BioLiP

PDB

BioLiP

PDB CCD ID:

9LJ

Number of entries in BioLiP:

Chemical formula:

C28 H23 Cl F2 N4 O

InChI:

InChI=1S/C28H23ClF2N4O/c29-20-12-10-18(11-13-20)27-33-24-14-21(30)22(31)15-25(24)35(27)26(17-6-2-1-3-7-17)28(36)34-23-9-5-4-8-19(23)16-32/h4-5,8-15,17,26H,1-3,6-7H2,(H,34,36)/t26-/m0/s1

InChIKey:

KQOKFDLIIQSPMA-SANMLTNESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C#N)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F
ACDLabs 12.01	c5c1c(n(c(n1)c2ccc(cc2)Cl)C(C3CCCCC3)C(=O)Nc4c(C#N)cccc4)cc(c5F)F
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C#N)NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F
CACTVS 3.385	Fc1cc2nc(n([CH](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5

Name:

(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide

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).