PC-Compounds ::= { { id { id cid 975 }, 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 }, element { s, s, o, o, o, 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, 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, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 23, 24, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 37, 37, 37, 38, 38, 38 }, aid2 { 2, 27, 28, 31, 32, 33, 34, 35, 69, 36, 70, 35, 36, 39, 71, 40, 72, 39, 40, 21, 31, 57, 22, 32, 58, 33, 37, 59, 34, 38, 60, 29, 61, 62, 30, 63, 64, 27, 33, 41, 28, 34, 42, 25, 29, 43, 44, 26, 30, 45, 46, 31, 47, 48, 32, 49, 50, 51, 52, 53, 54, 35, 55, 36, 56, 39, 65, 66, 40, 67, 68 }, order { single, single, single, double, double, double, double, single, single, single, single, 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, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 15, top 27, bottom 33, below 41, parity any, type tetrahedral }, tetrahedral { center 22, above 16, top 28, bottom 34, below 42, parity any, type tetrahedral }, tetrahedral { center 29, above 19, top 23, bottom 35, below 55, parity any, type tetrahedral }, tetrahedral { center 30, above 20, top 24, bottom 36, below 56, parity any, 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 }, conformers { { x { { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 129292, 10, -4 }, { 25369, 10, -4 }, { 120632, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 120632, 10, -4 }, { 3403, 10, -3 }, { 80622, 10, -4 }, { 7404, 10, -3 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 79885, 10, -4 }, { 83871, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 92097, 10, -4 }, { 88112, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 48059, 10, -4 }, { 100021, 10, -4 }, { 77331, 10, -4 }, { 827, 10, -2 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 48059, 10, -4 }, { 108681, 10, -4 }, { 103312, 10, -4 }, { 115957, 10, -4 }, { 107987, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 2, 10, 0 }, { 103312, 10, -4 }, { 134662, 10, -4 }, { 2, 10, 0 } }, y { { 2405, 10, -3 }, { 1405, 10, -3 }, { 2905, 10, -3 }, { -2095, 10, -3 }, { 5405, 10, -3 }, { -1595, 10, -3 }, { 4405, 10, -3 }, { -5095, 10, -3 }, { 2905, 10, -3 }, { -5095, 10, -3 }, { 4405, 10, -3 }, { -595, 10, -3 }, { 2905, 10, -3 }, { 905, 10, -3 }, { 4405, 10, -3 }, { -595, 10, -3 }, { 3905, 10, -3 }, { -95, 10, -3 }, { 5405, 10, -3 }, { -3095, 10, -3 }, { 3905, 10, -3 }, { -95, 10, -3 }, { 3905, 10, -3 }, { -3095, 10, -3 }, { 4405, 10, -3 }, { -2095, 10, -3 }, { 2905, 10, -3 }, { 905, 10, -3 }, { 4405, 10, -3 }, { -3595, 10, -3 }, { 3905, 10, -3 }, { -1595, 10, -3 }, { 4405, 10, -3 }, { -595, 10, -3 }, { 3905, 10, -3 }, { -4595, 10, -3 }, { 4405, 10, -3 }, { -595, 10, -3 }, { 3905, 10, -3 }, { -95, 10, -3 }, { 3595, 10, -3 }, { 215, 10, -3 }, { 343, 10, -2 }, { 343, 10, -2 }, { -29873, 10, -4 }, { -36776, 10, -4 }, { 488, 10, -2 }, { 488, 10, -2 }, { -22027, 10, -4 }, { -15124, 10, -4 }, { 23224, 10, -4 }, { 30127, 10, -4 }, { 14876, 10, -4 }, { 7973, 10, -4 }, { 4715, 10, -3 }, { -3905, 10, -3 }, { 5025, 10, -3 }, { -285, 10, -3 }, { 3285, 10, -3 }, { 525, 10, -3 }, { 5715, 10, -3 }, { 5715, 10, -3 }, { -3405, 10, -3 }, { -2475, 10, -3 }, { 488, 10, -2 }, { 488, 10, -2 }, { -107, 10, -2 }, { -107, 10, -2 }, { 4095, 10, -3 }, { -5715, 10, -3 }, { 4095, 10, -3 }, { -285, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 21, 22, 29, 30 }, aid2 { 27, 28, 19, 20 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 879, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 16 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 21 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BBC006000000000000000000000000000000000000000 00000000000000000000001E04100800000828C5C004800802C002000800019018000000000000 000000818800000240120080201440000416009000009C17020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-5-[[1-[[[2-[(4-amino-4-carboxy-butanoyl)amino]-3-( carboxymethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-o xo-ethyl]amino]-5-oxo-pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-5-[[3-[[2-[(4-amino-4-carboxy-1-oxobutyl)amino]-3- (carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropa n-2-yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(ca rboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2 -yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(ca rboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2 -yl]amino]-5-oxopentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanyl-5-[[3-[[2-[(4-azanyl-5-oxidanyl-5-oxidanylidene-p entanoyl)amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]disulfany l]-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanyl idene-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-5-[[1-[[[2-[(4-amino-4-carboxy-butanoyl)amino]-3-( carboxymethylamino)-3-keto-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2- keto-ethyl]amino]-5-keto-valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(3 3)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h 9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35, 36)(H,37,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YPZRWBKMTBYPTK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -91, 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 "612.15196282" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H32N6O12S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "612.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC (=O)O)C(C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC (=O)O)C(C(=O)O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 368, 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 "612.15196282" } }, count { heavy-atom 40, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }