BioLiP

PDB

BioLiP

PDB CCD ID:

GV9

Number of entries in BioLiP:

Chemical formula:

C7 H7 N O3 S

InChI:

InChI=1S/C7H7NO3S/c1-4(9)8-5-2-3-12-6(5)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)

InChIKey:

LLKLTQJOEPWBOE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)Nc1ccsc1C(=O)O
ACDLabs 10.04	O=C(Nc1c(scc1)C(=O)O)C
CACTVS 3.341	CC(=O)Nc1ccsc1C(O)=O

Name:

3-(acetylamino)thiophene-2-carboxylic acid

ZINC:

ZINC000000080264

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).