PC-Compounds ::= { { id { id cid 72819157 }, 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, 124, 125, 126, 127, 128, 129, 130 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 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, 25, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 43, 43, 46, 46, 47, 47, 47, 48, 48, 48, 49, 50, 52, 52, 52, 53, 53, 54, 54, 54, 55, 55, 57, 57, 57, 58, 58, 60, 61, 61, 61, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68 }, aid2 { 30, 35, 36, 43, 115, 44, 45, 51, 56, 123, 56, 59, 62, 126, 63, 127, 62, 63, 69, 130, 26, 35, 81, 28, 30, 82, 34, 44, 97, 41, 45, 100, 36, 52, 101, 39, 51, 102, 49, 50, 107, 48, 59, 113, 57, 121, 122, 26, 27, 32, 70, 30, 71, 33, 72, 73, 29, 36, 74, 31, 75, 76, 37, 38, 77, 78, 79, 80, 83, 84, 85, 35, 43, 86, 87, 88, 89, 90, 91, 92, 40, 45, 93, 42, 94, 95, 44, 47, 96, 46, 50, 98, 99, 49, 53, 56, 103, 104, 51, 54, 105, 55, 106, 62, 108, 109, 58, 110, 63, 111, 112, 60, 114, 59, 61, 116, 60, 117, 118, 64, 119, 120, 65, 66, 67, 124, 68, 125, 69, 128, 69, 129 }, order { double, double, double, single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 25, above 26, top 27, bottom 32, below 70, parity any, type tetrahedral }, tetrahedral { center 26, above 16, top 25, bottom 30, below 71, parity any, type tetrahedral }, tetrahedral { center 28, above 17, top 29, bottom 36, below 74, parity any, type tetrahedral }, tetrahedral { center 34, above 18, top 35, bottom 43, below 86, parity any, type tetrahedral }, tetrahedral { center 39, above 21, top 40, bottom 45, below 93, parity any, type tetrahedral }, tetrahedral { center 41, above 19, top 44, bottom 47, below 96, parity any, type tetrahedral }, tetrahedral { center 48, above 23, top 51, bottom 54, below 105, parity any, type tetrahedral }, tetrahedral { center 57, above 24, top 59, bottom 61, below 116, 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, 124, 125, 126, 127, 128, 129, 130 }, conformers { { x { { 77065, 10, -4 }, { 93993, 10, -4 }, { 41031, 10, -4 }, { 103313, 10, -4 }, { 126455, 10, -4 }, { 143384, 10, -4 }, { 150062, 10, -4 }, { 152704, 10, -4 }, { 13624, 10, -3 }, { 166991, 10, -4 }, { 21926, 10, -4 }, { 176311, 10, -4 }, { 3839, 10, -3 }, { 159847, 10, -4 }, { 148351, 10, -4 }, { 90422, 10, -4 }, { 64173, 10, -4 }, { 113563, 10, -4 }, { 12692, 10, -3 }, { 44603, 10, -4 }, { 137171, 10, -4 }, { 1176, 10, -2 }, { 150527, 10, -4 }, { 144314, 10, -4 }, { 7753, 10, -3 }, { 80637, 10, -4 }, { 67745, 10, -4 }, { 57495, 10, -4 }, { 60601, 10, -4 }, { 73958, 10, -4 }, { 53923, 10, -4 }, { 84208, 10, -4 }, { 64638, 10, -4 }, { 106885, 10, -4 }, { 971, 10, -2 }, { 4771, 10, -3 }, { 57029, 10, -4 }, { 44138, 10, -4 }, { 130492, 10, -4 }, { 120707, 10, -4 }, { 130027, 10, -4 }, { 1176, 10, -2 }, { 109992, 10, -4 }, { 123349, 10, -4 }, { 133599, 10, -4 }, { 108138, 10, -4 }, { 139812, 10, -4 }, { 153634, 10, -4 }, { 108138, 10, -4 }, { 123437, 10, -4 }, { 146956, 10, -4 }, { 34818, 10, -4 }, { 99478, 10, -4 }, { 163419, 10, -4 }, { 99478, 10, -4 }, { 142919, 10, -4 }, { 154099, 10, -4 }, { 90818, 10, -4 }, { 157206, 10, -4 }, { 90818, 10, -4 }, { 160778, 10, -4 }, { 31711, 10, -4 }, { 166526, 10, -4 }, { 157671, 10, -4 }, { 147886, 10, -4 }, { 164349, 10, -4 }, { 144779, 10, -4 }, { 161243, 10, -4 }, { 151458, 10, -4 }, { 75604, 10, -4 }, { 82563, 10, -4 }, { 67539, 10, -4 }, { 61607, 10, -4 }, { 63561, 10, -4 }, { 6607, 10, -3 }, { 64427, 10, -4 }, { 49782, 10, -4 }, { 79594, 10, -4 }, { 88349, 10, -4 }, { 88823, 10, -4 }, { 92348, 10, -4 }, { 62247, 10, -4 }, { 58745, 10, -4 }, { 62712, 10, -4 }, { 70531, 10, -4 }, { 104959, 10, -4 }, { 62923, 10, -4 }, { 58956, 10, -4 }, { 51136, 10, -4 }, { 42859, 10, -4 }, { 38071, 10, -4 }, { 45416, 10, -4 }, { 128566, 10, -4 }, { 120501, 10, -4 }, { 114569, 10, -4 }, { 134168, 10, -4 }, { 111637, 10, -4 }, { 115461, 10, -4 }, { 113817, 10, -4 }, { 120854, 10, -4 }, { 48744, 10, -4 }, { 135244, 10, -4 }, { 140018, 10, -4 }, { 14595, 10, -3 }, { 157775, 10, -4 }, { 129637, 10, -4 }, { 119527, 10, -4 }, { 34612, 10, -4 }, { 2868, 10, -3 }, { 99478, 10, -4 }, { 163625, 10, -4 }, { 169557, 10, -4 }, { 144461, 10, -4 }, { 99478, 10, -4 }, { 105239, 10, -4 }, { 152173, 10, -4 }, { 85448, 10, -4 }, { 85448, 10, -4 }, { 166247, 10, -4 }, { 164603, 10, -4 }, { 142388, 10, -4 }, { 140174, 10, -4 }, { 15463, 10, -3 }, { 143745, 10, -4 }, { 170416, 10, -4 }, { 2, 10, 0 }, { 178237, 10, -4 }, { 138713, 10, -4 }, { 165384, 10, -4 }, { 152492, 10, -4 } }, y { { 63285, 10, -4 }, { 31451, 10, -4 }, { 64542, 10, -4 }, { 59967, 10, -4 }, { 47143, 10, -4 }, { 15309, 10, -4 }, { 7866, 10, -4 }, { 43824, 10, -4 }, { 49205, 10, -4 }, { -23969, 10, -4 }, { 33964, 10, -4 }, { 4547, 10, -4 }, { 28583, 10, -4 }, { 9928, 10, -4 }, { -81, 10, -1 }, { 48399, 10, -4 }, { 51718, 10, -4 }, { 35576, 10, -4 }, { 2069, 10, -3 }, { 47594, 10, -4 }, { -3702, 10, -4 }, { -23921, 10, -4 }, { -18588, 10, -4 }, { -37598, 10, -4 }, { 36832, 10, -4 }, { 46337, 10, -4 }, { 3477, 10, -3 }, { 59161, 10, -4 }, { 68666, 10, -4 }, { 5378, 10, -3 }, { 76109, 10, -4 }, { 29389, 10, -4 }, { 25265, 10, -4 }, { 43019, 10, -4 }, { 40956, 10, -4 }, { 57099, 10, -4 }, { 85614, 10, -4 }, { 74047, 10, -4 }, { 3741, 10, -4 }, { 1679, 10, -4 }, { 30195, 10, -4 }, { -7826, 10, -4 }, { 52524, 10, -4 }, { 37638, 10, -4 }, { 13247, 10, -4 }, { -10873, 10, -4 }, { 32257, 10, -4 }, { -9083, 10, -4 }, { -20873, 10, -4 }, { -15873, 10, -4 }, { -164, 10, -3 }, { 45531, 10, -4 }, { -5873, 10, -4 }, { -702, 10, -3 }, { -25873, 10, -4 }, { 41762, 10, -4 }, { -35536, 10, -4 }, { -10873, 10, -4 }, { -26031, 10, -4 }, { -20873, 10, -4 }, { -42979, 10, -4 }, { 36026, 10, -4 }, { 2485, 10, -4 }, { -52484, 10, -4 }, { -54546, 10, -4 }, { -59927, 10, -4 }, { -64052, 10, -4 }, { -69432, 10, -4 }, { -71495, 10, -4 }, { 30939, 10, -4 }, { 5223, 10, -3 }, { 40966, 10, -4 }, { 35643, 10, -4 }, { 6044, 10, -3 }, { 65746, 10, -4 }, { 73545, 10, -4 }, { 80724, 10, -4 }, { 25248, 10, -4 }, { 24774, 10, -4 }, { 3353, 10, -3 }, { 54293, 10, -4 }, { 45825, 10, -4 }, { 27191, 10, -4 }, { 19371, 10, -4 }, { 23338, 10, -4 }, { 37125, 10, -4 }, { 83688, 10, -4 }, { 91508, 10, -4 }, { 87541, 10, -4 }, { 80114, 10, -4 }, { 72768, 10, -4 }, { 6798, 10, -3 }, { -2152, 10, -4 }, { 7876, 10, -4 }, { 2553, 10, -4 }, { 2558, 10, -3 }, { 29682, 10, -4 }, { 49604, 10, -4 }, { 57403, 10, -4 }, { 19411, 10, -4 }, { 42979, 10, -4 }, { -9595, 10, -4 }, { 2606, 10, -3 }, { 31383, 10, -4 }, { -13697, 10, -4 }, { -15873, 10, -4 }, { -29814, 10, -4 }, { 51728, 10, -4 }, { 46405, 10, -4 }, { 327, 10, -4 }, { -13217, 10, -4 }, { -7894, 10, -4 }, { -19866, 10, -4 }, { -32073, 10, -4 }, { 6586, 10, -3 }, { -41429, 10, -4 }, { -7773, 10, -4 }, { -23973, 10, -4 }, { -45899, 10, -4 }, { -381, 10, -2 }, { -43491, 10, -4 }, { -32984, 10, -4 }, { 49718, 10, -4 }, { -49932, 10, -4 }, { -58649, 10, -4 }, { 28071, 10, -4 }, { 1044, 10, -3 }, { -6533, 10, -3 }, { -74047, 10, -4 }, { -85614, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 25, 26, 28, 34, 39, 41, 42, 42, 46, 46, 48, 49, 53, 55, 57, 58, 64, 64, 65, 