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Summary Geometry Related PDB entries

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Summary

Name:	1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
Formula:	C21 H12 F5 N3 O2
Formal charge:	0
Formula weight:	433.331 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one
OpenEye OEToolkits	1.7.6	1-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(trifluoromethyl)pyridin-2-yl]oxy-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F)c3
InChI	InChI	1.03	InChI=1S/C21H12F5N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2
InChIKey	InChI	1.03	SWXDHFLZCMRYEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1
SMILES	CACTVS	3.370	Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F

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数据于2024-07-10公开中

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