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Summary Geometry Related PDB entries

WF3

Summary

Name:	methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
Formula:	C22 H19 F3 N2 O4
Formal charge:	0
Formula weight:	432.392 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
OpenEye OEToolkits	1.7.2	methyl (E)-3-methoxy-2-[2-[[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]prop-2-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)\C(=C\OC)c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C
InChI	InChI	1.03	InChI=1S/C22H19F3N2O4/c1-13-8-9-17-18(10-13)26-19(22(23,24)25)20(27-17)31-11-14-6-4-5-7-15(14)16(12-29-2)21(28)30-3/h4-10,12H,11H2,1-3H3/b16-12+
InChIKey	InChI	1.03	GJLNLJPTCNQCFH-FOWTUZBSSA-N
SMILES_CANONICAL	CACTVS	3.370	CO\C=C(\C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
SMILES	CACTVS	3.370	COC=C(C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3/C(=C\OC)/C(=O)OC)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.2	Cc1ccc2c(c1)nc(c(n2)OCc3ccccc3C(=COC)C(=O)OC)C(F)(F)F

222415

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