SEQ2FUN

BioLiP

PDB CCD ID: 3N1
Number of entries in BioLiP: 2
Chemical formula: C11 H9 Cl O2 S
InChI: InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKey: QNJIHQOPIPJYLU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)Cc2sc1ccc(Cl)cc1c2C
CACTVS 3.370Cc1c(CC(O)=O)sc2ccc(Cl)cc12
OpenEye OEToolkits 1.7.0Cc1c2cc(ccc2sc1CC(=O)O)Cl
Name:(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
ChEMBL: CHEMBL1230158
ZINC: ZINC000000162030
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).