PC-Compounds ::= { { id { id cid 74333491 }, 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, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123 }, element { o, o, o, o, o, o, o, 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, 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, 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, 8, 9, 10, 11, 11, 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, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 38, 38, 39, 39, 39, 42, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 50, 50, 51, 51, 52, 52, 53, 54, 54, 55, 55, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62 }, aid2 { 25, 29, 37, 40, 41, 49, 116, 49, 56, 121, 53, 56, 60, 122, 63, 123, 23, 25, 69, 21, 37, 71, 26, 29, 85, 30, 41, 88, 33, 40, 89, 31, 53, 99, 42, 43, 100, 55, 119, 120, 22, 25, 64, 35, 36, 65, 24, 29, 66, 28, 67, 68, 27, 49, 70, 32, 72, 73, 38, 42, 37, 44, 74, 34, 40, 75, 45, 46, 76, 39, 41, 77, 47, 48, 78, 79, 80, 81, 82, 83, 84, 43, 50, 51, 86, 87, 90, 52, 56, 91, 92, 93, 94, 95, 96, 97, 98, 101, 102, 103, 104, 105, 106, 54, 107, 58, 59, 57, 108, 55, 57, 109, 60, 110, 111, 61, 112, 62, 113, 114, 115, 63, 117, 63, 118 }, order { double, double, double, double, double, single, single, 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 21, above 14, top 22, bottom 25, below 64, parity any, type tetrahedral }, tetrahedral { center 23, above 13, top 24, bottom 29, below 66, parity any, type tetrahedral }, tetrahedral { center 26, above 15, top 27, bottom 49, below 70, parity any, type tetrahedral }, tetrahedral { center 30, above 16, top 37, bottom 44, below 74, parity any, type tetrahedral }, tetrahedral { center 31, above 18, top 34, bottom 40, below 75, parity any, type tetrahedral }, tetrahedral { center 33, above 17, top 39, bottom 41, below 77, parity any, type tetrahedral }, tetrahedral { center 55, above 20, top 53, bottom 60, below 110, 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, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123 }, conformers { { x { { 47748, 10, -4 }, { 64676, 10, -4 }, { 66853, 10, -4 }, { 79744, 10, -4 }, { 69959, 10, -4 }, { 10071, 10, -3 }, { 97138, 10, -4 }, { 24141, 10, -4 }, { 112206, 10, -4 }, { 37032, 10, -4 }, { 11935, 10, -3 }, { 72136, 10, -4 }, { 64211, 10, -4 }, { 53961, 10, -4 }, { 77568, 10, -4 }, { 53496, 10, -4 }, { 76172, 10, -4 }, { 99314, 10, -4 }, { 48213, 10, -4 }, { 125563, 10, -4 }, { 60639, 10, -4 }, { 70424, 10, -4 }, { 61105, 10, -4 }, { 5132, 10, -3 }, { 57533, 10, -4 }, { 84247, 10, -4 }, { 8114, 10, -3 }, { 48213, 10, -4 }, { 67783, 10, -4 }, { 50389, 10, -4 }, { 92636, 10, -4 }, { 87818, 10, -4 }, { 66388, 10, -4 }, { 95743, 10, -4 }, { 73531, 10, -4 }, { 77103, 10, -4 }, { 57068, 10, -4 }, { 38751, 10, -4 }, { 59709, 10, -4 }, { 82851, 10, -4 }, { 63281, 10, -4 }, { 54049, 10, -4 }, { 38751, 10, -4 }, { 40604, 10, -4 }, { 84712, 10, -4 }, { 97603, 10, -4 }, { 105528, 10, -4 }, { 89064, 10, -4 }, { 94032, 10, -4 }, { 3009, 10, -3 }, { 62816, 10, -4 }, { 3009, 10, -3 }, { 1091, 10, -2 }, { 2143, 10, -3 }, { 115778, 10, -4 }, { 33926, 10, -4 }, { 2143, 10, -3 }, { 56137, 10, -4 }, { 72601, 10, -4 }, { 112671, 10, -4 }, { 59244, 10, -4 }, { 75707, 10, -4 }, { 69029, 10, -4 }, { 62566, 10, -4 }, { 76491, 10, -4 }, { 56964, 10, -4 }, { 51114, 10, -4 }, { 45181, 10, -4 }, { 70278, 10, -4 }, { 7818, 10, -3 }, { 47894, 10, -4 }, { 75671, 10, -4 }, { 77314, 10, -4 }, { 56456, 10, -4 }, { 9071, 10, -3 }, { 81752, 10, -4 }, { 68314, 10, -4 }, { 89676, 10, -4 }, { 79424, 10, -4 }, { 75457, 10, -4 }, { 67638, 10, -4 }, { 72488, 10, -4 }, { 81244, 10, -4 }, { 81718, 10, -4 }, { 79494, 10, -4 }, { 5424, 10, -3 }, { 55884, 10, -4 }, { 49355, 10, -4 }, { 78099, 10, -4 }, { 60249, 10, -4 }, { 3534, 10, -3 }, { 42917, 10, -4 }, { 78818, 10, -4 }, { 82786, 10, -4 }, { 90605, 10, -4 }, { 98882, 10, -4 }, { 10367, 10, -3 }, { 96325, 10, -4 }, { 97388, 10, -4 }, { 50139, 10, -4 }, { 106806, 10, -4 }, { 111594, 10, -4 }, { 104249, 10, -4 }, { 93679, 10, -4 }, { 84924, 10, -4 }, { 8445, 10, -3 }, { 3009, 10, -3 }, { 3009, 10, -3 }, { 16061, 10, -4 }, { 117704, 10, -4 }, { 16061, 10, -4 }, { 5007, 10, -3 }, { 76741, 10, -4 }, { 107202, 10, -4 }, { 108846, 10, -4 }, { 106777, 10, -4 }, { 55103, 10, -4 }, { 81774, 10, -4 }, { 129704, 10, -4 }, { 127489, 10, -4 }, { 2, 10, 0 }, { 117424, 10, -4 }, { 67995, 10, -4 } }, y { { -26473, 10, -4 }, { -58308, 10, -4 }, { 4105, 10, -4 }, { 15672, 10, -4 }, { 1361, 10, -3 }, { -59564, 10, -4 }, { -42616, 10, -4 }, { 12804, 10, -4 }, { 31364, 10, -4 }, { 24371, 10, -4 }, { -2533, 10, -4 }, { 76022, 10, -4 }, { -31854, 10, -4 }, { -7463, 10, -4 }, { -4674, 10, -3 }, { 18991, 10, -4 }, { 3262, 10, -3 }, { 19796, 10, -4 }, { -69021, 10, -4 }, { 16478, 10, -4 }, { -14906, 10, -4 }, { -12844, 10, -4 }, { -41359, 10, -4 }, { -43421, 10, -4 }, { -24411, 10, -4 }, { -54183, 10, -4 }, { -63688, 10, -4 }, { -52927, 10, -4 }, { -48802, 10, -4 }, { 9485, 10, -4 }, { 27239, 10, -4 }, { -71131, 10, -4 }, { 30558, 10, -4 }, { 36745, 10, -4 }, { -3338, 10, -4 }, { -20287, 10, -4 }, { 2042, 10, -4 }, { -55974, 10, -4 }, { 38001, 10, -4 }, { 25177, 10, -4 }, { 21053, 10, -4 }, { -60974, 10, -4 }, { -65974, 10, -4 }, { 7423, 10, -4 }, { -80637, 10, -4 }, { -69069, 10, -4 }, { 38807, 10, -4 }, { 44188, 10, -4 }, { -52121, 10, -4 }, { -50974, 10, -4 }, { 47506, 10, -4 }, { -70974, 10, -4 }, { 21858, 10, -4 }, { -55974, 10, -4 }, { 14416, 10, -4 }, { 14866, 10, -4 }, { -65974, 10, -4 }, { 54949, 10, -4 }, { 49568, 10, -4 }, { 491, 10, -3 }, { 64454, 10, -4 }, { 59074, 10, -4 }, { 66517, 10, -4 }, { -9013, 10, -4 }, { -11565, 10, -4 }, { -36745, 10, -4 }, { -37225, 10, -4 }, { -42548, 10, -4 }, { -30576, 10, -4 }, { -55462, 10, -4 }, { -8741, 10, -4 }, { -60768, 10, -4 }, { -68567, 10, -4 }, { 10764, 10, -4 }, { 21346, 10, -4 }, { -7241, 10, -3 }, { 36451, 10, -4 }, { 35466, 10, -4 }, { -5265, 10, -4 }, { 2555, 10, -4 }, { -1412, 10, -4 }, { -24427, 10, -4 }, { -24901, 10, -4 }, { -16146, 10, -4 }, { -40847, 10, -4 }, { 40921, 10, -4 }, { 33122, 10, -4 }, { 23605, 10, -4 }, { 38513, 10, -4 }, { -60974, 10, -4 }, { 4147, 10, -4 }, { 1671, 10, -4 }, { -7871, 10, -3 }, { -8653, 10, -3 }, { -82563, 10, -4 }, { -75136, 10, -4 }, { -67791, 10, -4 }, { -63002, 10, -4 }, { 13903, 10, -4 }, { -74914, 10, -4 }, { 3274, 10, -3 }, { 40085, 10, -4 }, { 44874, 10, -4 }, { 48328, 10, -4 }, { 48802, 10, -4 }, { 40047, 10, -4 }, { -44774, 10, -4 }, { -77174, 10, -4 }, { -52874, 10, -4 }, { 20309, 10, -4 }, { -69074, 10, -4 }, { 53671, 10, -4 }, { 44954, 10, -4 }, { 7831, 10, -4 }, { 31, 10, -4 }, { -58285, 10, -4 }, { 69069, 10, -4 }, { 60352, 10, -4 }, { 11863, 10, -4 }, { 22371, 10, -4 }, { 17419, 10, -4 }, { -8426, 10, -4 }, { 80637, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 21, 23, 26, 28, 28, 30, 31, 33, 38, 38, 43, 50, 51, 51, 52, 54, 55, 58, 59, 61, 62 }, aid2 { 42, 43, 22, 24, 27, 38, 42, 44, 34, 39, 43, 50, 52, 54, 58, 59, 57, 57, 20, 61, 62, 63, 63 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 159, 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 "2021.05.07" }, value ival 13 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 12 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 24 }, { 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 "2021.05.07" }, value binary '00000371F07FFC000000000000000000000000000001600000003060 0000000000005801F400001E00100800000D2CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino] -3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propan oyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl -pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl)amin o]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-carboxy -1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]a mino]-4-methylpentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]- 3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl ]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-met hylpentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]- 3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl ]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpent anoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[[2-[[2-[[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl)amin o]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-o xidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propano yl]amino]-4-methyl-pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino] -3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propan oyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl -valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C43H60N8O12/c1-21(2)15-33(43(62)63)49-39(58)31(17 -25-19-45-29-10-8-7-9-27(25)29)48-42(61)36(23(5)6)51-40(59)32(18-34(54)55)46-3 8(57)30(16-24-11-13-26(53)14-12-24)47-41(60)35(22(3)4)50-37(56)28(44)20-52/h7- 14,19,21-23,28,30-33,35-36,45,52-53H,15-18,20,44H2,1-6H3,(H,46,57)(H,47,60)(H, 48,61)(H,49,58)(H,50,56)(H,51,59)(H,54,55)(H,62,63)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VIOMKXHIOSTNNA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -11, 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 "880.43306938" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C43H60N8O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "881.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C(C)C)NC (=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CO)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C(C)C)NC (=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CO)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 332, 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 "880.43306938" } }, count { heavy-atom 63, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }