Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

540 : Summary

Code

540

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H17 F N4 O

Formal charge

0

Molecular weight

336.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)c(OC)c4
SMILES CACTVS 3.370 COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc4C
SMILES OpenEye OEToolkits 1.7.2 Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)OC)F)C
Canonical SMILES CACTVS 3.370 COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc4C
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)OC)F)C

IUPAC InChI

InChI=1S/C19H17FN4O/c1-10-9-21-6-5-14(10)19-23-12(3)18-11(2)22-17-15(24(18)19)7-13(20)8-16(17)25-4/h5-9H,1-4H3

IUPAC InChI key

JGRMMBRYUDVUAI-UHFFFAOYSA-N
540

wwPDB Information

Atom count

42 (25 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