BioLiP

PDB

BioLiP

PDB CCD ID:

5X4

Number of entries in BioLiP:

Chemical formula:

C25 H27 F3 N4 O2

InChI:

InChI=1S/C25H27F3N4O2/c1-3-21(33)31-13-5-4-11-19(15-31)32-22-16(2)8-6-12-20(22)29-24(32)30-23(34)17-9-7-10-18(14-17)25(26,27)28/h6-10,12,14,19H,3-5,11,13,15H2,1-2H3,(H,29,30,34)/t19-/m1/s1

InChIKey:

DFNLNAPTJYVZSV-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CCC(=O)N1CCCC[C@H](C1)n2c3c(cccc3nc2NC(=O)c4cccc(c4)C(F)(F)F)C
OpenEye OEToolkits 2.0.4	CCC(=O)N1CCCCC(C1)n2c3c(cccc3nc2NC(=O)c4cccc(c4)C(F)(F)F)C
CACTVS 3.385	CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24
CACTVS 3.385	CCC(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24

Name:

~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

ZINC:

ZINC000584905182

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).