BioLiP

PDB

BioLiP

PDB CCD ID:

XFU

Number of entries in BioLiP:

Chemical formula:

C25 H24 F4 N4 O

InChI:

InChI=1S/C25H24F4N4O/c26-20-4-1-3-18(13-20)14-31-12-9-22-21(16-31)23(34)33(24-30-10-2-11-32(22)24)15-17-5-7-19(8-6-17)25(27,28)29/h1,3-8,13H,2,9-12,14-16H2

InChIKey:

HVYZWRNDSSHYMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)F)CN2CCC3=C(C2)C(=O)N(C4=NCCCN34)Cc5ccc(cc5)C(F)(F)F
CACTVS 3.385	Fc1cccc(CN2CCC3=C(C2)C(=O)N(Cc4ccc(cc4)C(F)(F)F)C5=NCCCN35)c1

Name:

5-[(3-fluorophenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),10-dien-8-one

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).