SEQ2FUN

BioLiP

PDB CCD ID: 3N2
Number of entries in BioLiP: 4
Chemical formula: C10 H7 Cl O2 S
InChI: InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
InChIKey: QQKKTOPRRGBBCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)c(cs2)CC(=O)O
CACTVS 3.370OC(=O)Cc1csc2ccc(Cl)cc12
ACDLabs 12.01O=C(O)Cc1c2cc(Cl)ccc2sc1
Name:(5-chloro-1-benzothiophen-3-yl)acetic acid
ChEMBL: CHEMBL1230159
ZINC: ZINC000000162019
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).