PC-Compounds ::= { { id { id cid 44357137 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 28, 29, 30, 30, 31, 32, 33, 34, 35, 35, 36, 37, 38, 38, 39, 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, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 73, 73, 74, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 80, 80, 80, 81, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 88, 89, 89, 90, 90, 90, 91, 91, 91, 92, 92, 92, 93, 93, 95, 95, 95, 96, 96, 97, 98, 98, 98, 100, 100, 102, 102, 102, 103, 104, 104, 104, 105, 105, 106, 106, 107, 107, 107, 108, 108, 108, 110, 110, 110, 113, 113, 113, 114, 114, 114, 115, 115, 116, 117, 117, 118, 118, 120, 120, 121, 121, 122, 122, 123, 123, 124, 124, 124, 125, 125, 126, 126, 127, 127, 128, 128, 129, 130, 130, 131, 133, 133, 133, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 139, 139, 140, 140, 140, 141, 142, 142, 144, 144, 144, 145, 145, 145, 146, 146, 146, 147, 147, 147, 149, 149, 149, 150, 150, 151, 151, 151, 153, 153, 155, 155, 155, 156, 156, 156, 157, 158, 160, 160, 162, 162, 162, 163, 163, 164, 164, 165, 165, 166, 166, 167, 167, 168, 168, 170, 171, 171, 172, 172, 173, 174, 175, 175, 175, 176, 176, 176 }, aid2 { 79, 85, 167, 176, 72, 74, 75, 81, 82, 87, 88, 94, 232, 96, 237, 94, 97, 99, 101, 103, 105, 251, 109, 112, 253, 111, 112, 116, 119, 266, 119, 132, 280, 129, 134, 138, 141, 143, 304, 143, 148, 152, 154, 161, 316, 159, 161, 169, 320, 169, 173, 66, 70, 72, 65, 71, 74, 75, 78, 194, 76, 81, 195, 82, 84, 204, 83, 88, 209, 87, 95, 216, 90, 93, 97, 89, 103, 223, 100, 109, 235, 101, 107, 238, 99, 240, 241, 108, 111, 245, 106, 116, 248, 118, 129, 260, 130, 138, 271, 134, 278, 279, 139, 141, 284, 142, 148, 290, 144, 154, 296, 149, 152, 297, 146, 159, 298, 157, 158, 303, 156, 173, 309, 67, 72, 177, 69, 75, 178, 68, 179, 180, 71, 181, 182, 73, 183, 184, 73, 185, 186, 187, 188, 189, 190, 76, 77, 191, 79, 192, 193, 80, 82, 196, 197, 198, 199, 200, 201, 83, 202, 203, 86, 87, 205, 206, 207, 208, 94, 210, 211, 89, 96, 212, 91, 99, 213, 92, 214, 215, 93, 217, 218, 219, 220, 98, 101, 221, 102, 222, 100, 104, 224, 225, 105, 226, 227, 228, 229, 106, 112, 230, 231, 233, 234, 110, 236, 111, 113, 239, 109, 114, 242, 115, 243, 244, 119, 249, 250, 117, 246, 247, 120, 121, 118, 122, 123, 124, 252, 125, 254, 126, 255, 127, 256, 128, 257, 134, 258, 259, 131, 261, 131, 262, 132, 263, 132, 264, 130, 133, 265, 267, 135, 268, 269, 136, 137, 270, 272, 273, 274, 275, 276, 277, 139, 140, 281, 143, 282, 283, 142, 145, 285, 148, 151, 286, 161, 288, 289, 147, 152, 287, 150, 291, 292, 154, 155, 293, 153, 158, 160, 294, 295, 157, 163, 169, 299, 300, 159, 162, 301, 164, 302, 165, 166, 167, 305, 306, 168, 307, 170, 308, 171, 310, 172, 311, 312, 313, 170, 314, 315, 174, 317, 174, 318, 175, 319, 321, 322, 323, 324, 325, 326 }, order { single, single, single, single, double, double, double, double, double, double, double, single, single, single, single, double, double, double, double, double, single, single, double, single, single, double, double, double, single, single, double, single, single, double, double, double, double, single, single, double, double, double, double, single, single, double, double, single, single, 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, 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, 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, double, single, single, single, single, single, double, single, single, single, double, 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, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 65, above 42, top 72, bottom 67, below 177, parity counterclockwise, type tetrahedral }, tetrahedral { center 66, above 41, top 75, bottom 69, below 178, parity counterclockwise, type tetrahedral }, tetrahedral { center 76, above 44, top 77, bottom 74, below 191, parity counterclockwise, type tetrahedral }, tetrahedral { center 78, above 43, top 80, bottom 82, below 196, parity clockwise, type tetrahedral }, tetrahedral { center 84, above 45, top 87, bottom 86, below 205, parity counterclockwise, type tetrahedral }, tetrahedral { center 89, above 49, top 96, bottom 88, below 212, parity counterclockwise, type tetrahedral }, tetrahedral { center 90, above 48, top 99, bottom 91, below 213, parity counterclockwise, type tetrahedral }, tetrahedral { center 95, above 47, top 101, bottom 98, below 221, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 11, top 89, bottom 102, below 222, parity clockwise, type tetrahedral }, tetrahedral { center 100, above 50, top 97, bottom 105, below 226, parity clockwise, type tetrahedral }, tetrahedral { center 106, above 54, top 110, bottom 103, below 236, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 51, top 111, bottom 113, below 239, parity clockwise, type tetrahedral }, tetrahedral { center 108, above 53, top 109, bottom 114, below 242, parity clockwise, type tetrahedral }, tetrahedral { center 118, above 55, top 124, bottom 116, below 252, parity counterclockwise, type tetrahedral }, tetrahedral { center 130, above 56, top 133, bottom 129, below 265, parity counterclockwise, type tetrahedral }, tetrahedral { center 139, above 58, top 140, bottom 138, below 281, parity counterclockwise, type tetrahedral }, tetrahedral { center 142, above 59, top 145, bottom 141, below 285, parity counterclockwise, type tetrahedral }, tetrahedral { center 144, above 60, top 151, bottom 148, below 286, parity counterclockwise, type tetrahedral }, tetrahedral { center 146, above 62, top 147, bottom 152, below 287, parity clockwise, type tetrahedral }, tetrahedral { center 149, above 61, top 155, bottom 154, below 293, parity counterclockwise, type tetrahedral }, tetrahedral { center 156, above 64, top 162, bottom 159, below 301, 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 }, conformers { { x { { 177978, 10, -4 }, { 98277, 10, -4 }, { 212608, 10, -4 }, { 199116, 10, -4 }, { 223027, 10, -4 }, { 163848, 10, -4 }, { 256864, 10, -4 }, { 292132, 10, -4 }, { 155003, 10, -4 }, { 281706, 10, -4 }, { 139149, 10, -4 }, { 291417, 10, -4 }, { 313504, 10, -4 }, { 306714, 10, -4 }, { 285995, 10, -4 }, { 119735, 10, -4 }, { 343345, 10, -4 }, { 341042, 10, -4 }, { 328114, 10, -4 }, { 321263, 10, -4 }, { 318403, 10, -4 }, { 111378, 10, -4 }, { 281849, 10, -4 }, { 298507, 10, -4 }, { 372664, 10, -4 }, { 12707, 10, -3 }, { 141502, 10, -4 }, { 95236, 10, -4 }, { 64658, 10, -4 }, { 78034, 10, -4 }, { 94498, 10, -4 }, { 44391, 10, -4 }, { 87561, 10, -4 }, { 57741, 10, -4 }, { 38205, 10, -4 }, { 9424, 10, -3 }, { 55153, 10, -4 }, { 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{ 83668, 10, -4 }, { 81606, 10, -4 }, { 6672, 10, -3 }, { 59277, 10, -4 }, { 84713, 10, -4 }, { 55959, 10, -4 }, { 49772, 10, -4 }, { 7467, 10, -3 }, { 64885, 10, -4 }, { 53896, 10, -4 }, { 74204, 10, -4 }, { 61778, 10, -4 }, { 48516, 10, -4 }, { 77776, 10, -4 }, { 52316, 10, -4 }, { 67526, 10, -4 }, { 8371, 10, -3 }, { 97812, 10, -4 }, { 52316, 10, -4 }, { 67614, 10, -4 }, { 91133, 10, -4 }, { 3901, 10, -3 }, { 4771, 10, -3 }, { 94705, 10, -4 }, { 43656, 10, -4 }, { 43656, 10, -4 }, { 36948, 10, -4 }, { 31567, 10, -4 }, { 101383, 10, -4 }, { 34995, 10, -4 }, { 91153, 10, -4 }, { 34995, 10, -4 }, { 27443, 10, -4 }, { 22062, 10, -4 }, { 114275, 10, -4 }, { 2, 10, 0 }, { 12406, 10, -3 }, { 104955, 10, -4 }, { 206418, 10, -4 }, { 227026, 10, -4 }, { 216157, 10, -4 }, { 212533, 10, -4 }, { 204855, 10, -4 }, { 196636, 10, -4 }, { 243935, 10, -4 }, { 247057, 10, -4 }, { 229937, 10, -4 }, { 222893, 10, -4 }, { 190365, 10, -4 }, { 18891, 10, -3 }, { 244965, 10, -4 }, { 238619, 10, -4 }, { 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10, -4 }, { -162055, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 63, 63, 65, 66, 76, 78, 84, 89, 90, 95, 96, 100, 106, 107, 108, 115, 115, 117, 117, 118, 120, 121, 122, 123, 125, 126, 127, 128, 130, 139, 142, 144, 146, 149, 150, 150, 153, 153, 156, 157, 160, 160, 163, 164, 165, 