PC-Compounds ::= { { id { id cid 70619535 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 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, 20, 20, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 38, 38, 40, 40, 41, 41, 42, 42, 42, 43, 43, 44, 44, 46, 46, 46, 46 }, aid2 { 30, 42, 21, 28, 32, 73, 32, 37, 39, 45, 83, 47, 87, 47, 17, 28, 53, 21, 24, 54, 22, 23, 55, 33, 37, 69, 38, 39, 72, 34, 74, 75, 18, 21, 48, 19, 49, 50, 20, 23, 22, 26, 27, 51, 25, 32, 52, 30, 56, 57, 29, 58, 31, 59, 33, 31, 60, 61, 62, 63, 64, 65, 35, 39, 66, 36, 67, 68, 40, 41, 38, 70, 71, 43, 76, 44, 77, 78, 79, 80, 45, 81, 45, 82, 47, 84, 85, 86 }, order { single, single, double, double, single, single, double, double, 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, 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, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 11, top 18, bottom 21, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 12, top 25, bottom 32, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 16, top 35, bottom 39, below 66, 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 }, conformers { { x { { 67255, 10, -4 }, { 57935, 10, -4 }, { 64614, 10, -4 }, { 41007, 10, -4 }, { 28115, 10, -4 }, { 81542, 10, -4 }, { 114004, 10, -4 }, { 154075, 10, -4 }, { 88731, 10, -4 }, { 80071, 10, -4 }, { 51722, 10, -4 }, { 41472, 10, -4 }, { 32152, 10, -4 }, { 77971, 10, -4 }, { 101113, 10, -4 }, { 11447, 10, -3 }, { 45044, 10, -4 }, { 35259, 10, -4 }, { 32152, 10, -4 }, { 2269, 10, -3 }, { 4815, 10, -3 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 44579, 10, -4 }, { 54364, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 61507, 10, -4 }, { 5369, 10, -4 }, { 5747, 10, -3 }, { 5369, 10, -4 }, { 379, 10, -2 }, { 68186, 10, -4 }, { 117576, 10, -4 }, { 127361, 10, -4 }, { 13404, 10, -3 }, { 84649, 10, -4 }, { 94434, 10, -4 }, { 110898, 10, -4 }, { 143825, 10, -4 }, { 130933, 10, -4 }, { 70362, 10, -4 }, { 150503, 10, -4 }, { 137611, 10, -4 }, { 147397, 10, -4 }, { 71411, 10, -4 }, { 80071, 10, -4 }, { 43118, 10, -4 }, { 35053, 10, -4 }, { 2912, 10, -3 }, { 44188, 10, -4 }, { 38512, 10, -4 }, { 49796, 10, -4 }, { 35405, 10, -4 }, { 34078, 10, -4 }, { 54569, 10, -4 }, { 60502, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 57265, 10, -4 }, { 51332, 10, -4 }, { 0, 10, 0 }, { 62922, 10, -4 }, { 70498, 10, -4 }, { 111509, 10, -4 }, { 132625, 10, -4 }, { 125049, 10, -4 }, { 79897, 10, -4 }, { 99698, 10, -4 }, { 92122, 10, -4 }, { 99187, 10, -4 }, { 36866, 10, -4 }, { 108403, 10, -4 }, { 11861, 10, -3 }, { 145751, 10, -4 }, { 124866, 10, -4 }, { 76255, 10, -4 }, { 72288, 10, -4 }, { 64469, 10, -4 }, { 15657, 10, -3 }, { 135685, 10, -4 }, { 160142, 10, -4 }, { 74511, 10, -4 }, { 66041, 10, -4 }, { 68311, 10, -4 }, { 941, 10, -2 } }, y { { 97272, 10, -4 }, { 68756, 10, -4 }, { 61313, 10, -4 }, { 10059, 10, -3 }, { 89023, 10, -4 }, { 29479, 10, -4 }, { 4517, 10, -3 }, { 512, 10, -4 }, { 14766, 10, -3 }, { 13266, 10, -3 }, { 49746, 10, -4 }, { 74137, 10, -4 }, { 29527, 10, -4 }, { 46427, 10, -4 }, { 33603, 10, -4 }, { 18717, 10, -4 }, { 57189, 10, -4 }, { 55126, 10, -4 }, { 45621, 10, -4 }, { 42574, 10, -4 }, { 66694, 10, -4 }, { 32574, 10, -4 }, { 37574, 10, -4 }, { 83642, 10, -4 }, { 85704, 10, -4 }, { 47574, 10, -4 }, { 27574, 10, -4 }, { 51808, 10, -4 }, { 42574, 10, -4 }, { 95209, 10, -4 }, { 32574, 10, -4 }, { 91085, 10, -4 }, { 44365, 10, -4 }, { 28222, 10, -4 }, { 30284, 10, -4 }, { 22841, 10, -4 }, { 38984, 10, -4 }, { 41046, 10, -4 }, { 35665, 10, -4 }, { 24904, 10, -4 }, { 13336, 10, -4 }, { 106777, 10, -4 }, { 17461, 10, -4 }, { 5893, 10, -4 }, { 7955, 10, -4 }, { 14766, 10, -3 }, { 14266, 10, -3 }, { 51295, 10, -4 }, { 61323, 