BioLiP

PDB

BioLiP

PDB CCD ID:

9YC

Number of entries in BioLiP:

Chemical formula:

C12 H14 N3 O7 P

InChI:

InChI=1S/C12H14N3O7P/c1-7-11(16)9(5-15-10(2-3-13)12(17)18)8(4-14-7)6-22-23(19,20)21/h4,16H,2,5-6H2,1H3,(H,17,18)(H2,19,20,21)/b15-10+

InChIKey:

RXBCHSOWMGDFEL-XNTDXEJSSA-N

SMILES:

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

Name:

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