BioLiP

PDB

BioLiP

PDB CCD ID:

P71

Number of entries in BioLiP:

Chemical formula:

C17 H19 N2 O7 P

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+

InChIKey:

JRKRKLQVIAQBNI-NQHSUEJOSA-N

SMILES:

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

Name:

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).