PC-Compounds ::= { { id { id cid 126941 }, 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 }, element { o, o, o, o, o, n, 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, 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, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 24, 25, 26, 27, 27, 27, 29, 30, 30 }, aid2 { 23, 50, 20, 23, 28, 51, 28, 16, 18, 27, 14, 20, 39, 26, 30, 29, 31, 31, 33, 32, 33, 32, 52, 53, 33, 54, 55, 15, 23, 34, 17, 35, 36, 21, 22, 28, 37, 38, 26, 40, 41, 20, 24, 25, 24, 42, 25, 43, 44, 45, 29, 46, 47, 48, 49, 31, 32 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 23, below 34, 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 }, conformers { { x { { 155875, 10, -4 }, { 121196, 10, -4 }, { 147273, 10, -4 }, { 155759, 10, -4 }, { 138439, 10, -4 }, { 86671, 10, -4 }, { 129914, 10, -4 }, { 6029, 10, -3 }, { 6029, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 138555, 10, -4 }, { 138516, 10, -4 }, { 95312, 10, -4 }, { 147157, 10, -4 }, { 77991, 10, -4 }, { 112593, 10, -4 }, { 121234, 10, -4 }, { 95273, 10, -4 }, { 103991, 10, -4 }, { 147234, 10, -4 }, { 103914, 10, -4 }, { 112632, 10, -4 }, { 6935, 10, -3 }, { 86709, 10, -4 }, { 147118, 10, -4 }, { 6935, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 138579, 10, -4 }, { 132414, 10, -4 }, { 136373, 10, -4 }, { 153259, 10, -4 }, { 1493, 10, -2 }, { 129938, 10, -4 }, { 73988, 10, -4 }, { 81958, 10, -4 }, { 89892, 10, -4 }, { 104015, 10, -4 }, { 10389, 10, -3 }, { 118013, 10, -4 }, { 92909, 10, -4 }, { 86733, 10, -4 }, { 80509, 10, -4 }, { 74708, 10, -4 }, { 161256, 10, -4 }, { 155735, 10, -4 }, { 3732, 10, -3 }, { 48059, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { -2771, 10, -4 }, { -12637, 10, -4 }, { 12262, 10, -4 }, { -32771, 10, -4 }, { -32704, 10, -4 }, { 17496, 10, -4 }, { 2329, 10, -4 }, { 12424, 10, -4 }, { 33117, 10, -4 }, { 32771, 10, -4 }, { 17771, 10, -4 }, { 2771, 10, -4 }, { 32771, 10, -4 }, { -2704, 10, -4 }, { -12704, 10, -4 }, { 12462, 10, -4 }, { -17738, 10, -4 }, { 12529, 10, -4 }, { 2396, 10, -4 }, { -2638, 10, -4 }, { 2463, 10, -4 }, { 17429, 10, -4 }, { 2262, 10, -4 }, { -2571, 10, -4 }, { 12396, 10, -4 }, { 17563, 10, -4 }, { 27496, 10, -4 }, { -27738, 10, -4 }, { 27979, 10, -4 }, { 17771, 10, -4 }, { 27771, 10, -4 }, { 12771, 10, -4 }, { 27771, 10, -4 }, { 3496, 10, -4 }, { -11604, 10, -4 }, { -18522, 10, -4 }, { -18838, 10, -4 }, { -1192, 10, -3 }, { 8529, 10, -4 }, { 7795, 10, -4 }, { 7764, 10, -4 }, { -617, 10, -4 }, { 23629, 10, -4 }, { -8771, 10, -4 }, { 15475, 10, -4 }, { 27472, 10, -4 }, { 33696, 10, -4 }, { 2752, 10, -3 }, { 311, 10, -2 }, { 308, 10, -4 }, { -38971, 10, -4 }, { -329, 10, -4 }, { -329, 10, -4 }, { 38971, 10, -4 }, { 29671, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 14, 16, 16, 19, 19, 21, 22, 26, 30, 30 }, aid2 { 26, 30, 29, 31, 31, 33, 32, 33, 7, 21, 22, 24, 25, 24, 25, 29, 31, 32 } } } } } }, 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 { 704, 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 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { 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 '00000371E07BF8000000000000000000000000000000000000003C58 80000000000000B1FC00001E00100800000C28C19F043FF8BFC81200A80337F77C0082802D3512 A009D8A1B874D88A6872C0DDF19465086C9602D8C9A7BCAF009E08000000000000001000000000 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-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino] benzoyl]amino]pentanedioic 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-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino] phenyl]-oxomethyl]amino]pentanedioic 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-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl amino]benzoyl]amino]pentanedioic 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-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]b enzoyl]amino]pentanedioic 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-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-am ino]phenyl]carbonylamino]pentanedioic 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-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino] benzoyl]amino]glutaric 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/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-2 0(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9 H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FBOZXECLQNJBKD-ZDUSSCGKSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -18, 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 "454.17131583" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H22N8O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(= O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H]( CCC(=O)O)C(=O)O" }, { 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 { 211, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "454.17131583" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }