BioLiP

PDB

BioLiP

PDB CCD ID:

D7E

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)N[S](=O)(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6	CCn1c2cc(ccc2nc1[C@@H](C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F
OpenEye OEToolkits 1.7.6	CCn1c2cc(ccc2nc1C(C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F
CACTVS 3.385	CCn1c(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, 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).