English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

XFU

Summary

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
Formula:	C25 H24 F4 N4 O
Formal charge:	0
Formula weight:	472.478 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	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	InChI	1.06	HVYZWRNDSSHYMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(CN2CCC3=C(C2)C(=O)N(Cc4ccc(cc4)C(F)(F)F)C5=NCCCN35)c1
SMILES	CACTVS	3.385	Fc1cccc(CN2CCC3=C(C2)C(=O)N(Cc4ccc(cc4)C(F)(F)F)C5=NCCCN35)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)CN2CCC3=C(C2)C(=O)N(C4=NCCCN34)Cc5ccc(cc5)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)CN2CCC3=C(C2)C(=O)N(C4=NCCCN34)Cc5ccc(cc5)C(F)(F)F

255239

PDB entries from 2026-06-17

PDB statistics

PDBj update info

Contact PDBj

numon