PC-Compounds ::= { { id { id cid 107817 }, 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 }, element { o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19 }, aid2 { 10, 29, 14, 16, 18, 38, 20, 39, 20, 12, 14, 27, 16, 17, 31, 15, 32, 33, 11, 12, 14, 13, 21, 22, 23, 24, 15, 25, 26, 16, 28, 18, 20, 30, 19, 34, 35, 36, 37 }, order { single, single, double, double, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 13, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 8, top 18, bottom 20, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 17, bottom 19, below 34, parity clockwise, 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 }, conformers { { x { { 58671, 10, -4 }, { 616, 10, -2 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 78671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 78671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 84871, 10, -4 }, { 78671, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 83055, 10, -4 }, { 6538, 10, -3 }, { 55571, 10, -4 }, { 4269, 10, -3 }, { 5672, 10, -3 }, { 68671, 10, -4 }, { 7404, 10, -3 }, { 4269, 10, -3 }, { 5445, 10, -3 }, { 5672, 10, -3 }, { 4825, 10, -3 }, { 3403, 10, -3 }, { 2, 10, 0 } }, y { { -24564, 10, -4 }, { -41636, 10, -4 }, { 436, 10, -4 }, { 35436, 10, -4 }, { 20436, 10, -4 }, { 5436, 10, -4 }, { -34564, 10, -4 }, { 15436, 10, -4 }, { 5436, 10, -4 }, { -24564, 10, -4 }, { -14564, 10, -4 }, { -24564, 10, -4 }, { -9564, 10, -4 }, { -34564, 10, -4 }, { 436, 10, -4 }, { 5436, 10, -4 }, { 20436, 10, -4 }, { 30436, 10, -4 }, { 35436, 10, -4 }, { 15436, 10, -4 }, { -15641, 10, -4 }, { -8738, 10, -4 }, { -24564, 10, -4 }, { -18364, 10, -4 }, { -8488, 10, -4 }, { -15391, 10, -4 }, { -38948, 10, -4 }, { -2664, 10, -4 }, { -29934, 10, -4 }, { 14236, 10, -4 }, { 18536, 10, -4 }, { 11636, 10, -4 }, { 2336, 10, -4 }, { 36636, 10, -4 }, { 30066, 10, -4 }, { 38536, 10, -4 }, { 40805, 10, -4 }, { 41636, 10, -4 }, { 17336, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down }, aid1 { 10, 15, 17, 18 }, aid2 { 1, 9, 8, 4 } } } } } }, 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 { 415, 10, 0 } }, { 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 7 }, { 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 6 }, { 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 7 }, { 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 '00000371E07338000000000000000000000000005800000000000000 00000000000000000000001E00100800000C7CE18006020802C002000800019018020000000000 00000081C8000002501E008020144000053600900001B81D025C00000000000000000000000000 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 "(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxo-azetidin- 3-yl]butanoyl]amino]-3-hydroxy-butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxo-3-azetidi nyl]-1-oxobutyl]amino]-3-hydroxybutanoic 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 "(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxoazetidin-3-yl]butanoyl]amino]-3-hydroxybutanoic 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 "(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxoazetidin-3 -yl]butanoyl]amino]-3-hydroxybutanoic 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 "(2S,3R)-2-[[(2S)-2-azanyl-4-[(3S)-3-oxidanyl-2-oxidanylide ne-azetidin-3-yl]butanoyl]amino]-3-oxidanyl-butanoic 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 "(2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-keto-azetidin -3-yl]butanoyl]amino]-3-hydroxy-butyric 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/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11( 20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7 +,11+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BFSBNVPBVGFFCF-WDOVLDDZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -52, 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 "289.12738533" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H19N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "289.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C(C(=O)O)NC(=O)C(CCC1(CNC1=O)O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC[C@@]1(CNC1=O)O)N)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 { 162, 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 "289.12738533" } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }