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Summary Geometry Related PDB entries

G9E

Summary

Name:	[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
Formula:	C22 H21 F3 N4 O3
Formal charge:	0
Formula weight:	446.422 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3
InChIKey	InChI	1.03	UCMVZMXGBOBQEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N
SMILES	CACTVS	3.385	COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F

222415

數據於2024-07-10公開中

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