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Summary Geometry Related PDB entries

JAG

Summary

Name:	2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{H}-quinolin-4-one
Formula:	C23 H20 F3 N O3
Formal charge:	0
Formula weight:	415.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{H}-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H20F3NO3/c1-14-21(22(28)19-4-2-3-5-20(19)27-14)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h6-13,21H,2-5H2,1H3/t21-/m1/s1
InChIKey	InChI	1.03	VUKDUSVBXDIIJP-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=NC2=C(CCCC2)C(=O)[C@H]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3
SMILES	CACTVS	3.385	CC1=NC2=C(CCCC2)C(=O)[CH]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=NC2=C(CCCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1=NC2=C(CCCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F

223532

PDB entries from 2024-08-07

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