BioLiP

PDB

BioLiP

PDB CCD ID:

AN7

Number of entries in BioLiP:

Chemical formula:

C11 H12 N O8 P

InChI:

InChI=1S/C11H12NO8P/c1-6-10(14)8(2-3-9(13)11(15)16)7(4-12-6)5-20-21(17,18)19/h2-4,14H,5H2,1H3,(H,15,16)(H2,17,18,19)/b3-2+

InChIKey:

FYMYHYJKCICXRI-NSCUHMNNSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)C(O)=O)c1O
ACDLabs 12.01	O=C(O)C(=O)\C=C\c1c(cnc(c1O)C)COP(=O)(O)O
OpenEye OEToolkits 1.7.0	Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)C(=O)O)O
OpenEye OEToolkits 1.7.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)C(=O)O)O
CACTVS 3.370	Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(=O)C(O)=O)c1O

Name:

(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid

ZINC:

ZINC000058631618

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).