PC-Compounds ::= { { id { id cid 3025353 }, 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 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 49, 49, 49, 50, 50, 51, 51, 52, 52 }, aid2 { 19, 21, 23, 25, 29, 95, 29, 32, 53, 116, 22, 33, 64, 18, 65, 66, 27, 79, 80, 28, 81, 82, 31, 90, 91, 37, 96, 97, 52, 114, 115, 17, 18, 19, 21, 20, 23, 24, 25, 29, 22, 32, 54, 55, 28, 26, 56, 27, 57, 58, 59, 31, 30, 60, 61, 34, 62, 36, 63, 33, 67, 68, 35, 69, 37, 70, 71, 38, 39, 72, 40, 42, 73, 43, 74, 75, 41, 76, 44, 77, 78, 83, 84, 85, 46, 86, 87, 45, 88, 89, 92, 93, 94, 47, 48, 98, 99, 100, 49, 101, 102, 103, 104, 105, 50, 106, 51, 107, 52, 108, 109, 53, 110, 53, 111, 112, 113 }, order { 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, 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, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 17, top 18, bottom 19, below 21, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 20, bottom 23, below 24, parity any, type tetrahedral }, tetrahedral { center 18, above 10, top 16, bottom 25, below 29, parity any, type tetrahedral }, tetrahedral { center 22, above 9, top 19, bottom 26, below 56, parity any, type tetrahedral }, tetrahedral { center 27, above 11, top 23, bottom 34, below 62, parity any, type tetrahedral }, tetrahedral { center 28, above 12, top 21, bottom 36, below 63, parity any, type tetrahedral }, tetrahedral { center 31, above 13, top 25, bottom 35, below 69, parity any, type tetrahedral }, tetrahedral { center 34, above 27, top 38, bottom 39, below 72, parity any, type tetrahedral }, tetrahedral { center 35, above 31, top 40, bottom 42, below 73, parity any, type tetrahedral }, tetrahedral { center 37, above 14, top 32, bottom 41, below 76, 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 }, conformers { { x { { 9957, 10, -3 }, { 7082, 10, -3 }, { 585, 10, -2 }, { 89481, 10, -4 }, { 73205, 10, -4 }, { 76213, 10, -4 }, { 49697, 10, -4 }, { 79481, 10, -4 }, { 109019, 10, -4 }, { 99481, 10, -4 }, { 6716, 10, -3 }, { 92142, 10, -4 }, { 100405, 10, -4 }, { 56537, 10, -4 }, { 23985, 10, -4 }, { 84481, 10, -4 }, { 75821, 10, -4 }, { 89481, 10, -4 }, { 93141, 10, -4 }, { 69393, 10, -4 }, { 79481, 10, -4 }, { 103141, 10, -4 }, { 67161, 10, -4 }, { 80821, 10, -4 }, { 94481, 10, -4 }, { 109019, 10, -4 }, { 6216, 10, -3 }, { 84481, 10, -4 }, { 79633, 10, -4 }, { 11853, 10, -3 }, { 102142, 10, -4 }, { 59545, 10, -4 }, { 11853, 10, -3 }, { 52161, 10, -4 }, { 111538, 10, -4 }, { 79481, 10, -4 }, { 53117, 10, -4 }, { 47161, 10, -4 }, { 47161, 10, -4 }, { 119199, 10, -4 }, { 43269, 10, -4 }, { 113275, 10, -4 }, { 79481, 10, -4 }, { 37161, 10, -4 }, { 36841, 10, -4 }, { 128596, 10, -4 }, { 88141, 10, -4 }, { 70821, 10, -4 }, { 40261, 10, -4 }, { 88141, 10, -4 }, { 70821, 10, -4 }, { 33834, 10, -4 }, { 79481, 10, -4 }, { 67273, 10, -4 }, { 74763, 10, -4 }, { 109341, 10, -4 }, { 8619, 10, -3 }, { 83921, 10, -4 }, { 75452, 10, -4 }, { 111541, 10, -4 }, { 10365, 10, -3 }, { 5906, 10, -3 }, { 8923, 10, -3 }, { 107103, 10, -4 }, { 102581, 10, -4 }, { 102581, 10, -4 }, { 124696, 