BioLiP

PDB

BioLiP

PDB CCD ID:

FEV

Number of entries in BioLiP:

Chemical formula:

C13 H17 N2 O7 P

InChI:

InChI=1S/C13H17N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h4-6,16H,3,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-4+,15-6+

InChIKey:

GKBVRDDWDGNBFQ-VVUJNEFVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OP(O)(=O)OCc1cnc(c(c1[C@H]=N\C(=C\CC)C(O)=O)O)C
OpenEye OEToolkits 2.0.6	CCC=C(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.385	CCC=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
CACTVS 3.385	CC/C=C(/N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	CC/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O

Name:

(2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic 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).