SEQ2FUN

BioLiP

PDB CCD ID: F12
Number of entries in BioLiP: 9
Chemical formula: C7 H7 N O3 S
InChI: InChI=1S/C7H7NO3S/c1-4(9)8-6-5(7(10)11)2-3-12-6/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey: RCEBHKDQZCVBTC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)c1c(scc1)NC(=O)C
CACTVS 3.341CC(=O)Nc1sccc1C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)Nc1c(ccs1)C(=O)O
Name:2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID
ChEMBL: CHEMBL1213612
ZINC: ZINC000001389744
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).