PC-Compounds ::= { { id { id cid 16131310 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412 }, element { s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 33, 34, 34, 35, 36, 37, 38, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 88, 89, 89, 90, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 95, 96, 96, 96, 98, 98, 98, 99, 99, 99, 100, 101, 101, 102, 102, 103, 105, 105, 105, 106, 106, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 112, 112, 112, 113, 113, 114, 114, 115, 115, 115, 116, 116, 116, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 123, 123, 124, 124, 125, 126, 126, 127, 127, 127, 128, 129, 129, 129, 130, 130, 130, 132, 132, 132, 134, 134, 135, 135, 136, 136, 136, 137, 137, 137, 138, 140, 140, 141, 141, 141, 142, 142, 142, 143, 144, 144, 145, 145, 146, 146, 147, 147, 149, 150, 150, 151, 151, 151, 152, 153, 153, 154, 154, 154, 155, 155, 155, 156, 157, 158, 158, 159, 159, 160, 160, 160, 161, 161, 161, 163, 163, 164, 164, 164, 165, 166, 166, 167, 167, 168, 169, 169, 169, 170, 171, 171, 172, 172, 172, 174, 174, 176, 176, 177, 177, 178, 178, 178, 180, 180, 180, 181, 181, 182, 182, 183, 183, 184, 185, 185, 185, 186, 186, 186, 187, 187, 187, 189, 189, 190, 190, 190, 191, 191, 191, 192, 192, 192, 194, 194, 197, 197, 197, 198, 199, 200, 200, 201, 201, 201, 202, 202, 202, 203, 203, 204, 204, 205, 206, 206, 207, 207, 209, 210, 210, 210, 212, 212, 213, 213, 213 }, aid2 { 212, 213, 87, 88, 90, 91, 97, 100, 104, 273, 103, 104, 111, 118, 143, 117, 118, 125, 131, 138, 139, 143, 147, 321, 148, 322, 149, 152, 156, 157, 162, 165, 173, 174, 366, 179, 181, 389, 188, 193, 200, 401, 195, 196, 205, 208, 211, 79, 82, 88, 83, 86, 90, 87, 93, 230, 89, 100, 238, 91, 98, 239, 92, 103, 240, 97, 105, 245, 102, 117, 256, 106, 125, 261, 107, 133, 265, 111, 130, 272, 116, 138, 285, 126, 149, 289, 131, 307, 308, 139, 146, 309, 133, 311, 312, 133, 313, 140, 152, 314, 150, 156, 325, 153, 157, 326, 158, 165, 335, 159, 339, 340, 162, 345, 346, 163, 170, 166, 173, 349, 167, 175, 350, 168, 170, 172, 179, 354, 178, 188, 364, 175, 368, 369, 175, 373, 185, 195, 379, 191, 193, 380, 187, 196, 381, 198, 199, 390, 192, 205, 391, 206, 404, 405, 208, 406, 407, 211, 408, 409, 80, 87, 214, 81, 215, 216, 82, 217, 218, 219, 220, 84, 91, 221, 85, 222, 223, 86, 224, 225, 226, 227, 89, 94, 228, 92, 95, 229, 96, 97, 231, 104, 232, 233, 101, 234, 235, 99, 236, 237, 109, 111, 241, 107, 242, 243, 102, 113, 114, 108, 244, 106, 110, 118, 246, 112, 247, 248, 249, 115, 250, 251, 252, 253, 254, 119, 120, 255, 124, 257, 258, 122, 259, 123, 260, 131, 262, 263, 117, 121, 264, 266, 267, 268, 269, 270, 271, 127, 274, 275, 128, 276, 128, 277, 134, 135, 126, 129, 278, 136, 137, 279, 280, 132, 281, 282, 139, 283, 284, 141, 142, 286, 144, 287, 145, 288, 290, 291, 292, 293, 294, 295, 140, 147, 296, 297, 298, 299, 300, 301, 302, 146, 148, 303, 148, 304, 305, 306, 151, 310, 150, 315, 316, 317, 318, 319, 153, 154, 320, 155, 323, 324, 162, 327, 328, 159, 158, 160, 329, 161, 330, 163, 331, 332, 164, 333, 334, 168, 336, 167, 337, 338, 166, 169, 341, 342, 343, 344, 171, 347, 348, 351, 176, 177, 173, 174, 352, 180, 353, 182, 355, 183, 356, 179, 181, 357, 358, 359, 360, 190, 361, 184, 362, 184, 363, 365, 186, 193, 367, 189, 370, 371, 188, 200, 372, 194, 199, 374, 375, 376, 196, 201, 377, 195, 197, 378, 198, 203, 202, 382, 383, 204, 384, 387, 388, 208, 385, 386, 211, 392, 393, 207, 394, 209, 395, 206, 210, 396, 209, 397, 398, 212, 399, 400, 402, 403, 410, 411, 412 }, order { single, single, double, double, double, double, double, double, single, single, double, double, double, single, single, double, double, double, double, double, double, double, single, single, single, single, double, double, double, double, double, double, double, single, single, double, single, single, double, double, single, single, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 79, above 40, top 80, bottom 87, below 214, parity clockwise, type tetrahedral }, tetrahedral { center 83, above 41, top 84, bottom 91, below 221, parity clockwise, type tetrahedral }, tetrahedral { center 89, above 43, top 94, bottom 88, below 228, parity counterclockwise, type tetrahedral }, tetrahedral { center 92, above 45, top 95, bottom 90, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 93, above 42, top 96, bottom 97, below 231, parity clockwise, type tetrahedral }, tetrahedral { center 98, above 44, top 109, bottom 111, below 241, parity clockwise, type tetrahedral }, tetrahedral { center 102, above 47, top 108, bottom 100, below 244, parity counterclockwise, type tetrahedral }, tetrahedral { center 105, above 46, top 110, bottom 118, below 246, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 48, top 112, bottom 103, below 247, parity counterclockwise, type tetrahedral }, tetrahedral { center 116, above 51, top 121, bottom 117, below 264, parity counterclockwise, type tetrahedral }, tetrahedral { center 126, above 52, top 129, bottom 125, below 278, parity counterclockwise, type tetrahedral }, tetrahedral { center 140, above 57, top 147, bottom 138, below 296, parity counterclockwise, type tetrahedral }, tetrahedral { center 147, above 20, top 140, bottom 151, below 310, parity clockwise, type tetrahedral }, tetrahedral { center 153, above 59, top 154, bottom 152, below 320, parity counterclockwise, type