Chemical Components in the PDB

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548 : Summary

Code

548

One-letter code

X

Molecule name

6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline
OpenEye OEToolkits 1.7.2 6-chloranyl-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline

Formula

C19 H14 Cl F3 N4

Formal charge

0

Molecular weight

390.789 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)c(Cl)c4
SMILES CACTVS 3.370 Cc1cnccc1c2nc(C)c3n2c4cc(cc(Cl)c4nc3C)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.2 Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)Cl)C(F)(F)F)C
Canonical SMILES CACTVS 3.370 Cc1cnccc1c2nc(C)c3n2c4cc(cc(Cl)c4nc3C)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)Cl)C(F)(F)F)C

IUPAC InChI

InChI=1S/C19H14ClF3N4/c1-9-8-24-5-4-13(9)18-26-11(3)17-10(2)25-16-14(20)6-12(19(21,22)23)7-15(16)27(17)18/h4-8H,1-3H3

IUPAC InChI key

SCPJKGGAIWBYON-UHFFFAOYSA-N
548

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-11

Last modified at

2011-10-21

Status

Released

Obsoleted

Not Assigned