PC-Compounds ::= { { id { id cid 17787981 }, 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, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { o, o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 29, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 39, 39, 39, 40, 40, 41, 41, 43, 43, 44, 44 }, aid2 { 26, 27, 28, 30, 37, 38, 83, 38, 42, 45, 86, 17, 21, 26, 18, 24, 30, 25, 27, 61, 28, 33, 65, 31, 73, 74, 37, 79, 80, 42, 84, 85, 19, 28, 46, 20, 27, 47, 22, 48, 49, 23, 50, 51, 22, 52, 53, 54, 55, 24, 56, 57, 58, 59, 26, 29, 60, 32, 62, 63, 31, 34, 64, 37, 66, 67, 35, 38, 68, 36, 69, 70, 39, 71, 72, 40, 41, 42, 75, 76, 43, 77, 44, 78, 45, 81, 45, 82 }, order { double, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 10, top 19, bottom 28, below 46, parity any, type tetrahedral }, tetrahedral { center 18, above 11, top 20, bottom 27, below 47, parity any, type tetrahedral }, tetrahedral { center 25, above 12, top 26, bottom 29, below 60, parity any, type tetrahedral }, tetrahedral { center 31, above 14, top 30, bottom 34, below 64, parity any, type tetrahedral }, tetrahedral { center 33, above 13, top 35, bottom 38, below 68, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 45832, 10, -4 }, { 30084, 10, -4 }, { 50041, 10, -4 }, { 2866, 10, -3 }, { 73479, 10, -4 }, { 56365, 10, -4 }, { 72188, 10, -4 }, { 2834, 10, -3 }, { 2866, 10, -3 }, { 62774, 10, -4 }, { 45981, 10, -4 }, { 41674, 10, -4 }, { 64054, 10, -4 }, { 45981, 10, -4 }, { 85068, 10, -4 }, { 2653, 10, -3 }, { 65864, 10, -4 }, { 47026, 10, -4 }, { 75864, 10, -4 }, { 56808, 10, -4 }, { 70864, 10, -4 }, { 78954, 10, -4 }, { 61808, 10, -4 }, { 55116, 10, -4 }, { 51184, 10, -4 }, { 53263, 10, -4 }, { 39595, 10, -4 }, { 59986, 10, -4 }, { 58616, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 68126, 10, -4 }, { 58176, 10, -4 }, { 2866, 10, -3 }, { 48231, 10, -4 }, { 2866, 10, -3 }, { 75558, 10, -4 }, { 62243, 10, -4 }, { 42353, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 32407, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 5974, 10, -3 }, { 41238, 10, -4 }, { 81929, 10, -4 }, { 75216, 10, -4 }, { 62472, 10, -4 }, { 54892, 10, -4 }, { 66716, 10, -4 }, { 75013, 10, -4 }, { 82054, 10, -4 }, { 84618, 10, -4 }, { 65956, 10, -4 }, { 66823, 10, -4 }, { 52016, 10, -4 }, { 60132, 10, -4 }, { 46577, 10, -4 }, { 37066, 10, -4 }, { 5373, 10, -3 }, { 61527, 10, -4 }, { 3732, 10, -3 }, { 7022, 10, -3 }, { 73012, 10, -4 }, { 65216, 10, -4 }, { 55654, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 42658, 10, -4 }, { 4994, 10, -3 }, { 5135, 10, -3 }, { 45981, 10, -4 }, { 47925, 10, -4 }, { 40644, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 89676, 10, -4 }, { 86357, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 58887, 10, -4 }, { 20364, 10, -4 }, { 29051, 10, -4 }, { 23291, 10, -4 } }, y { { 27483, 10, -4 }, { -4952, 10, -4 }, { 40437, 10, -4 }, { -18498, 10, -4 }, { -9064, 10, -4 }, { 75934, 10, -4 }, { 68889, 10, -4 }, { 55572, 10, -4 }, { -78498, 10, -4 }, { 23882, 10, -4 }, { -18498, 10, -4 }, { 792, 10, -3 }, { 50618, 10, -4 }, { -38498, 10, -4 }, { 3808, 10, -4 }, { 72798, 10, -4 }, { 33392, 10, -4 }, { -8553, 10, -4 }, { 33392, 10, -4 }, { -6474, 10, -4 }, { 18004, 10, -4 }, { 23882, 10, -4 }, { -15134, 10, -4 }, { -22565, 10, -4 }, { 1101, 10, -3 }, { 20792, 10, -4 }, { -1861, 10, -4 }, { 41483, 10, -4 }, { 4319, 10, -4 }, { -23498, 10, -4 }, { -33498, 10, -4 }, { 7409, 10, -4 }, { 58708, 10, -4 }, { -38498, 10, -4 }, { 57663, 10, -4 }, { -48498, 10, -4 }, { 718, 10, -4 }, { 67844, 10, -4 }, { 65753, 