tetrahedral }, tetrahedral { center 158, above 60, top 160, bottom 157, below 329, parity counterclockwise, type tetrahedral }, tetrahedral { center 159, above 61, top 161, bottom 156, below 330, parity counterclockwise, type tetrahedral }, tetrahedral { center 163, above 63, top 160, bottom 168, below 336, parity any, type tetrahedral }, tetrahedral { center 166, above 64, top 169, bottom 165, below 341, parity counterclockwise, type tetrahedral }, tetrahedral { center 172, above 67, top 174, bottom 173, below 352, parity counterclockwise, type tetrahedral }, tetrahedral { center 174, above 29, top 172, bottom 180, below 353, parity clockwise, type tetrahedral }, tetrahedral { center 178, above 68, top 181, bottom 179, below 357, parity counterclockwise, type tetrahedral }, tetrahedral { center 181, above 31, top 178, bottom 190, below 361, parity clockwise, type tetrahedral }, tetrahedral { center 185, above 71, top 186, bottom 193, below 367, parity clockwise, type tetrahedral }, tetrahedral { center 187, above 73, top 200, bottom 188, below 372, parity counterclockwise, type tetrahedral }, tetrahedral { center 191, above 72, top 201, bottom 196, below 377, parity counterclockwise, type tetrahedral }, tetrahedral { center 192, above 75, top 197, bottom 195, below 378, parity counterclockwise, type tetrahedral }, tetrahedral { center 206, above 76, top 210, bottom 205, below 396, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412 }, conformers { { x { { 29782, 10, -4 }, { 31673, 10, -3 }, { 30571, 10, -3 }, { 408775, 10, -4 }, { 416012, 10, -4 }, { 31673, 10, -3 }, { 285495, 10, -4 }, { 279258, 10, -4 }, { 401344, 10, -4 }, { 2962, 10, -2 }, { 390031, 10, -4 }, { 299409, 10, -4 }, { 301243, 10, -4 }, { 308069, 10, -4 }, { 415223, 10, -4 }, { 325616, 10, -4 }, { 269438, 10, -4 }, { 36271, 10, -3 }, { 33539, 10, -3 }, { 246259, 10, -4 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wedge-down, wedge-up, aromatic, aromatic, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-down, wavy, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic }, aid1 { 74, 74, 79, 83, 89, 92, 93, 98, 101, 101, 102, 105, 106, 113, 114, 116, 122, 123, 124, 124, 126, 134, 135, 140, 144, 145, 147, 153, 158, 159, 163, 166, 171, 171, 172, 174, 176, 177, 178, 181, 182, 183, 185, 187, 189, 189, 191, 192, 194, 194, 198, 203, 204, 206, 207 }, aid2 { 198, 199, 87, 91, 43, 45, 42, 44, 113, 114, 47, 46, 48, 122, 123, 51, 128, 128, 134, 135, 52, 144, 145, 57, 148, 148, 20, 59, 60, 61, 160, 64, 176, 177, 67, 29, 182, 183, 68, 31, 184, 184, 71, 73, 194, 199, 72, 75, 198, 203, 204, 207, 209, 76, 209 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 712, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 44 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 41 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 95 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FFE00400000000000000000000000000162C588003060 C180000000005801F400001E04100800000D3CE5DE06BFCEF3C99608A80335F77C00828021B122 3009D9A1BE6C988A76FEE2D9B397700866F613D8D807BFCBE08EA0000000000200004000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amin o-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S) -2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-5-oxo-pent anoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy -propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl -propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]- 3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-[ (2S)-2-[[(1S)-1-[[(1S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[ 2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl] amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-ca rbonyl]amino]propanoyl]amino]acetyl]amino]acetyl]oxycarbonyl-2-methyl-propyl]c arbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amin o-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S) -2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-1,5-dioxop entyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-hydr oxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino] -1-oxo-3-phenylpropyl]amino]-3-(4H-imidazol-4-yl)-1-oxopropyl]amino]-1,5-dioxo pentyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-diox opentyl]amino]-4-[(2S)-2-[[[(2S)-1-[[(2S)-1-[2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2- [[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-carbamimidamido-1-oxopentyl]amino]-1-ox oethyl]amino]-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amin o]-1-oxo-3-phenylpropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-1 -oxoethyl]amino]-1-oxoethoxy]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamid o-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2 S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2- [[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4- methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)pr opanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoy l]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4H-imidaz ol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-meth ylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2 S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S )-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino ]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3- phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]acet yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carb amoyl]pyrrolidin-1-yl]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amin o-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S) -2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentan oyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypro panoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropan oyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydrox ybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[(2S)-2-[[(2 S)-1-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2- amino-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]- 3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]a mino]propanoyl]amino]acetyl]amino]acetyl]oxy-3-methyl-1-oxobutan-2-yl]amino]-5 -carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3S)-3-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-aza nyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[( 2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-oxi danylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene- butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxida nyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]am ino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pent anoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[2-[ 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanyl-5-carbamimida mido-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphen yl)propanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl ]amino]ethanoylamino]ethanoyloxy]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5 -carbamimidamido-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxid anylidene-butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amin o-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S) -2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-5-keto-pentan oyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy- propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl- propanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-keto-pentanoyl]amino]- 3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-4- [(2S)-2-[[(1S)-1-[[(1S)-1-[2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[ [2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl ]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]prolyl]amino]pr opanoyl]amino]acetyl]amino]acetyl]oxycarbonyl-2-methyl-propyl]carbamoyl]-4-gua nidino-butyl]carbamoyl]pyrrolidino]-4-keto-butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C135H199N39O38S/c1-66(2)50-87(155-104(185)62-152- 112(190)80(136)29-20-45-147-134(142)143)118(196)160-89(53-75-34-36-78(179)37-3 5-75)121(199)166-94(54-74-26-16-13-17-27-74)131(209)173-47-22-32-97(173)126(20 4)154-69(7)111(189)151-61-103(184)150-63-106(188)212-133(211)107(68(5)6)169-11 6(194)83(31-21-46-148-135(144)145)159-127(205)98-33-23-48-174(98)132(210)95(58 -105(186)187)167-115(193)85(39-42-100(139)181)157-119(197)88(51-67(3)4)164-128 (206)108(70(8)176)170-117(195)86(40-43-101(140)182)158-123(201)92(56-77-60-146 -65-153-77)162-120(198)90(52-73-24-14-12-15-25-73)165-129(207)109(71(9)177)172 -130(208)110(72(10)178)171-125(203)96(64-175)168-124(202)93(57-102(141)183)163 -122(200)91(55-76-59-149-82-30-19-18-28-79(76)82)161-114(192)84(38-41-99(138)1 80)156-113(191)81(137)44-49-213-11/h12-19,24-28,30,34-37,59-60,65-72,77,80-81, 83-98,107-110,149,175-179H,20-23,29,31-33,38-58,61-64,136-137H2,1-11H3,(H2,138 ,180)(H2,139,181)(H2,140,182)(H2,141,183)(H,150,184)(H,151,189)(H,152,190)(H,1 54,204)(H,155,185)(H,156,191)(H,157,197)(H,158,201)(H,159,205)(H,160,196)(H,16 1,192)(H,162,198)(H,163,200)(H,164,206)(H,165,207)(H,166,199)(H,167,193)(H,168 ,202)(H,169,194)(H,170,195)(H,171,203)(H,172,208)(H,186,187)(H4,142,143,147)(H 4,144,145,148)/t69-,70+,71+,72+,77?,80-,81-,83-,84-,85-,86-,87-,88-,89-,90-,91 -,92-,93-,94-,95-,96-,97-,98-,107-,108-,109-,110-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SPSXSWRZQFPVTJ-ZQQKUFEYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -108, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3007.4592491" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C135H199N39O38S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3008.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O) N3CCCC3C(=O)NC(C)C(=O)NCC(=O)NCC(=O)OC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C4C CCN4C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCC(= O)N)NC(=O)C(CC5C=NC=N5)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O) C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC) N)NC(=O)CNC(=O)C(CCCNC(=N)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C( =O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C) C(=O)OC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC( =O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N)NC (=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5C=NC=N5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H] ([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C @H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)N)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 128, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "3006.4558942" } }, count { heavy-atom 213, atom-chiral 27, atom-chiral-def 26, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }