BioLiP

PDB

BioLiP

PDB CCD ID:

7OW

Number of entries in BioLiP:

Chemical formula:

C22 H24 F3 N3 O3

InChI:

InChI=1S/C22H24F3N3O3/c1-14-11-17(13-27(2)21(14)29)16-3-4-18-19(12-16)28(7-10-31-22(23,24)25)20(26-18)15-5-8-30-9-6-15/h3-4,11-13,15H,5-10H2,1-2H3

InChIKey:

KPWWFNXRLAAREN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=C(C=C(C)C1=O)c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2
OpenEye OEToolkits 2.0.7	CC1=CC(=CN(C1=O)C)c2ccc3c(c2)n(c(n3)C4CCOCC4)CCOC(F)(F)F

Name:

1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one

ChEMBL:

CHEMBL5274024

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).