Chemical Components in the PDB

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RG2 : Summary

Code

RG2

One-letter code

X

Molecule name

3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
OpenEye OEToolkits 1.9.2 3-[(4-chlorophenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid

Formula

C17 H11 Cl F3 N3 O2

Formal charge

0

Molecular weight

381.736 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(Cl)cc3
SMILES CACTVS 3.385 OC(=O)c1nc2ccc(cc2nc1NCc3ccc(Cl)cc3)C(F)(F)F
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1nc2ccc(cc2nc1NCc3ccc(Cl)cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)Cl

IUPAC InChI

InChI=1S/C17H11ClF3N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)

IUPAC InChI key

JMDVDONAIBYSLS-UHFFFAOYSA-N
RG2

wwPDB Information

Atom count

37 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-04

Last modified at

2014-12-05

Status

Released

Obsoleted

Not Assigned