PC-Compounds ::= { { id { id cid 71458848 }, 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 }, element { o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 32, 32, 32, 33, 33, 33, 34, 35, 36, 36, 36, 37, 37, 37, 40, 40, 40, 41, 41, 41, 42, 42, 43, 43, 44, 44, 44, 46, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 50, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 60, 60, 61, 61, 62 }, aid2 { 22, 24, 30, 38, 39, 45, 16, 24, 70, 21, 22, 75, 19, 30, 77, 27, 39, 87, 34, 35, 95, 33, 45, 99, 38, 110, 111, 41, 114, 115, 54, 126, 127, 17, 22, 63, 18, 64, 65, 28, 29, 66, 20, 24, 67, 26, 68, 69, 23, 38, 71, 25, 72, 73, 36, 37, 74, 31, 34, 30, 32, 76, 78, 79, 80, 81, 82, 83, 35, 43, 42, 84, 85, 39, 40, 86, 88, 47, 89, 90, 91, 92, 93, 94, 48, 96, 97, 44, 45, 98, 52, 53, 49, 102, 46, 100, 101, 50, 103, 104, 51, 105, 55, 56, 51, 108, 54, 106, 107, 109, 57, 112, 58, 113, 116, 117, 60, 118, 61, 119, 59, 120, 59, 121, 122, 62, 123, 62, 124, 125 }, order { double, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 17, bottom 22, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 9, top 24, bottom 20, below 67, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 8, top 23, bottom 38, below 71, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 10, top 32, bottom 30, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 12, top 39, bottom 40, below 86, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 14, top 44, bottom 45, below 98, parity clockwise, 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 }, conformers { { x { { 108996, 10, -4 }, { 72962, 10, -4 }, { 56034, 10, -4 }, { 128101, 10, -4 }, { 49355, 10, -4 }, { 32426, 10, -4 }, { 85854, 10, -4 }, { 105424, 10, -4 }, { 72497, 10, -4 }, { 62247, 10, -4 }, { 56499, 10, -4 }, { 4889, 10, -3 }, { 111637, 10, -4 }, { 3864, 10, -3 }, { 80887, 10, -4 }, { 92532, 10, -4 }, { 89426, 10, -4 }, { 96104, 10, -4 }, { 6939, 10, -3 }, { 59605, 10, -4 }, { 115209, 10, -4 }, { 102317, 10, -4 }, { 121888, 10, -4 }, { 76069, 10, -4 }, { 131673, 10, -4 }, { 56499, 10, -4 }, { 68925, 10, -4 }, { 92998, 10, -4 }, { 105889, 10, -4 }, { 65819, 10, -4 }, { 47037, 10, -4 }, { 7871, 10, -3 }, { 45783, 10, -4 }, { 62335, 10, -4 }, { 47037, 10, -4 }, { 134779, 10, -4 }, { 138351, 10, -4 }, { 118316, 10, -4 }, { 52462, 10, -4 }, { 35998, 10, -4 }, { 45318, 10, -4 }, { 81817, 10, -4 }, { 38376, 10, -4 }, { 55103, 10, -4 }, { 42212, 10, -4 }, { 5821, 10, -3 }, { 38376, 10, -4 }, { 32892, 10, -4 }, { 29716, 10, -4 }, { 67995, 10, -4 }, { 29716, 10, -4 }, { 75138, 10, -4 }, { 91602, 10, -4 }, { 71102, 10, -4 }, { 3957, 10, -3 }, { 23107, 10, -4 }, { 78245, 10, -4 }, { 94709, 10, -4 }, { 8803, 10, -3 }, { 36464, 10, -4 }, { 2, 10, 0 }, { 26678, 10, -4 }, { 94458, 10, -4 }, { 83957, 10, -4 }, { 856, 10, -2 }, { 9803, 10, -3 }, { 75457, 10, -4 }, { 594, 10, -2 }, { 53467, 10, -4 }, { 8778, 10, -3 }, { 113283, 10, -4 }, { 116624, 10, -4 }, { 1242, 10, -2 }, { 137739, 10, -4 }, { 101283, 10, -4 }, { 62859, 10, -4 }, { 78564, 10, -4 }, { 87104, 10, -4 }, { 91072, 10, -4 }, { 98891, 10, -4 }, { 107168, 10, -4 }, { 111956, 10, -4 }, { 104611, 10, -4 }, { 78916, 10, -4 }, { 84848, 10, -4 }, { 41643, 10, -4 }, { 64173, 10, -4 }, { 68535, 10, -4 }, { 140673, 10, -4 }, { 136705, 10, -4 }, { 128886, 10, -4 }, { 133736, 10, -4 }, { 142492, 10, -4 }, { 142966, 10, -4 }, { 58425, 10, -4 }, { 35793, 10, -4 }, { 2986, 10, -3 }, { 47244, 10, -4 }, { 54957, 10, -4 }, { 55309, 10, -4 }, { 61241, 10, -4 }, { 38376, 10, -4 }, { 58004, 10, -4 }, { 52072, 10, -4 }, { 38376, 10, -4 }, { 68201, 10, -4 }, { 74133, 10, -4 }, { 24347, 10, -4 }, { 24347, 10, -4 }, { 113563, 10, -4 }, { 105571, 10, -4 }, { 69072, 10, -4 }, { 95743, 10, -4 }, { 40566, 10, -4 }, { 32573, 10, -4 }, { 70896, 10, -4 }, { 64963, 10, -4 }, { 45637, 10, -4 }, { 18966, 10, -4 }, { 74104, 10, -4 }, { 100775, 10, -4 }, { 89956, 10, -4 }, { 40604, 10, -4 }, { 13933, 10, -4 }, { 24752, 10, -4 }, { 82813, 10, -4 }, { 85027, 10, -4 } }, y { { -46976, 10, -4 }, { -4572, 10, -3 }, { -13886, 10, -4 }, { -16399, 10, -4 }, { -6443, 10, -4 }, { 25391, 10, -4 }, { -34153, 10, -4 }, { -30028, 10, -4 }, { -19267, 10, -4 }, { 5125, 10, -4 }, { -56434, 10, -4 }, { 20011, 10, -4 }, { -11018, 10, -4 }, { 44402, 10, -4 }, { 62156, 10, -4 }, { -41596, 10, -4 }, { -51101, 10, -4 }, { -58544, 10, -4 }, { -28772, 10, -4 }, { -30834, 10, -4 }, { -27966, 10, -4 }, { -39534, 10, -4 }, { -35409, 10, -4 }, { -36215, 10, -4 }, { -33347, 10, -4 }, { -40339, 10, -4 }, { -2318, 10, -4 }, { -68049, 10, -4 }, { -56482, 10, -4 }, { -11824, 10, -4 }, { -43386, 10, -4 }, { -256, 10, -4 }, { 10506, 10, -4 }, { -48386, 10, -4 }, { -53386, 10, -4 }, { -23842, 10, -4 }, { -4079, 10, -3 }, { -18461, 10, -4 }, { 3062, 10, -4 }, { 8443, 10, -4 }, { 36959, 10, -4 }, { 9249, 10, -4 }, { -38386, 10, -4 }, { 39021, 10, -4 }, { 27454, 10, -4 }, { 48526, 10, -4 }, { -58386, 10, -4 }, { -1062, 10, -4 }, { -43386, 10, -4 }, { 50588, 10, -4 }, { -53386, 10, -4 }, { 16692, 10, -4 }, { 11311, 10, -4 }, { 60094, 10, -4 }, { -8505, 10, -4 }, { -3124, 10, -4 }, { 26197, 10, -4 }, { 20816, 10, -4 }, { 28259, 10, -4 }, { -1801, 10, -3 }, { -12629, 10, -4 }, { -20072, 10, -4 }, { -35702, 10, -4 }, { -48181, 10, -4 }, { -5598, 10, -3 }, { -52651, 10, -4 }, { -27493, 10, -4 }, { -24637, 10, -4 }, { -2996, 10, -3 }, { -28259, 10, -4 }, { -33859, 10, -4 }, { -38686, 10, -4 }, { -41162, 10, -4 }, { -32068, 10, -4 }, { -25414, 10, -4 }, { -3597, 10, -4 }, { -17988, 10, -4 }, { -66123, 10, -4 }, { -73942, 10, -4 }, { -69975, 10, -4 }, { -62548, 10, -4 }, { -55203, 10, -4 }, { -50415, 10, -4 }, { -6453, 10, -4 }, { -113, 10, -3 }, { 1512, 10, -3 }, { 11018, 10, -4 }, { -48386, 10, -4 }, { -25768, 10, -4 }, { -17948, 10, -4 }, { -21916, 10, -4 }, { -4493, 10, -3 }, { -45405, 10, -4 }, { -36649, 10, -4 }, { -62327, 10, -4 }, { 1464, 10, -3 }, { 9317, 10, -4 }, { 42852, 10, -4 }, { 21289, 10, -4 }, { 32824, 10, -4 }, { 38148, 10, -4 }, { -32186, 10, -4 }, { 54723, 10, -4 }, { 494, 10, -2 }, { -64586, 10, -4 }, { 44392, 10, -4 }, { 49715, 10, -4 }, { -40286, 10, -4 }, { -56486, 10, -4 }, { -5125, 10, -4 }, { -12296, 10, -4 }, { 15414, 10, -4 }, { 6697, 10, -4 }, { 50295, 10, -4 }, { 43123, 10, -4 }, { 6629, 10, -3 }, { 60967, 10, -4 }, { -7226, 10, -4 }, { 1491, 10, -4 }, { 30812, 10, -4 }, { 22095, 10, -4 }, { 34153, 10, -4 }, { -22625, 10, -4 }, { -13908, 10, -4 }, { -25966, 10, -4 }, { 68049, 10, -4 }, { 57541, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 16, 19, 21, 26, 26, 27, 31, 31, 33, 35, 41, 42, 42, 43, 47, 48, 48, 49, 52, 53, 55, 56, 57, 58, 60, 61 }, aid2 { 34, 35, 7, 9, 8, 31, 34, 10, 35, 43, 12, 47, 14, 52, 