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Summary Geometry Related PDB entries

1NU

Summary

Name:	1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one
Formula:	C22 H12 F6 N2 O2
Formal charge:	0
Formula weight:	450.333 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one
OpenEye OEToolkits	1.7.6	6-[2-(trifluoromethyl)phenoxy]-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c4ccccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3
InChI	InChI	1.03	InChI=1S/C22H12F6N2O2/c23-12-7-17(24)15(18(25)8-12)10-30-11-29-21(31)14-9-13(5-6-19(14)30)32-20-4-2-1-3-16(20)22(26,27)28/h1-9,11H,10H2
InChIKey	InChI	1.03	SELQSCGULJIZPA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1
SMILES	CACTVS	3.370	Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4ccccc4C(F)(F)F)ccc23)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(F)(F)F)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F

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건을2024-07-10부터공개중

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