Chemical Components in the PDB

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P71 : Summary

Code

P71

One-letter code

X

Molecule name

(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid

Systematic names

ProgramVersionName
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

Formula

C17 H19 N2 O7 P

Formal charge

0

Molecular weight

394.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(\C(=N\C=C1\C(=CNC(=C1O)C)COP(=O)(O)O)Cc2ccccc2)(O)=O
SMILES CACTVS 3.385 CC1=C(O)C(=CN=C(Cc2ccccc2)C(O)=O)C(=CN1)CO[P](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
Canonical SMILES CACTVS 3.385 CC1=C(O)\C(=C/N=C(Cc2ccccc2)C(O)=O)C(=CN1)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=C(/C(=C\N=C(/Cc2ccccc2)\C(=O)O)/C(=CN1)COP(=O)(O)O)O

IUPAC InChI

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+

IUPAC InChI key

JRKRKLQVIAQBNI-NQHSUEJOSA-N
P71

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-22

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned