PC-Compounds ::= { { id { id cid 5486953 }, 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 }, element { s, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 35, 35, 37, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42 }, aid2 { 22, 31, 19, 22, 19, 23, 20, 50, 24, 33, 28, 37, 33, 34, 36, 38, 43, 72, 44, 73, 43, 44, 35, 38, 58, 36, 41, 62, 42, 70, 71, 19, 20, 21, 45, 46, 22, 47, 23, 24, 48, 26, 25, 27, 28, 28, 49, 29, 30, 32, 51, 52, 33, 34, 35, 53, 54, 34, 55, 56, 36, 57, 59, 60, 61, 39, 40, 63, 64, 42, 65, 66, 43, 67, 68, 44, 69 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, single, single, single } }, stereo { tetrahedral { center 18, above 19, top 20, bottom 21, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 3, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 22, bottom 18, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 20, bottom 2, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 15, top 31, bottom 36, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 17, top 40, bottom 44, below 69, 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 }, conformers { { x { { 67535, 10, -4 }, { 7563, 10, -3 }, { 90859, 10, -4 }, { 88088, 10, -4 }, { 108821, 10, -4 }, { 126302, 10, -4 }, { 117763, 10, -4 }, { 139882, 10, -4 }, { 3308, 10, -3 }, { 34117, 10, -4 }, { 20838, 10, -4 }, { 30169, 10, -4 }, { 38066, 10, -4 }, { 2, 10, 0 }, { 51344, 10, -4 }, { 40139, 10, -4 }, { 46359, 10, -4 }, { 90859, 10, -4 }, { 85023, 10, -4 }, { 85023, 10, -4 }, { 100321, 10, -4 }, { 7563, 10, -3 }, { 100321, 10, -4 }, { 108982, 10, -4 }, { 117642, 10, -4 }, { 108982, 10, -4 }, { 126742, 10, -4 }, { 117642, 10, -4 }, { 136573, 10, -4 }, { 126822, 10, -4 }, { 58403, 10, -4 }, { 142717, 10, -4 }, { 117801, 10, -4 }, { 136702, 10, -4 }, { 50308, 10, -4 }, { 41176, 10, -4 }, { 126302, 10, -4 }, { 43249, 10, -4 }, { 44286, 10, -4 }, { 3619, 10, -3 }, { 31007, 10, -4 }, { 37227, 10, -4 }, { 2997, 10, -3 }, { 29132, 10, -4 }, { 95834, 10, -4 }, { 80018, 10, -4 }, { 8063, 10, -3 }, { 70107, 10, -4 }, { 108982, 10, -4 }, { 83928, 10, -4 }, { 134019, 10, -4 }, { 141923, 10, -4 }, { 53947, 10, -4 }, { 61874, 10, -4 }, { 147293, 10, -4 }, { 147357, 10, -4 }, { 45289, 10, -4 }, { 57006, 10, -4 }, { 120102, 10, -4 }, { 126302, 10, -4 }, { 132502, 10, -4 }, { 45158, 10, -4 }, { 50247, 10, -4 }, { 46999, 10, -4 }, { 30229, 10, -4 }, { 33477, 10, -4 }, { 29502, 10, -4 }, { 24823, 10, -4 }, { 42246, 10, -4 }, { 47002, 10, -4 }, { 51378, 10, -4 }, { 20196, 10, -4 }, { 2515, 10, -3 } }, y { { -12005, 10, -4 }, { -27758, 10, -4 }, { -38875, 10, -4 }, { -5287, 10, -4 }, { -10413, 10, -4 }, { -40828, 10, -4 }, { 4865, 10, -4 }, { 2236, 10, -4 }, { -8414, 10, -4 }, { 1532, 10, -4 }, { -42327, 10, -4 }, { 47188, 10, -4 }, { -44123, 10, -4 }, { 33166, 10, -4 }, { -263, 10, -4 }, { -24231, 10, -4 }, { 35446, 10, -4 }, { -2278, 10, -3 }, { -30828, 10, -4 }, { -14806, 10, -4 }, { -25828, 10, -4 }, { -17876, 10, -4 }, { -35828, 10, -4 }, { -20828, 10, -4 }, { -25828, 10, -4 }, { -40828, 10, -4 }, { -20759, 10, -4 }, { -35828, 10, -4 }, { -24009, 10, -4 }, { -10343, 10, -4 }, { -1608, 10, -3 }, { -15674, 10, -4 }, { -5135, 10, -4 }, { -7245, 10, -4 }, { -10209, 10, -4 }, { -14285, 10, -4 }, { -50828, 10, -4 }, { 5608, 10, -4 }, { 15554, 10, -4 }, { 21425, 10, -4 }, { -28306, 10, -4 }, { 31371, 10, -4 }, { -38252, 10, -4 }, { 37242, 10, -4 }, { -15889, 10, -4 }, { -37698, 10, -4 }, { -10431, 10, -4 }, { -20693, 10, -4 }, { -47028, 10, -4 }, { -691, 10, -4 }, { -29659, 10, -4 }, { -27143, 10, -4 }, { -20391, 10, -4 }, { -21217, 10, -4 }, { -19857, 10, -4 }, { -11562, 10, -4 }, { -6569, 10, -4 }, { 2263, 10, -4 }, { -50828, 10, -4 }, { -57028, 10, -4 }, { -50828, 10, -4 }, { -27871, 10, -4 }, { 1385, 10, -3 }, { 21129, 10, -4 }, { 23128, 10, -4 }, { 1585, 10, -3 }, { -22291, 10, -4 }, { -28744, 10, -4 }, { 27731, 10, -4 }, { 41613, 10, -4 }, { 31806, 10, -4 }, { -48494, 10, -4 }, { 50828, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up }, aid1 { 5, 5, 18, 19, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 30, 35, 42 }, aid2 { 24, 33, 45, 46, 4, 23, 24, 1, 26, 25, 27, 28, 28, 30, 33, 15, 17 } } } } } }, 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 { 126, 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 "2021.10.14" }, value ival 15 }, { 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 12 }, { 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 '00000371E07B3C004000000000000000000000000001224400003040 00000000120048810000001E04100800000D3CF5D807B20E82C006088802A1D218000208002020 100088818E08C81F7736ACB03AB67A20A5F615BFA907DCFFFE8EA0000208000800004000041000 100000000000000000'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)-1-[[(3R,4R,5S ,7S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7 .013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanylmethyl]-2-oxo-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-[[(3R,4R,5S ,7S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7 .013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]thio]-1-oxopropan-2-yl]amino]-5-ox opentanoic 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) -3-[[(3R,4R,5S,7S)-4-hydroxy-11-methoxy-16,18-diox o-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-o xopentanoic 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)-3-[[(3R,4R,5S ,7S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7 .013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-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)-3-[[( 3R,4R,5S,7S)-11-methoxy-4-oxidanyl-16,18-bis(oxidanylidene)-6,8,19-trioxapenta cyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1- oxidanylidene-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)-1-[[[(3R,4R,5 S,7S)-4-hydroxy-16,18-diketo-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03 ,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]thio]methyl]-2-keto-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/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(3 1)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-1 5(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H, 30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LYDBAPNRLUDIAS-GPQHGYBDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -38, 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 "635.14210916" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H29N3O13S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "635.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C(C(OC5OC4=C1)SCC(C(=O)N CC(=O)O)NC(=O)CCC(C(=O)O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@H]([C@@H](O[C@@H ]5OC4=C1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)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 { 275, 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 "635.14210916" } }, count { heavy-atom 44, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 40 } } }