BioLiP

PDB

BioLiP

PDB CCD ID:

O06

Number of entries in BioLiP:

Chemical formula:

C23 H27 F3 N4 O3

InChI:

InChI=1S/C23H27F3N4O3/c1-21(2,32)10-9-19-28-16-11-13(22(3,4)33)15(12-17(16)30(19)5)29-20(31)14-7-6-8-18(27-14)23(24,25)26/h6-8,11-12,32-33H,9-10H2,1-5H3,(H,29,31)

InChIKey:

HRMRCQCPDQTKCV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1c(CCC(C)(C)O)nc2cc(c(NC(=O)c3cccc(n3)C(F)(F)F)cc12)C(C)(C)O
OpenEye OEToolkits 3.1.0.0	CC(C)(CCc1nc2cc(c(cc2n1C)NC(=O)c3cccc(n3)C(F)(F)F)C(C)(C)O)O

Name:

~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

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).