BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASS

Number of entries in BioLiP:

Chemical formula:

C15 H14 F3 N3 O

InChI:

InChI=1S/C15H14F3N3O/c16-15(17,18)11-4-5-13(21-7-6-19-9-21)12(8-11)20-14(22)10-2-1-3-10/h4-10H,1-3H2,(H,20,22)

InChIKey:

BYMJBQWJAXDGIX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)C3CCC3)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(F)(F)F)NC(=O)C2CCC2)n3ccnc3
ACDLabs 12.01	FC(F)(F)c1cc(NC(=O)C2CCC2)c(cc1)n1ccnc1

Name:

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

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).