BioLiP

PDB

BioLiP

PDB CCD ID:

9LS

Number of entries in BioLiP:

Chemical formula:

C27 H23 Cl F3 N3 O

InChI:

InChI=1S/C27H23ClF3N3O/c28-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)29/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)/t25-/m0/s1

InChIKey:

JBLFHKBJHMUDCM-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)F
ACDLabs 12.01	n3(C(C(=O)Nc1c(cccc1)F)C2CCCCC2)c5cc(c(cc5nc3c4ccc(cc4)Cl)F)F
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F)F
CACTVS 3.385	Fc1cc2nc(n([CH](C3CCCCC3)C(=O)Nc4ccccc4F)c2cc1F)c5ccc(Cl)cc5
CACTVS 3.385	Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4F)c2cc1F)c5ccc(Cl)cc5

Name:

(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide

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).