166, 168, 171, 172 }, aid2 { 157, 158, 72, 75, 44, 43, 45, 49, 99, 47, 11, 50, 54, 51, 53, 120, 121, 122, 123, 55, 125, 126, 127, 128, 131, 131, 132, 132, 56, 58, 59, 60, 62, 61, 153, 158, 157, 163, 64, 164, 165, 166, 168, 170, 171, 172, 170, 174, 174 } } } } } }, 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 { 578, 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 40 }, { 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 30 }, { 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 72 }, { 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 '00000371F07FFE00600000000000000000000000000162C58B003060 C180000000005801F400001E04100800000D3CE5DE06BECEF3C99208A80335F75C008280203122 3008D9A1BE6C980A76FEE2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000 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 "(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[[2-[[(2 S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)- 2-[[(2S)-2-acetamido-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propano yl]amino]-3-carboxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-carboxy-propa noyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo -butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]ami no]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]am ino]propanoyl]amino]-3-carboxy-propanoyl]amino]-5-[[(1R)-2-[[(1R)-2-[[(1R)-2-[ (2R)-2-carbamoylpyrrolidin-1-yl]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hy droxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-5- oxo-pentanoic 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 "(4R)-4-[[(2R)-2-[[(2S)-2-[[[(2R)-1-[[(2R)-1-[(2S)-2-[[2-[[ (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S )-2-[[(2S)-2-acetamido-4-(methylthio)-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-ox opropyl]amino]-3-carboxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-carb oxy-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino ]-4-amino-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobut yl]amino]-1-oxoethyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxometh yl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-3-carboxy-1-oxopropyl] amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2R)-2-carbamoyl-1-pyrrolidinyl]-3-hydrox y-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carbox y-1-oxopropan-2-yl]amino]-5-oxopentanoic 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 "(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R )-1-[(2R)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)- 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S )-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanyl butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]am ino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]ami no]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]am ino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidin e-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-carboxypropanoyl] amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2R)-2-carbam oylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-ox opropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic 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 "(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[[2-[[(2 S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)- 2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoy l]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl ]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutano yl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-met hylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propan oyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2R)-2-carb amoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1- oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic 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 "(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[2-[[(2S ,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2 -[[(2S)-2-acetamido-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoy l]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]- 4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl ]amino]-4-methyl-pentanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-p henyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-4-methylsulfan yl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]propanoyl]am ino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[ (2R)-2-aminocarbonylpyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-propan-2-yl]am ino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis (oxidanylidene)butan-2-yl]amino]-5-oxidanylidene-pentanoic 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 "(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[[2-[[(2 S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)- 2-[[(2S)-2-acetamido-4-(methylthio)butanoyl]amino]-3-(1H-indol-3-yl)propanoyl] amino]-3-carboxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-carboxy-propanoy l]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-keto-b utanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino ]-4-(methylthio)butanoyl]prolyl]prolyl]amino]propanoyl]amino]-3-carboxy-propan oyl]amino]-5-[[(1R)-2-[[(1R)-2-[[(1R)-2-[(2R)-2-carbamoylpyrrolidino]-2-keto-1 -methylol-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-1-(carboxymethy l)-2-keto-ethyl]amino]-5-keto-valeric 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/C112H150N24O38S2/c1-55(2)41-69(122-103(165)77(49- 89(149)150)131-106(168)79(51-91(153)154)129-98(160)70(42-59-19-10-8-11-20-59)1 23-105(167)78(50-90(151)152)130-100(162)73(45-62-52-115-65-24-15-14-23-64(62)6 5)126-96(158)67(34-39-175-6)118-58(5)139)97(159)127-74(46-84(113)141)101(163)1 25-72(43-60-21-12-9-13-22-60)107(169)133-92(57(4)138)109(171)116-53-85(142)119 -68(35-40-176-7)110(172)136-38-18-27-83(136)112(174)135-37-17-26-82(135)108(17 0)117-56(3)94(156)121-75(47-87(145)146)102(164)120-66(32-33-86(143)144)95(157) 128-76(48-88(147)148)104(166)124-71(44-61-28-30-63(140)31-29-61)99(161)132-80( 54-137)111(173)134-36-16-25-81(134)93(114)155/h8-15,19-24,28-31,52,55-57,66-83 ,92,115,137-138,140H,16-18,25-27,32-51,53-54H2,1-7H3,(H2,113,141)(H2,114,155)( H,116,171)(H,117,170)(H,118,139)(H,119,142)(H,120,164)(H,121,156)(H,122,165)(H ,123,167)(H,124,166)(H,125,163)(H,126,158)(H,127,159)(H,128,157)(H,129,160)(H, 130,162)(H,131,168)(H,132,161)(H,133,169)(H,143,144)(H,145,146)(H,147,148)(H,1 49,150)(H,151,152)(H,153,154)/t56-,57+,66+,67-,68-,69-,70-,71+,72-,73-,74-,75+ ,76+,77-,78-,79-,80+,81+,82+,83+,92-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XKTZWUACRZHVAN-VADRZIEHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2504.0017836" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C112H150N24O38S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2504.7" }, { 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(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O )C(=O)NCC(=O)NC(CCSC)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC (CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CO)C(=O)N5CCCC5C(=O) N)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(=O)O)NC(=O)C (CC7=CNC8=CC=CC=C87)NC(=O)C(CCSC)NC(=O)C" }, { 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)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@@H]1C( =O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[ C@H](CC(=O)O)C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)N[C@H](CO)C(=O)N4CCC[C@@H]4C(=O) N)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]( CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)O)NC(=O )[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCSC)NC(=O)C)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 { 102, 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 "2502.9984288" } }, count { heavy-atom 176, atom-chiral 21, atom-chiral-def 21, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }