BioLiP

PDB

BioLiP

PDB CCD ID:

O2Y

Number of entries in BioLiP:

Chemical formula:

C8 H7 N O4 S

InChI:

InChI=1S/C8H7NO4S/c10-6(11)4-14-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13)

InChIKey:

LQCDNBQBBOQQIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(nc1)C(=O)O)SCC(=O)O
ACDLabs 12.01	O=C(CSc1c(nccc1)C(=O)O)O
CACTVS 3.385	OC(=O)CSc1cccnc1C(O)=O

Name:

3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid;
3-(carboxymethylthio)picolinic 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).