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BioLiP Library

PDB CCD ID: D7E
Number of entries in BioLiP: 2
Chemical formula: C18 H17 Cl F3 N3 O2 S
InChI: InChI=1S/C18H17ClF3N3O2S/c1-3-25-16-10-12(18(20,21)22)4-9-15(16)23-17(25)11(2)24-28(26,27)14-7-5-13(19)6-8-14/h4-11,24H,3H2,1-2H3/t11-/m1/s1
InChIKey: GZEBDYPIIBQKLB-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)N[S](=O)(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CCn1c2cc(ccc2nc1[C@@H](C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F
OpenEye OEToolkits 1.7.6CCn1c2cc(ccc2nc1C(C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F
CACTVS 3.385CCn1c(nc2ccc(cc12)C(F)(F)F)[CH](C)N[S](=O)(=O)c3ccc(Cl)cc3
Name:4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
ChEMBL: CHEMBL3605516
ZINC: ZINC000144404617
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)(download the PDF file).
  • 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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