BioLiP

PDB

BioLiP

PDB CCD ID:

B5E

Number of entries in BioLiP:

Chemical formula:

C25 H24 F3 N3

InChI:

InChI=1S/C25H24F3N3/c1-2-18-7-3-4-8-19(18)20-12-11-17(15-21(20)25(26,27)28)16-29-14-13-24-30-22-9-5-6-10-23(22)31-24/h3-12,15,29H,2,13-14,16H2,1H3,(H,30,31)

InChIKey:

VVMDVSURHYWQPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C(F)(F)F
OpenEye OEToolkits 2.0.6	CCc1ccccc1c2ccc(cc2C(F)(F)F)CNCCc3[nH]c4ccccc4n3

Name:

2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine

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).