PC-Compound ::= { id { id cid 450589 }, 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 }, element { s, o, o, o, o, o, o, o, 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, 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 }, isotope { { aid 39, value 11 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 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, 18, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 32, 33, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39 }, aid2 { 20, 39, 17, 22, 69, 21, 22, 29, 34, 40, 75, 16, 17, 47, 14, 21, 48, 27, 34, 60, 29, 32, 63, 23, 65, 66, 15, 17, 41, 19, 42, 43, 18, 22, 44, 20, 45, 46, 24, 25, 49, 50, 27, 26, 29, 51, 30, 54, 31, 55, 28, 52, 53, 56, 57, 35, 36, 33, 58, 33, 59, 34, 61, 62, 64, 37, 67, 38, 68, 40, 70, 40, 71, 72, 73, 74 }, order { single, single, double, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 15, bottom 17, below 41, parity any, type tetrahedral }, tetrahedral { center 16, above 9, top 18, bottom 22, below 44, parity any, type tetrahedral }, tetrahedral { center 23, above 13, top 26, bottom 29, below 51, 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 }, conformers { { x { { 106603, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 66592, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 92573, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 89282, 10, -4 }, { 77331, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 3732, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 49272, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5135, 10, -3 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 45981, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 120632, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 120632, 10, -4 }, { 112163, 10, -4 }, { 118363, 10, -4 }, { 23291, 10, -4 } }, y { { 68865, 10, -4 }, { 53865, 10, -4 }, { 43865, 10, -4 }, { 28865, 10, -4 }, { 28865, 10, -4 }, { -16135, 10, -4 }, { -6135, 10, -4 }, { -76135, 10, -4 }, { 38865, 10, -4 }, { 28865, 10, -4 }, { 8865, 10, -4 }, { -16135, 10, -4 }, { -36135, 10, -4 }, { 38865, 10, -4 }, { 43865, 10, -4 }, { 43865, 10, -4 }, { 43865, 10, -4 }, { 53865, 10, -4 }, { 53865, 10, -4 }, { 58865, 10, -4 }, { 23865, 10, -4 }, { 38865, 10, -4 }, { -31135, 10, -4 }, { 58865, 10, -4 }, { 58865, 10, -4 }, { -36135, 10, -4 }, { 13865, 10, -4 }, { -46135, 10, -4 }, { -21135, 10, -4 }, { 68865, 10, -4 }, { 68865, 10, -4 }, { -6135, 10, -4 }, { 73865, 10, -4 }, { -1135, 10, -4 }, { -51135, 10, -4 }, { -51135, 10, -4 }, { -61135, 10, -4 }, { -61135, 10, -4 }, { 73865, 10, -4 }, { -66135, 10, -4 }, { 35765, 10, -4 }, { 44942, 10, -4 }, { 38039, 10, -4 }, { 46965, 10, -4 }, { 59691, 10, -4 }, { 52789, 10, -4 }, { 32665, 10, -4 }, { 25765, 10, -4 }, { 53039, 10, -4 }, { 59942, 10, -4 }, { -37335, 10, -4 }, { -30309, 10, -4 }, { -37211, 10, -4 }, { 55765, 10, -4 }, { 55765, 10, -4 }, { 8039, 10, -4 }, { 14942, 10, -4 }, { 71965, 10, -4 }, { 71965, 10, -4 }, { 11965, 10, -4 }, { -309, 10, -4 }, { -7211, 10, -4 }, { -19235, 10, -4 }, { 80065, 10, -4 }, { -33035, 10, -4 }, { -42335, 10, -4 }, { -48035, 10, -4 }, { -48035, 10, -4 }, { 40765, 10, -4 }, { -64235, 10, -4 }, { -64235, 10, -4 }, { 76965, 10, -4 }, { 79235, 10, -4 }, { 68496, 10, -4 }, { -79235, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 16, 19, 19, 23, 24, 25, 28, 28, 30, 31, 35, 36, 37, 38 }, aid2 { 15, 18, 24, 25, 13, 30, 31, 35, 36, 33, 33, 37, 38, 40, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 847, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 16 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07BB800400000000000000000000000000000000000306000 000000000000014000001E04100800000C2CC5D804B20E82C00208880221D21800020000202010 0888818E08880A6632A2913394700024D61198980798C8A08E2000000000000000400000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]a cetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amin o]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-(methylth io)butanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]a cetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-[2-[2-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]et hanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(methylthio)-2-[[3-phenyl-2-[[2-[[2-(tyrosylamino)acetyl]a mino]acetyl]amino]propanoyl]amino]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14- 17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18 /h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/ i1-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "YFGBQHOOROIVKG-BJUDXGSMSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -21, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 572237153, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C27H35N5O7S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 572661834, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2= CC=C(C=C2)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "[11CH3]SCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O) C(CC2=CC=C(C=C2)O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 225, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 572237153, 10, -6 } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 32 } }