BioLiP

PDB

BioLiP

PDB CCD ID:

57O

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O4

InChI:

InChI=1S/C9H11NO4/c1-4-6(3-7(11)12)10-9(14)5(2)8(4)13/h3H2,1-2H3,(H,11,12)(H2,10,13,14)

InChIKey:

AVBVBQSPVBVXPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(O)nc(CC(O)=O)c(C)c1O
ACDLabs 12.01	Cc1c(O)nc(c(C)c1O)CC(O)=O
OpenEye OEToolkits 1.9.2	Cc1c(nc(c(c1O)C)O)CC(=O)O

Name:

(4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid

ZINC:

ZINC000584905103

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).