BioLiP

PDB

BioLiP

PDB CCD ID:

A1L4Z

Number of entries in BioLiP:

Chemical formula:

C11 H13 N2 O9 P

InChI:

InChI=1S/C11H13N2O9P/c1-5-9(14)7(3-13-8(10(15)16)11(17)18)6(2-12-5)4-22-23(19,20)21/h2-3,8,14H,4H2,1H3,(H,15,16)(H,17,18)(H2,19,20,21)/b13-3+

InChIKey:

NZWIGLKAYRQNJI-QLKAYGNNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(=O)O)C(=O)O)O
CACTVS 3.385	Cc1ncc(CO[P](O)(O)=O)c(C=NC(C(O)=O)C(O)=O)c1O
OpenEye OEToolkits 2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(C(=O)O)C(=O)O)O

Name:

2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanedioic 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).