10, -4 }, { -53498, 10, -4 }, { -53498, 10, -4 }, { 64708, 10, -4 }, { -63498, 10, -4 }, { -63498, 10, -4 }, { -68498, 10, -4 }, { 32423, 10, -4 }, { -10775, 10, -4 }, { 34682, 10, -4 }, { 39558, 10, -4 }, { -3952, 10, -4 }, { -577, 10, -4 }, { 13397, 10, -4 }, { 13397, 10, -4 }, { 18513, 10, -4 }, { 26404, 10, -4 }, { -19741, 10, -4 }, { -1149, 10, -3 }, { -27935, 10, -4 }, { -2621, 10, -3 }, { 15159, 10, -4 }, { 12069, 10, -4 }, { 502, 10, -4 }, { -1155, 10, -4 }, { -39698, 10, -4 }, { 51266, 10, -4 }, { 11226, 10, -4 }, { 12883, 10, -4 }, { 53044, 10, -4 }, { -32672, 10, -4 }, { -39574, 10, -4 }, { 54945, 10, -4 }, { 51703, 10, -4 }, { -35398, 10, -4 }, { -44698, 10, -4 }, { 68471, 10, -4 }, { 71713, 10, -4 }, { -50398, 10, -4 }, { -50398, 10, -4 }, { -341, 10, -4 }, { 9873, 10, -4 }, { -66598, 10, -4 }, { -66598, 10, -4 }, { 81598, 10, -4 }, { 7215, 10, -3 }, { 78462, 10, -4 }, { -81598, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 18, 25, 31, 33, 36, 36, 40, 41, 43, 44 }, aid2 { 28, 27, 29, 14, 35, 40, 41, 43, 44, 45, 45 } } } } } }, 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 { 113, 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 10 }, { 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 7 }, { 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 15 }, { 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 '00000371F07BBC00000000000000000000000000000162C000003000 00000000000000010000001E00100800000C2CC19804300E83C00200880221D218000200002020 000888818E08880A663282913394700024D6119898079CDFA08E20000000000000004000000000 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 "5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)p ropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl] 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 "5-amino-2-[[[1-[5-amino-2-[[[1-[2-amino-3-(4-hydroxyphenyl )-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]-2-pyrrolidiny l]-oxomethyl]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 "5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)p ropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]a mino]-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 "5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)p ropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]a mino]-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 "5-azanyl-2-[[1-[5-azanyl-2-[[1-[2-azanyl-3-(4-hydroxypheny l)propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]pyrrolidi n-2-yl]carbonylamino]-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 "5-amino-2-[[1-[5-amino-5-keto-2-[(1-tyrosylprolyl)amino]pe ntanoyl]prolyl]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/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35 -13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(4 4)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40) (H,34,41)(H,44,45)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HZWWPUTXBJEENE-UHFFFAOYSA-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 "631.29657591" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H41N7O9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "631.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C 3)O)N)C(=O)NC(CCC(=O)N)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 "C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C 3)O)N)C(=O)NC(CCC(=O)N)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 { 269, 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 "631.29657591" } }, count { heavy-atom 45, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }