Structural Complex
Chemical ID: P71
IUPAC Name: (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=CC(=C/N=C\Cc2ccccc2)C=CN1
InChI: InChI=1S/C14H14N2/c1-2-4-13(5-3-1)6-11-16-12-14-7-9-15-10-8-14/h1-5,7-12,15H,6H2/b16-11-
InChI Key: WZHXYSGDGLNAJR-WJDWOHSUSA-N
Physiochemical Descriptor:
Formula: C17 H19 N2 O7 P
Molecular weight: 394.316
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 5
Rotatable Bonds: 11
Heavy Atoms: 27
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid
OpenEye OEToolkits 2.0.6 (2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-3-phenyl-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C(\C(=N\C=C1\C(=CNC(=C1O)C)COP(=O)(O)O)Cc2ccccc2)(O)=O
InChI InChI 1.03 InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,18,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b14-9-,19-15+
InChIKey InChI 1.03 JRKRKLQVIAQBNI-NQHSUEJOSA-N
SMILES_CANONICAL CACTVS 3.385 CC1=C(O)\C(=C/N=C(Cc2ccccc2)C(O)=O)C(=CN1)CO[P](O)(O)=O
SMILES CACTVS 3.385 CC1=C(O)C(=CN=C(Cc2ccccc2)C(O)=O)C(=CN1)CO[P](O)(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 CC1=C(/C(=C\N=C(/Cc2ccccc2)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
SMILES OpenEye OEToolkits 2.0.6 CC1=C(C(=CN=C(Cc2ccccc2)C(=O)O)C(=CN1)COP(=O)(O)O)O
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