10, -4 }, { 56, 10, -1 }, { 37574, 10, -4 }, { 82364, 10, -4 }, { 43852, 10, -4 }, { 72858, 10, -4 }, { 23633, 10, -4 }, { 79508, 10, -4 }, { 84831, 10, -4 }, { 53774, 10, -4 }, { 21374, 10, -4 }, { 45674, 10, -4 }, { 101406, 10, -4 }, { 96083, 10, -4 }, { 29474, 10, -4 }, { 41088, 10, -4 }, { 38612, 10, -4 }, { 26944, 10, -4 }, { 33561, 10, -4 }, { 36037, 10, -4 }, { 5232, 10, -3 }, { 44322, 10, -4 }, { 46799, 10, -4 }, { 2771, 10, -3 }, { 105205, 10, -4 }, { 17438, 10, -4 }, { 14102, 10, -4 }, { 30797, 10, -4 }, { 12058, 10, -4 }, { 104851, 10, -4 }, { 11267, 10, -3 }, { 108703, 10, -4 }, { 18739, 10, -4 }, { 0, 10, 0 }, { 1791, 10, -4 }, { 15303, 10, -3 }, { 15076, 10, -3 }, { 142291, 10, -4 }, { 14456, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 17, 19, 19, 20, 20, 22, 24, 26, 27, 29, 34, 36, 36, 40, 41, 43, 44 }, aid2 { 22, 23, 11, 20, 23, 22, 26, 27, 12, 29, 31, 31, 16, 40, 41, 43, 44, 45, 45 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 995, 10, 0 } }, { 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 11 }, { 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 16 }, { 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 '00000371F07BBC004000000000000000000000000001600000003060 0000000000005801F400001E04100800000C2CC5DE04BECEF2C99208A80335F75C008280203122 3008D9A1BE6C980A66F2E291B394700864D611D8D80798C9E08EA0000000000200004000000000 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 "acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amin o]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfany l-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 "acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]a mino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino] -4-(methylthio)butanoic 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 "acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxy phenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)prop anoyl]amino]-4-methylsulfanylbutanoic 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 "acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amin o]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfany lbutanoic 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 "(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)p ropanoyl]amino]ethanoylamino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]- 4-methylsulfanyl-butanoic acid;ethanoic 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 "acetic acid;(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amin o]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)b utyric 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/C29H36N6O7S.C2H4O2/c1-43-11-10-23(29(41)42)35-28( 40)24(13-18-14-31-22-5-3-2-4-20(18)22)34-26(38)16-32-25(37)15-33-27(39)21(30)1 2-17-6-8-19(36)9-7-17;1-2(3)4/h2-9,14,21,23-24,31,36H,10-13,15-16,30H2,1H3,(H, 32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42);1H3,(H,3,4)/t21-,23-,24-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MYSLAQLVKDDMCR-CQACOJDZSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "672.25774805" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H40N6O9S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "672.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)O.CSCCC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CNC( =O)CNC(=O)C(CC3=CC=C(C=C3)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(=O)O.CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N C(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)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 { 278, 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 "672.25774805" } }, count { heavy-atom 47, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }