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Summary Geometry Related PDB entries

1NV

Summary

Name:	3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide
Formula:	C23 H13 F6 N3 O3
Formal charge:	0
Formula weight:	493.358 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide
OpenEye OEToolkits	1.7.6	3-[4-oxidanylidene-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-6-yl]oxy-2-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c4c(C(=O)N)cccc4Oc3ccc1c(C(=O)N=CN1Cc2c(F)cc(F)cc2F)c3
InChI	InChI	1.03	InChI=1S/C23H13F6N3O3/c24-11-6-16(25)15(17(26)7-11)9-32-10-31-22(34)14-8-12(4-5-18(14)32)35-19-3-1-2-13(21(30)33)20(19)23(27,28)29/h1-8,10H,9H2,(H2,30,33)
InChIKey	InChI	1.03	UJEKCTGHTGBATO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C=NC(=O)c3c2)c1C(F)(F)F
SMILES	CACTVS	3.370	NC(=O)c1cccc(Oc2ccc3N(Cc4c(F)cc(F)cc4F)C=NC(=O)c3c2)c1C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)N
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)N

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數據於2024-07-10公開中

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