BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASV

Number of entries in BioLiP:

Chemical formula:

C15 H16 F3 N3 O

InChI:

InChI=1S/C15H16F3N3O/c1-14(2,3)13(22)20-11-8-10(15(16,17)18)4-5-12(11)21-7-6-19-9-21/h4-9H,1-3H3,(H,20,22)

InChIKey:

WCZICFAQRFQPAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(C)(C)C(=O)Nc1cc(ccc1n2ccnc2)C(F)(F)F
ACDLabs 12.01	CC(C)(C)C(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F

Name:

N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

ChEMBL:

CHEMBL1520934

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).