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BioLiP

PDB CCD ID: 1EJ
Number of entries in BioLiP: 3
Chemical formula: C17 H9 Cl F N3 O2 S2
InChI: InChI=1S/C17H9ClFN3O2S2/c18-13-11-6-5-10(7-12(11)26-14(13)16(23)24)22-15(20-21-17(22)25)8-1-3-9(19)4-2-8/h1-7H,(H,21,25)(H,23,24)
InChIKey: PNSKQUARDFXFAX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4ccc(F)cc4
ACDLabs 12.01Fc1ccc(cc1)c4nnc(S)n4c3ccc2c(sc(c2Cl)C(=O)O)c3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2nnc(n2c3ccc4c(c3)sc(c4Cl)C(=O)O)S)F
Name:3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
ChEMBL: CHEMBL2407464
ZINC: ZINC000006829155
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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