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Summary Geometry Related PDB entries

4W0

Summary

Name:	5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one
Formula:	C24 H17 F4 N O2
Formal charge:	0
Formula weight:	427.391 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one
OpenEye OEToolkits	1.9.2	5-fluoranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1H-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc2c(c(c1)F)C(C(=C(N2)c3ccc(cc3)Cc4ccc(OC(F)(F)F)cc4)C)=O
InChI	InChI	1.03	InChI=1S/C24H17F4NO2/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)31-24(26,27)28/h2-12H,13H2,1H3,(H,29,30)
InChIKey	InChI	1.03	OPUNZJHITPCTFC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(Nc2cccc(F)c2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES	CACTVS	3.385	CC1=C(Nc2cccc(F)c2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC1=C(Nc2cccc(c2C1=O)F)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	CC1=C(Nc2cccc(c2C1=O)F)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

221051

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