66, 67, 68 }, aid2 { 49, 50, 32, 30, 29, 43, 40, 47, 46, 50, 49, 53, 54, 55, 58, 60, 24, 60, 65, 66, 67, 68, 69, 69 } } } } } }, 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 { 181, 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 16 }, { 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 14 }, { 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 28 }, { 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 "3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1- (carboxymethyl)-2-[[2-[[1-[[1-(carboxymethylcarbamoyl)-3-methyl-butyl]carbamoy l]-2-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amin o]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic 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 "3-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-[[1-[ [3-carboxy-1-[[1-[[1-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino] -3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropa n-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic 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 "3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[3- carboxy-1-[[1-[[1-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3- methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2 -yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic 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 "3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[3- carboxy-1-[[1-[[1-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3- methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2 -yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic 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 "3-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1 -[[1-[[1-[[1-(2-hydroxy-2-oxoethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl] amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene- propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(1H-in dol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic 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 "4-[[2-[[1-(carboxymethyl)-2-[[2-[[1-[[1-(carboxymethylcarb amoyl)-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-1-methylol-ethyl ]amino]-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-4-keto -3-(tyrosylamino)butyric 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/C45H61N9O15/c1-5-23(4)38(45(69)52-30(14-22(2)3)40 (64)48-20-37(61)62)54-44(68)34(21-55)53-43(67)33(18-36(59)60)51-41(65)31(16-25 -19-47-29-9-7-6-8-27(25)29)50-42(66)32(17-35(57)58)49-39(63)28(46)15-24-10-12- 26(56)13-11-24/h6-13,19,22-23,28,30-34,38,47,55-56H,5,14-18,20-21,46H2,1-4H3,( H,48,64)(H,49,63)(H,50,66)(H,51,65)(H,52,69)(H,53,67)(H,54,68)(H,57,58)(H,59,6 0)(H,61,62)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MYMXEEXXFVIWLD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -28, 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 "967.42871227" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C45H61N9O15" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "968.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(C(=O)NC(CC(C)C)C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CC (=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(C(=O)NC(CC(C)C)C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CC (=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)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 { 398, 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 "967.42871227" } }, count { heavy-atom 69, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }