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Summary Geometry Related PDB entries

G92

Summary

Name:	[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
Formula:	C23 H22 F3 N3 O4
Formal charge:	0
Formula weight:	461.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H22F3N3O4/c1-31-19-11-17-18(12-20(19)32-2)27-13-28-21(17)14-7-9-29(10-8-14)22(30)15-3-5-16(6-4-15)33-23(24,25)26/h3-6,11-14H,7-10H2,1-2H3
InChIKey	InChI	1.03	SRRBAUZQZOASOY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncnc(C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2ncnc(C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4)OC(F)(F)F

222415

數據於2024-07-10公開中

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