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- ChemComp-RG2: 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carbox... -

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Basic information

EntryDatabase: PDB chemical components / ID: RG2
NameName: 3-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid

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Chemical information

Composition
Formula: C17H11ClF3N3O2 / Number of atoms: 37 / Formula weight: 381.736 / Formal charge: 0
Others

4p8p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RG2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P8P
History
Create componentApr 4, 2014
Modify descriptorSep 5, 2014
Initial releaseDec 10, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1nc2ccc(cc2nc1NCc3ccc(Cl)cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)Cl

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03JMDVDONAIBYSLS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(4-chlorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
OpenEye OEToolkits 1.9.23-[(4-chlorophenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4p8p:
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127

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