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38C

Summary
Name:3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C18 H14 F3 N3 O3
Formal charge:0
Formula weight:377.317 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
OpenEye OEToolkits1.9.23-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)cc3
InChIInChI1.03InChI=1S/C18H14F3N3O3/c1-27-12-5-2-10(3-6-12)9-22-16-15(17(25)26)23-13-7-4-11(18(19,20)21)8-14(13)24-16/h2-8H,9H2,1H3,(H,22,24)(H,25,26)
InChIKeyInChI1.03JWXHIZDIJHFSIP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1
SMILESCACTVS3.385COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1
SMILES_CANONICALOpenEye OEToolkits1.9.2COc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O
SMILESOpenEye OEToolkits1.9.2COc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O

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PDB entries from 2024-07-10

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