Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

R58

Summary
Name:3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Formula:C19 H16 F3 N3 O3
Formal charge:0
Formula weight:391.344 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OCC)cc3
InChIInChI1.03InChI=1S/C19H16F3N3O3/c1-2-28-13-6-3-11(4-7-13)10-23-17-16(18(26)27)24-14-8-5-12(19(20,21)22)9-15(14)25-17/h3-9H,2,10H2,1H3,(H,23,25)(H,26,27)
InChIKeyInChI1.03GGCSQMNZKHRBJW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1
SMILESCACTVS3.385CCOc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1
SMILES_CANONICALOpenEye OEToolkits1.9.2CCOc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O
SMILESOpenEye OEToolkits1.9.2CCOc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O

223166

PDB entries from 2024-07-31

PDB statisticsPDBj update infoContact PDBjnumon