BioLiP

PDB

BioLiP

PDB CCD ID:

A1A8V

Number of entries in BioLiP:

Chemical formula:

C12 H17 N2 O7 P

InChI:

InChI=1S/C12H17N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/b14-10-

InChIKey:

MCYPVVOCEWZTOC-UVTDQMKNSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Oc1c(C\N=C(\CC)C(=O)O)c(cnc1C)COP(=O)(O)O
OpenEye OEToolkits 2.0.7	CCC(=NCc1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O
CACTVS 3.385	CCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	CC/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)/C(=O)O

Name:

(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]butanoic 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).