10, -4 }, { 119819, 10, -4 }, { 96315, 10, -4 }, { 119819, 10, -4 }, { 124696, 10, -4 }, { 45961, 10, -4 }, { 117365, 10, -4 }, { 75496, 10, -4 }, { 8547, 10, -3 }, { 49132, 10, -4 }, { 52987, 10, -4 }, { 46084, 10, -4 }, { 6406, 10, -3 }, { 73361, 10, -4 }, { 97968, 10, -4 }, { 91065, 10, -4 }, { 41791, 10, -4 }, { 44061, 10, -4 }, { 5253, 10, -3 }, { 122299, 10, -4 }, { 114449, 10, -4 }, { 45389, 10, -4 }, { 37899, 10, -4 }, { 105155, 10, -4 }, { 94579, 10, -4 }, { 107169, 10, -4 }, { 114352, 10, -4 }, { 119381, 10, -4 }, { 75326, 10, -4 }, { 52552, 10, -4 }, { 62644, 10, -4 }, { 37161, 10, -4 }, { 30961, 10, -4 }, { 37161, 10, -4 }, { 32856, 10, -4 }, { 31472, 10, -4 }, { 126475, 10, -4 }, { 134422, 10, -4 }, { 130716, 10, -4 }, { 93511, 10, -4 }, { 65451, 10, -4 }, { 44247, 10, -4 }, { 45631, 10, -4 }, { 93511, 10, -4 }, { 65451, 10, -4 }, { 31713, 10, -4 }, { 39203, 10, -4 }, { 2, 10, 0 }, { 21865, 10, -4 }, { 74112, 10, -4 } }, y { { 3089, 10, -4 }, { 209, 10, -3 }, { 2075, 10, -3 }, { 4173, 10, -3 }, { 30334, 10, -4 }, { 13276, 10, -4 }, { 16563, 10, -4 }, { -50231, 10, -4 }, { 2659, 10, -4 }, { 2441, 10, -3 }, { 4307, 10, -3 }, { -7999, 10, -4 }, { 49346, 10, -4 }, { -2232, 10, -4 }, { -1408, 10, -3 }, { 1575, 10, -3 }, { 2075, 10, -3 }, { 2441, 10, -3 }, { 1075, 10, -3 }, { 13089, 10, -4 }, { 7089, 10, -4 }, { 1075, 10, -3 }, { 2575, 10, -3 }, { 2941, 10, -3 }, { 3307, 10, -3 }, { 1884, 10, -3 }, { 34409, 10, -4 }, { -1571, 10, -4 }, { 22673, 10, -4 }, { 1575, 10, -3 }, { 39498, 10, -4 }, { 14826, 10, -4 }, { 575, 10, -3 }, { 3441, 10, -3 }, { 36078, 10, -4 }, { -10231, 10, -4 }, { 7165, 10, -4 }, { 4307, 10, -3 }, { 2575, 10, -3 }, { 42506, 10, -4 }, { 8902, 10, -4 }, { 2623, 10, -3 }, { -20231, 10, -4 }, { 4307, 10, -3 }, { 1241, 10, -4 }, { 39085, 10, -4 }, { -25231, 10, -4 }, { -25231, 10, -4 }, { -8156, 10, -4 }, { -35231, 10, -4 }, { -35231, 10, -4 }, { -15816, 10, -4 }, { -40231, 10, -4 }, { 7263, 10, -4 }, { 9989, 10, -4 }, { 1075, 10, -3 }, { 2631, 10, -3 }, { 34779, 10, -4 }, { 3251, 10, -3 }, { 24504, 10, -4 }, { 2194, 10, -3 }, { 39779, 10, -4 }, { 2414, 10, -4 }, { -3237, 10, -4 }, { 29779, 10, -4 }, { 1904, 10, -3 }, { 15101, 10, -4 }, { 21814, 10, -4 }, { 41618, 10, -4 }, { -315, 10, -4 }, { 6398, 10, -4 }, { 3441, 10, -3 }, { 33957, 10, -4 }, { -5482, 10, -4 }, { -11836, 10, -4 }, { 2416, 10, -4 }, { 4519, 10, -3 }, { 49176, 10, -4 }, { 48439, 10, -4 }, { 4307, 10, -3 }, { -5878, 10, -4 }, { -14105, 10, -4 }, { 2885, 10, -3 }, { 2038, 10, -3 }, { 22649, 10, -4 }, { 47875, 10, -4 }, { 46491, 10, -4 }, { 14728, 10, -4 }, { 12002, 10, -4 }, { 53331, 10, -4 }, { 51466, 10, -4 }, { 25153, 10, -4 }, { 20124, 10, -4 }, { 27306, 10, -4 }, { 3616, 10, -3 }, { -6982, 10, -4 }, { -3309, 10, -4 }, { 4927, 10, -3 }, { 4307, 10, -3 }, { 3687, 10, -3 }, { 5991, 10, -4 }, { -1859, 10, -4 }, { 33259, 10, -4 }, { 36965, 10, -4 }, { 44912, 10, -4 }, { -22131, 10, -4 }, { -22131, 10, -4 }, { -12905, 10, -4 }, { -5056, 10, -4 }, { -38331, 10, -4 }, { -38331, 10, -4 }, { -21642, 10, -4 }, { -18916, 10, -4 }, { -18829, 10, -4 }, { -8254, 10, -4 }, { -53331, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 17, 18, 22, 27, 28, 31, 34, 35, 37, 43, 43, 47, 48, 50, 51 }, aid2 { 19, 24, 10, 19, 11, 12, 13, 39, 42, 14, 47, 48, 50, 51, 53, 53 } } } } } }, 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 { 131, 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 9 }, { 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 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 "2021.10.14" }, value binary '00000371F07FBC000000000000000000000000000001600000003000 00000000000000010000001E00100800000FACC19804320E82C002008802A0D208000200002020 000888818E08880A263E8AD13384700024F011889807BFDFF3BFA0000000000000004000000000 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 "2,7,11-triamino-3-[2-amino-3-(4-hydroxyphenyl)propanoyl]-2 ,4-bis(2-amino-3-methyl-pentanoyl)-4-methyl-6-oxo-3-(pyrrolidine-2-carbonyl)un decanoic 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 "2,7,11-triamino-3-[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl ]-2,4-bis(2-amino-3-methyl-1-oxopentyl)-4-methyl-6-oxo-3-[oxo(2-pyrrolidinyl)m ethyl]undecanoic 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 "2,7,11-triamino-3-[2-amino-3-(4-hydroxyphenyl)propanoyl]-2 ,4-bis(2-amino-3-methylpentanoyl)-4-methyl-6-oxo-3-(pyrrolidine-2-carbonyl)und ecanoic 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 "2,7,11-triamino-3-[2-amino-3-(4-hydroxyphenyl)propanoyl]-2 ,4-bis(2-amino-3-methylpentanoyl)-4-methyl-6-oxo-3-(pyrrolidine-2-carbonyl)und ecanoic 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 "2,7,11-tris(azanyl)-3-[2-azanyl-3-(4-hydroxyphenyl)propano yl]-2,4-bis(2-azanyl-3-methyl-pentanoyl)-4-methyl-6-oxidanylidene-3-pyrrolidin -2-ylcarbonyl-undecanoic 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 "2,7,11-triamino-2,4-bis(2-amino-3-methyl-pentanoyl)-6-keto -4-methyl-3-prolyl-3-tyrosyl-undecanoic 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/C38H63N7O8/c1-6-21(3)29(42)33(50)36(5,20-28(47)25 (40)11-8-9-17-39)37(32(49)27-12-10-18-45-27,31(48)26(41)19-23-13-15-24(46)16-1 4-23)38(44,35(52)53)34(51)30(43)22(4)7-2/h13-16,21-22,25-27,29-30,45-46H,6-12, 17-20,39-44H2,1-5H3,(H,52,53)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZHEKPECAHUITJM-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 { -28, 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 "745.47381199" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C38H63N7O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "745.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C(C(=O)C(C)(CC(=O)C(CCCCN)N)C(C(=O)C1CCCN1)(C(=O)C(C C2=CC=C(C=C2)O)N)C(C(=O)C(C(C)CC)N)(C(=O)O)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C(C(=O)C(C)(CC(=O)C(CCCCN)N)C(C(=O)C1CCCN1)(C(=O)C(C C2=CC=C(C=C2)O)N)C(C(=O)C(C(C)CC)N)(C(=O)O)N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 311, 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 "745.47381199" } }, count { heavy-atom 53, atom-chiral 10, atom-chiral-def 0, atom-chiral-undef 10, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }