BioLiP

PDB

BioLiP

PDB CCD ID:

QAT

Number of entries in BioLiP:

Chemical formula:

C7 H5 N O4 S

InChI:

InChI=1S/C7H5NO4S/c9-6(10)4-1-3(13)2-8-5(4)7(11)12/h2H,1H2,(H,9,10)(H,11,12)

InChIKey:

XCYZNZIVHOIFRT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1C(=S)C=NC(=C1C(=O)O)C(=O)O
CACTVS 3.385	OC(=O)C1=C(N=CC(=S)C1)C(O)=O

Name:

5-mercaptopyridine-2,3-dicarboxylic 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).