BioLiP

PDB

BioLiP

PDB CCD ID:

D0U

Number of entries in BioLiP:

Chemical formula:

C7 H7 N O2 S

InChI:

InChI=1S/C7H7NO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,8H2,(H,9,10)

InChIKey:

QTXSDPJOPCWEME-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N)S)C(=O)O
CACTVS 3.385	Nc1ccc(C(O)=O)c(S)c1

Name:

4-azanyl-2-sulfanyl-benzoic acid

ZINC:

ZINC000031771101

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).