PC-Compounds ::= { { id { id cid 124886 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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, 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 19, 19, 19 }, aid2 { 16, 35, 15, 17, 18, 36, 18, 20, 37, 20, 13, 15, 27, 14, 30, 31, 17, 19, 32, 12, 14, 21, 22, 15, 23, 24, 16, 17, 25, 18, 26, 28, 29, 20, 33, 34 }, order { single, single, double, double, single, single, double, 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, single } }, stereo { tetrahedral { center 13, above 8, top 16, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 11, bottom 18, below 26, 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 }, conformers { { x { { 77331, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 85991, 10, -4 }, { 48059, 10, -4 }, { 77331, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 3732, 10, -3 }, { 48059, 10, -4 }, { 103312, 10, -4 }, { 115957, 10, -4 }, { 107987, 10, -4 }, { 77331, 10, -4 }, { 2, 10, 0 }, { 134662, 10, -4 } }, y { { -1345, 10, -3 }, { -845, 10, -3 }, { 1655, 10, -3 }, { 655, 10, -3 }, { -845, 10, -3 }, { 655, 10, -3 }, { -845, 10, -3 }, { 655, 10, -3 }, { 1655, 10, -3 }, { 155, 10, -3 }, { 155, 10, -3 }, { 655, 10, -3 }, { 155, 10, -3 }, { 655, 10, -3 }, { 155, 10, -3 }, { -845, 10, -3 }, { 655, 10, -3 }, { 155, 10, -3 }, { 655, 10, -3 }, { 155, 10, -3 }, { -3199, 10, -4 }, { -3199, 10, -4 }, { 113, 10, -2 }, { 113, 10, -2 }, { 775, 10, -3 }, { 965, 10, -3 }, { 1275, 10, -3 }, { -14276, 10, -4 }, { -7373, 10, -4 }, { 1965, 10, -3 }, { 1965, 10, -3 }, { -465, 10, -3 }, { 113, 10, -2 }, { 113, 10, -2 }, { -1965, 10, -3 }, { 345, 10, -3 }, { 345, 10, -3 } }, style { annotation { wedge-down, wedge-up }, aid1 { 13, 14 }, aid2 { 8, 9 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 389, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07338004000000000000000000000000000000000000000 00000000000000000000001E04100800000828C5C004800802C002040800019018000000000000 000000818800000240120080201440000416009000009C17020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulf anylmethyl)ethyl]amino]-5-oxo-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-mercapto-1- oxopropan-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino) -1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfa nylpropan-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxi danylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-keto-1-(mer captomethyl)ethyl]amino]-5-keto-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(1 7)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m 0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RWSXRVCMGQZWBV-WDSKDSINSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.08380644" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H17N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](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 "2021.10.14" }, value fval { 16, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.08380644" } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }