BioLiP

PDB

BioLiP

PDB CCD ID:

OMK

Number of entries in BioLiP:

Chemical formula:

C28 H26 Cl F2 N3 O

InChI:

InChI=1S/C28H26ClF2N3O/c1-17-7-5-6-10-23(17)33-28(35)26(18-8-3-2-4-9-18)34-25-16-22(31)21(30)15-24(25)32-27(34)19-11-13-20(29)14-12-19/h5-7,10-16,18,26H,2-4,8-9H2,1H3,(H,33,35)/t26-/m0/s1

InChIKey:

LUMVOGPLODDMEP-SANMLTNESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1ccccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F
OpenEye OEToolkits 1.7.0	Cc1ccccc1NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F
CACTVS 3.370	Cc1ccccc1NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5
CACTVS 3.370	Cc1ccccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5
ACDLabs 12.01	Clc5ccc(c2nc1cc(F)c(F)cc1n2C(C(=O)Nc3ccccc3C)C4CCCCC4)cc5

Name:

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

ZINC:

ZINC000064744163

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).