53, 49, 51, 55, 56, 51, 57, 58, 60, 61, 59, 59, 62, 62 } } } } } }, 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 { 143, 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 8 }, { 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 9 }, { 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 25 }, { 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 '00000371F07FF8000000000000000000000000000001600000003060 C000000000005801F400001E00100000000D28C19E043EC0F2C99000A803357754008280203102 2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000 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 "(2S)-2,6-diamino-N-[(1R)-1-benzyl-2-[[(1S)-1-benzyl-2-[[(1 R)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amin o]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]h exanamide" }, { 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 "(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2 S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3 -(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-ox o-3-phenylpropan-2-yl]hexanamide" }, { 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 "(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopent an-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hexanamide" }, { 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 "(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2 S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3 -(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-ox o-3-phenylpropan-2-yl]hexanamide" }, { 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 "(2S)-2,6-bis(azanyl)-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1- [[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidany lidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino] -1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2 -yl]hexanamide" }, { 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 "(2S)-2,6-diamino-N-[(1R)-1-benzyl-2-[[(1S)-1-benzyl-2-[[(1 R)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amin o]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethy l]hexanamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C47H65N9O6/c1-29(2)23-37(42(50)57)52-44(59)38(24- 30(3)4)54-47(62)41(27-33-28-51-36-21-12-11-19-34(33)36)56-46(61)40(26-32-17-9- 6-10-18-32)55-45(60)39(25-31-15-7-5-8-16-31)53-43(58)35(49)20-13-14-22-48/h5-1 2,15-19,21,28-30,35,37-41,51H,13-14,20,22-27,48-49H2,1-4H3,(H2,50,57)(H,52,59) (H,53,58)(H,54,62)(H,55,60)(H,56,61)/t35-,37-,38-,39+,40-,41+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HNTAESRRNIPPKP-CTVKABANSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 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 "851.50578083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C47H65N9O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "852.1" }, { 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)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)N C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCCCN)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CN C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CC CCN)N" }, { 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 { 256, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "851.50578083" } }, count { heavy-atom 62, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }