PC-Compounds ::= { { id { id cid 73159988 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, 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, 5, 6, 7, 7, 8, 8, 9, 10, 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, 22, 22, 22, 23, 23, 23, 24, 24, 27, 27, 27, 28, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 34, 35, 35, 37, 37, 37, 38, 38, 39, 39, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 46, 46, 47, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 57, 57, 58, 58 }, aid2 { 25, 26, 30, 36, 42, 103, 40, 48, 106, 49, 107, 48, 49, 59, 108, 19, 26, 65, 22, 30, 68, 25, 32, 76, 23, 36, 77, 28, 29, 78, 33, 40, 82, 35, 94, 95, 20, 25, 60, 21, 61, 62, 24, 29, 26, 31, 63, 27, 30, 64, 28, 38, 39, 66, 67, 41, 69, 48, 70, 71, 37, 49, 72, 36, 42, 73, 35, 43, 44, 74, 40, 75, 46, 79, 80, 45, 81, 50, 51, 47, 83, 84, 85, 86, 87, 88, 89, 90, 91, 47, 92, 52, 53, 93, 54, 96, 55, 97, 57, 98, 58, 99, 56, 100, 56, 101, 102, 59, 104, 59, 105 }, order { double, double, double, double, single, single, double, single, single, 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, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 12, top 20, bottom 25, below 60, parity any, type tetrahedral }, tetrahedral { center 22, above 13, top 26, bottom 31, below 63, parity any, type tetrahedral }, tetrahedral { center 23, above 15, top 27, bottom 30, below 64, parity any, type tetrahedral }, tetrahedral { center 32, above 14, top 37, bottom 49, below 72, parity any, type tetrahedral }, tetrahedral { center 33, above 17, top 36, bottom 42, below 73, parity any, type tetrahedral }, tetrahedral { center 35, above 18, top 34, bottom 40, below 75, parity any, 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 }, conformers { { x { { 63246, 10, -4 }, { 46318, 10, -4 }, { 65422, 10, -4 }, { 68529, 10, -4 }, { 94312, 10, -4 }, { 87634, 10, -4 }, { 36067, 10, -4 }, { 86388, 10, -4 }, { 39639, 10, -4 }, { 69925, 10, -4 }, { 119315, 10, -4 }, { 62781, 10, -4 }, { 68994, 10, -4 }, { 76138, 10, -4 }, { 84993, 10, -4 }, { 46783, 10, -4 }, { 74742, 10, -4 }, { 74277, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 59209, 10, -4 }, { 81886, 10, -4 }, { 3732, 10, -3 }, { 66353, 10, -4 }, { 56103, 10, -4 }, { 88564, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 72101, 10, -4 }, { 52531, 10, -4 }, { 82816, 10, -4 }, { 81421, 10, -4 }, { 61385, 10, -4 }, { 7117, 10, -3 }, { 78314, 10, -4 }, { 92601, 10, -4 }, { 2866, 10, -3 }, { 98349, 10, -4 }, { 77849, 10, -4 }, { 2866, 10, -3 }, { 91206, 10, -4 }, { 54707, 10, -4 }, { 58279, 10, -4 }, { 2, 10, 0 }, { 9928, 10, -3 }, { 2, 10, 0 }, { 42746, 10, -4 }, { 7971, 10, -3 }, { 105028, 10, -4 }, { 101456, 10, -4 }, { 109065, 10, -4 }, { 96173, 10, -4 }, { 114813, 10, -4 }, { 111241, 10, -4 }, { 11792, 10, -3 }, { 115743, 10, -4 }, { 102852, 10, -4 }, { 112637, 10, -4 }, { 55534, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 61135, 10, -4 }, { 77745, 10, -4 }, { 68848, 10, -4 }, { 83301, 10, -4 }, { 90877, 10, -4 }, { 73135, 10, -4 }, { 58819, 10, -4 }, { 57794, 10, -4 }, { 50218, 10, -4 }, { 84742, 10, -4 }, { 75354, 10, -4 }, { 55319, 10, -4 }, { 77237, 10, -4 }, { 78064, 10, -4 }, { 91059, 10, -4 }, { 48709, 10, -4 }, { 97865, 10, -4 }, { 90289, 10, -4 }, { 2866, 10, -3 }, { 68676, 10, -4 }, { 2866, 10, -3 }, { 91412, 10, -4 }, { 97344, 10, -4 }, { 59322, 10, -4 }, { 50566, 10, -4 }, { 50092, 10, -4 }, { 52386, 10, -4 }, { 56353, 10, -4 }, { 64172, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 70136, 10, -4 }, { 80344, 10, -4 }, { 103102, 10, -4 }, { 97315, 10, -4 }, { 110991, 10, -4 }, { 90106, 10, -4 }, { 118954, 10, -4 }, { 113167, 10, -4 }, { 123986, 10, -4 }, { 100379, 10, -4 }, { 12181, 10, -3 }, { 100926, 10, -4 }, { 3, 10, 0 }, { 84462, 10, -4 }, { 125382, 10, -4 } }, y { { -49205, 10, -4 }, { -17371, 10, -4 }, { 13207, 10, -4 }, { 22712, 10, -4 }, { 45847, 10, -4 }, { 5329, 10, -3 }, { 702, 10, -3 }, { -62029, 10, -4 }, { -9928, 10, -4 }, { -56648, 10, -4 }, { -72791, 10, -4 }, { -22752, 10, -4 }, { -3741, 10, -4 }, { -37638, 10, -4 }, { 17331, 10, -4 }, { -59919, 10, -4 }, { 41722, 10, -4 }, { 68176, 10, -4 }, { -32257, 10, -4 }, { -34319, 10, -4 }, { -43824, 10, -4 }, { -5803, 10, -4 }, { 7826, 10, -4 }, { -46872, 10, -4 }, { -397, 10, -2 }, { -15309, 10, -4 }, { 383, 10, -4 }, { -56872, 10, -4 }, { -51872, 10, -4 }, { 5764, 10, -4 }, { 164, 10, -3 }, { -45081, 10, -4 }, { 3428, 10, -3 }, { 56609, 10, -4 }, { 58671, 10, -4 }, { 24774, 10, -4 }, { -43019, 10, -4 }, { -41872, 10, -4 }, { 2445, 10, -4 }, { 51228, 10, -4 }, { -61872, 10, -4 }, { 36342, 10, -4 }, { 64052, 10, -4 }, { 47103, 10, -4 }, { -46872, 10, -4 }, { -50462, 10, -4 }, { -56872, 10, -4 }, { -423, 10, -4 }, { -54586, 10, -4 }, { -4998, 10, -4 }, { 1195, 10, -3 }, { -48399, 10, -4 }, { -59967, 10, -4 }, { -2936, 10, -4 }, { 14013, 10, -4 }, { 657, 10, -3 }, { -55842, 10, -4 }, { -6741, 10, -3 }, { -65348, 10, -4 }, { -27642, 10, -4 }, { -28122, 10, -4 }, { -33446, 10, -4 }, { 9, 10, -3 }, { 12441, 10, -4 }, { -21473, 10, -4 }, { -2893, 10, -4 }, { -5369, 10, -4 }, { -8356, 10, -4 }, { -51872, 10, -4 }, { 4916, 10, -4 }, { 7392, 10, -4 }, { -39188, 10, -4 }, { 33001, 10, -4 }, { 5533, 10, -3 }, { 59949, 10, -4 }, { -31745, 10, -4 }, { 1861, 10, -3 }, { -65812, 10, -4 }, { -39742, 10, -4 }, { -37266, 10, -4 }, { -35672, 10, -4 }, { 40444, 10, -4 }, { -68072, 10, -4 }, { 30145, 10, -4 }, { 35468, 10, -4 }, { 68192, 10, -4 }, { 68666, 10, -4 }, { 59911, 10, -4 }, { 4903, 10, -3 }, { 4121, 10, -3 }, { 45177, 10, -4 }, { -43772, 10, -4 }, { -59972, 10, -4 }, { 72791, 10, -4 }, { 69454, 10, -4 }, { -10891, 10, -4 }, { 16565, 10, -4 }, { -42506, 10, -4 }, { -61245, 10, -4 }, { -755, 10, -3 }, { 19906, 10, -4 }, { 7848, 10, -4 }, { 47126, 10, -4 }, { -54564, 10, -4 }, { -73303, 10, -4 }, { 5742, 10, -4 }, { -67922, 10, -4 }, { -71512, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 19, 21, 21, 22, 23, 24, 24, 28, 32, 33, 35, 38, 39, 39, 41, 45, 46, 46, 50, 51, 52, 53, 54, 55, 57, 58 }, aid2 { 28, 29, 20, 24, 29, 31, 27, 28, 38, 41, 37, 42, 18, 45, 50, 51, 47, 47, 52, 53, 54, 55, 57, 58, 56, 56, 59, 59 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 145, 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 12 }, { 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 11 }, { 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 21 }, { 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 '00000371F07FBC000000000000000000000000000001600000003060 C000000000005801F400001E00100800000D2CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000 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 "3-[[2-[[2-[(2-amino-3-methyl-butanoyl)amino]-3-hydroxy-pro panoyl]amino]-3-phenyl-propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)e thyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-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 "3-[[2-[[2-[(2-amino-3-methyl-1-oxobutyl)amino]-3-hydroxy-1 -oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyph enyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-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 "3-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropa noyl]amino]-3-phenylpropanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethy l]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-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 "3-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropa noyl]amino]-3-phenylpropanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethy l]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-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 "3-[[2-[[2-[(2-azanyl-3-methyl-butanoyl)amino]-3-oxidanyl-p ropanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[1-[[3-(4-hydroxyphenyl)-1-oxidan yl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan -2-yl]amino]-4-oxidanylidene-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 "3-[[2-[[2-[(2-amino-3-methyl-butanoyl)amino]-3-hydroxy-pro panoyl]amino]-3-phenyl-propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)e thyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-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/C41H49N7O11/c1-22(2)35(42)40(57)48-33(21-49)39(56 )44-29(16-23-8-4-3-5-9-23)36(53)46-31(19-34(51)52)38(55)45-30(18-25-20-43-28-1 1-7-6-10-27(25)28)37(54)47-32(41(58)59)17-24-12-14-26(50)15-13-24/h3-15,20,22, 29-33,35,43,49-50H,16-19,21,42H2,1-2H3,(H,44,56)(H,45,55)(H,46,53)(H,47,54)(H, 48,57)(H,51,52)(H,58,59)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SJPCBBSIVAVORR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -15, 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 "815.34900540" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C41H49N7O11" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "815.9" }, { 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)C(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(= O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)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(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(= O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)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 { 302, 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 "815.34900540" } }, count { heavy-atom 59, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }