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Summary Geometry Related PDB entries

7UL

Summary

Name:	1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
Formula:	C22 H20 F4 N4 O3
Formal charge:	0
Formula weight:	464.413 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H20F4N4O3/c23-17-6-5-14(12-30-18-4-2-1-3-15(18)19(31)27-21(30)33)11-16(17)20(32)29-9-7-28(8-10-29)13-22(24,25)26/h1-6,11H,7-10,12-13H2,(H,27,31,33)
InChIKey	InChI	1.03	FXIHNPKFBVVLGF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F
SMILES	CACTVS	3.385	Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N4CCN(CC4)CC(F)(F)F)F
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N4CCN(CC4)CC(F)(F)F)F

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