PC-Compounds ::= { { id { id cid 73170749 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, 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, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 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, 21, 21, 23, 23, 23, 24, 25, 26, 26, 26, 28, 28, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39, 41, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45 }, aid2 { 22, 27, 31, 73, 29, 33, 76, 37, 40, 81, 40, 46, 82, 47, 83, 47, 18, 27, 51, 22, 23, 54, 24, 25, 56, 29, 30, 62, 26, 37, 67, 38, 77, 78, 19, 22, 48, 20, 49, 50, 21, 25, 24, 28, 29, 31, 52, 32, 53, 27, 33, 55, 35, 57, 34, 40, 58, 59, 60, 36, 61, 65, 66, 39, 63, 64, 36, 68, 69, 38, 41, 70, 42, 43, 47, 71, 72, 44, 74, 45, 75, 46, 79, 46, 80 }, order { double, double, single, single, double, single, single, double, single, single, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 12, top 19, bottom 22, below 48, parity any, type tetrahedral }, tetrahedral { center 23, above 13, top 29, bottom 31, below 52, parity any, type tetrahedral }, tetrahedral { center 26, above 16, top 27, bottom 33, below 55, parity any, type tetrahedral }, tetrahedral { center 30, above 15, top 34, bottom 40, below 58, parity any, type tetrahedral }, tetrahedral { center 38, above 17, top 37, bottom 41, below 70, 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 }, conformers { { x { { 72566, 10, -4 }, { 79244, 10, -4 }, { 72101, 10, -4 }, { 42746, 10, -4 }, { 86388, 10, -4 }, { 96173, 10, -4 }, { 32496, 10, -4 }, { 36067, 10, -4 }, { 25352, 10, -4 }, { 132207, 10, -4 }, { 128635, 10, -4 }, { 66353, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 55637, 10, -4 }, { 92601, 10, -4 }, { 112171, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 62781, 10, -4 }, { 59209, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 82816, 10, -4 }, { 76138, 10, -4 }, { 2866, 10, -3 }, { 52531, 10, -4 }, { 48959, 10, -4 }, { 68994, 10, -4 }, { 2866, 10, -3 }, { 7971, 10, -3 }, { 52066, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 9928, 10, -3 }, { 109065, 10, -4 }, { 45387, 10, -4 }, { 39174, 10, -4 }, { 115743, 10, -4 }, { 48494, 10, -4 }, { 35602, 10, -4 }, { 41815, 10, -4 }, { 28924, 10, -4 }, { 3203, 10, -3 }, { 125528, 10, -4 }, { 57748, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 64427, 10, -4 }, { 6335, 10, -3 }, { 58819, 10, -4 }, { 50036, 10, -4 }, { 86957, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 55026, 10, -4 }, { 692, 10, -2 }, { 75132, 10, -4 }, { 2866, 10, -3 }, { 61704, 10, -4 }, { 57535, 10, -4 }, { 55891, 10, -4 }, { 7424, 10, -3 }, { 75884, 10, -4 }, { 94528, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 104924, 10, -4 }, { 11048, 10, -3 }, { 118056, 10, -4 }, { 78168, 10, -4 }, { 5456, 10, -3 }, { 33676, 10, -4 }, { 84462, 10, -4 }, { 118238, 10, -4 }, { 108031, 10, -4 }, { 43741, 10, -4 }, { 22857, 10, -4 }, { 26429, 10, -4 }, { 27278, 10, -4 }, { 138274, 10, -4 } }, y { { -18608, 10, -4 }, { -26051, 10, -4 }, { 7846, 10, -4 }, { 1659, 10, -4 }, { -59947, 10, -4 }, { -57885, 10, -4 }, { 26051, 10, -4 }, { 9102, 10, -4 }, { 59947, 10, -4 }, { -59141, 10, -4 }, { -42193, 10, -4 }, { -37618, 10, -4 }, { -13227, 10, -4 }, { -57837, 10, -4 }, { 13227, 10, -4 }, { -40937, 10, -4 }, { -36812, 10, -4 }, { -30175, 10, -4 }, { -32237, 10, -4 }, { -41742, 10, -4 }, { -4479, 10, -3 }, { -2067, 10, -3 }, { -3722, 10, -4 }, { -5479, 10, -3 }, { -4979, 10, -3 }, { -42999, 10, -4 }, { -35556, 10, -4 }, { -3979, 10, -3 }, { 3722, 10, -4 }, { 2067, 10, -3 }, { -1659, 10, -4 }, { -5979, 10, -3 }, { -52504, 10, -4 }, { 30175, 10, -4 }, { -4479, 10, -3 }, { -5479, 10, -3 }, { -4838, 10, -3 }, { -46317, 10, -4 }, { 37618, 10, -4 }, { 18608, 10, -4 }, { -5376, 10, -3 }, { 47123, 10, -4 }, { 35556, 10, -4 }, { 54566, 10, -4 }, { 42999, 10, -4 }, { 52504, 10, -4 }, { -51698, 10, -4 }, { -36068, 10, -4 }, { -2604, 10, -3 }, { -31364, 10, -4 }, { -43511, 10, -4 }, { -8336, 10, -4 }, { -4979, 10, -3 }, { -14505, 10, -4 }, { -47613, 10, -4 }, { -6373, 10, -3 }, { -3359, 10, -3 }, { 21948, 10, -4 }, { -7856, 10, -4 }, { -2533, 10, -4 }, { -6599, 10, -3 }, { 14505, 10, -4 }, { 27255, 10, -4 }, { 35054, 10, -4 }, { -49584, 10, -4 }, { -57383, 10, -4 }, { -35043, 10, -4 }, { -4169, 10, -3 }, { -5789, 10, -3 }, { -41703, 10, -4 }, { -57037, 10, -4 }, { -59513, 10, -4 }, { 9124, 10, -4 }, { 48402, 10, -4 }, { 29662, 10, -4 }, { -6584, 10, -3 }, { -35534, 10, -4 }, { -32198, 10, -4 }, { 60459, 10, -4 }, { 4172, 10, -3 }, { 24772, 10, -4 }, { 6584, 10, -3 }, { -57863, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, wavy, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 18, 20, 20, 21, 21, 23, 24, 26, 28, 30, 32, 35, 38, 39, 39, 42, 43, 44, 45 }, aid2 { 24, 25, 19, 21, 25, 24, 28, 31, 32, 33, 35, 34, 36, 36, 17, 42, 43, 44, 45, 46, 46 } } } } } }, 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 { 112, 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 17 }, { 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 '00000371F07BBC000000000000000000000000000001600000003060 0000000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C008280203122 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-amino-4-[[2-[[2-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl ]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-eth yl]amino]-1-(hydroxymethyl)-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-amino-4-[[1-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl ]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]a mino]-3-hydroxy-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-amino-4-[[1-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl ]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan -2-yl]amino]-3-hydroxy-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-amino-4-[[1-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl ]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]a mino]-3-hydroxy-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-azanyl-4-[[1-[[1-[[1-[[3-(4-hydroxyphenyl)-1-oxidanyl-1- oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino] -3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylide ne-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-amino-4-[[2-[[2-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl ]amino]-2-keto-1-methylol-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]am ino]-2-keto-1-methylol-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/C30H36N6O11/c31-19(11-25(40)41)26(42)35-23(13-37) 28(44)33-21(10-16-12-32-20-4-2-1-3-18(16)20)27(43)36-24(14-38)29(45)34-22(30(4 6)47)9-15-5-7-17(39)8-6-15/h1-8,12,19,21-24,32,37-39H,9-11,13-14,31H2,(H,33,44 )(H,34,45)(H,35,42)(H,36,43)(H,40,41)(H,46,47)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JYTPLDFNOJLQMI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -49, 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 "656.24420599" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H36N6O11" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "656.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)O )C(=O)O)NC(=O)C(CO)NC(=O)C(CC(=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 "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)O )C(=O)O)NC(=O)C(CO)NC(=O)C(CC(=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 { 294, 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 "656.24420599" } }, count { heavy-atom 47, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }