BioLiP

PDB

BioLiP

PDB CCD ID:

J1X

Number of entries in BioLiP:

Chemical formula:

C18 H12 F3 N7 O

InChI:

InChI=1S/C18H12F3N7O/c19-18(20,21)13-7-12(9-15(10-13)28-6-2-5-22-28)17(29)23-14-4-1-3-11(8-14)16-24-26-27-25-16/h1-10H,(H,23,29)(H,24,25,26,27)

InChIKey:

ZMYXPNSTNVZUGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)n4cccn4
ACDLabs 12.01	C(=O)(c1cc(C(F)(F)F)cc(c1)n2cccn2)Nc3cccc(c3)c4nnnn4
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4[nH]nnn4

Name:

3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(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).