BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8G

Number of entries in BioLiP:

Chemical formula:

C14 H8 F3 N3 O2

InChI:

InChI=1S/C14H8F3N3O2/c15-14(16,17)9-6-4-8(5-7-9)13(21)18-10-2-1-3-11-12(10)20-22-19-11/h1-7H,(H,18,21)

InChIKey:

IPFXWELFHYAXSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc3nonc23
ACDLabs 14.52	FC(F)(F)c1ccc(cc1)C(=O)Nc1cccc2nonc12
OpenEye OEToolkits 3.1.0.0	c1cc2c(c(c1)NC(=O)c3ccc(cc3)C(F)(F)F)non2

Name:

N-(2,1,3-benzoxadiazol-4-yl)-4-(trifluoromethyl)benzamide

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).