BioLiP

PDB

BioLiP

PDB CCD ID:

A1L40

Number of entries in BioLiP:

Chemical formula:

C11 H13 N2 O8 P

InChI:

InChI=1S/C11H13N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m0/s1

InChIKey:

GAMDABAFAVQUPR-BIMOUXMDSA-N

SMILES:

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

Name:

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