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BioLiP

PDB CCD ID: 0F1
Number of entries in BioLiP: 4
Chemical formula: C9 H4 Cl2 O2 S
InChI: InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
InChIKey: AAHPIJMQJAZYTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1sc2cc(Cl)ccc2c1Cl
ACDLabs 12.01O=C(O)c2sc1cc(Cl)ccc1c2Cl
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)sc(c2Cl)C(=O)O
Name:3,6-dichloro-1-benzothiophene-2-carboxylic acid
ChEMBL: CHEMBL1448105
ZINC: ZINC000000176157
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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