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BioLiP

PDB CCD ID: O8A
Number of entries in BioLiP: 1
Chemical formula: C17 H14 F3 N3 O2 S
InChI: InChI=1S/C17H14F3N3O2S/c1-9-21-12-8-11(25-17(18,19)20)4-5-13(12)23(9)15-7-6-14(26-15)16(24)22-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,24)
InChIKey: ACFOZQUWTKSSQQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1nc2cc(ccc2n1c3ccc(s3)C(=O)NC4CC4)OC(F)(F)F
CACTVS 3.370Cc1nc2cc(OC(F)(F)F)ccc2n1c3sc(cc3)C(=O)NC4CC4
ACDLabs 12.01FC(F)(F)Oc4cc3nc(n(c1sc(cc1)C(=O)NC2CC2)c3cc4)C
Name:N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)-1H-benzimidazol-1-yl]thiophene-2-carboxamide
ChEMBL: CHEMBL1234899
ZINC: ZINC000058639005
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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