PC-Compounds ::= { { id { id cid 68489847 }, 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 }, element { o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21 }, aid2 { 15, 19, 37, 21, 38, 22, 39, 22, 13, 14, 27, 15, 17, 30, 11, 32, 33, 10, 11, 23, 24, 12, 14, 15, 25, 13, 16, 18, 26, 19, 29, 21, 22, 28, 20, 31, 20, 34, 35, 36 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 9, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 17, above 7, top 21, bottom 22, below 28, 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 }, conformers { { x { { 70132, 10, -4 }, { 25369, 10, -4 }, { 8613, 10, -3 }, { 102594, 10, -4 }, { 106166, 10, -4 }, { 60812, 10, -4 }, { 86596, 10, -4 }, { 80382, 10, -4 }, { 63919, 10, -4 }, { 60812, 10, -4 }, { 73704, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 66648, 10, -4 }, { 76811, 10, -4 }, { 4269, 10, -3 }, { 89702, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 83024, 10, -4 }, { 99487, 10, -4 }, { 63713, 10, -4 }, { 57781, 10, -4 }, { 79771, 10, -4 }, { 72848, 10, -4 }, { 62738, 10, -4 }, { 83636, 10, -4 }, { 4269, 10, -3 }, { 90736, 10, -4 }, { 4269, 10, -3 }, { 86449, 10, -4 }, { 78456, 10, -4 }, { 2866, 10, -3 }, { 77555, 10, -4 }, { 79198, 10, -4 }, { 2, 10, 0 }, { 8199, 10, -3 }, { 108661, 10, -4 } }, y { { 12408, 10, -4 }, { -14155, 10, -4 }, { 33481, 10, -4 }, { 281, 10, -2 }, { 11152, 10, -4 }, { -32202, 10, -4 }, { 7027, 10, -4 }, { -11983, 10, -4 }, { -6602, 10, -4 }, { -16107, 10, -4 }, { -454, 10, -3 }, { -19155, 10, -4 }, { -29155, 10, -4 }, { -24155, 10, -4 }, { 4965, 10, -4 }, { -14155, 10, -4 }, { 16532, 10, -4 }, { -34155, 10, -4 }, { -19155, 10, -4 }, { -29155, 10, -4 }, { 23976, 10, -4 }, { 18595, 10, -4 }, { -406, 10, -4 }, { -5729, 10, -4 }, { -3262, 10, -4 }, { -24155, 10, -4 }, { -38095, 10, -4 }, { 15254, 10, -4 }, { -7955, 10, -4 }, { 2413, 10, -4 }, { -40355, 10, -4 }, { -10705, 10, -4 }, { -17876, 10, -4 }, { -32255, 10, -4 }, { 26896, 10, -4 }, { 19096, 10, -4 }, { -17255, 10, -4 }, { 38095, 10, -4 }, { 29378, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic }, aid1 { 6, 6, 10, 10, 11, 12, 12, 13, 16, 17, 18, 19 }, aid2 { 13, 14, 12, 14, 8, 13, 16, 18, 19, 7, 20, 20 } } } } } }, 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 { 419, 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 6 }, { 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 6 }, { 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 6 }, { 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 '00000371E07338000000000000000000000000000001600000003000 0000000000005801F000001E00100800000C2CE19E063CCEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76F6C291B394700865F611D8D807B8D9F28E80400100000200000080020000 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-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amin o]-3-hydroxy-propanoic 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 "(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropyl]a mino]-3-hydroxypropanoic 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 "(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl) propanoyl]amino]-3-hydroxypropanoic 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 "(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amin o]-3-hydroxypropanoic 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-[[2-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propanoyl]am ino]-3-oxidanyl-propanoic 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 "(2S)-2-[[2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amin o]-3-hydroxy-propionic 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/C14H17N3O5/c15-10(13(20)17-12(6-18)14(21)22)3-7-5 -16-11-2-1-8(19)4-9(7)11/h1-2,4-5,10,12,16,18-19H,3,6,15H2,(H,17,20)(H,21,22)/ t10?,12-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AOBSJALWZDNXDR-KFJBMODSSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -28, 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 "307.11682065" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H17N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)NC(CO)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 "C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)N[C@@H](CO)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 { 149, 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 "307.11682065" } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }