Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

546 : Summary

Code

546

One-letter code

X

Molecule name

2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine

Formula

C18 H17 N5 O

Formal charge

0

Molecular weight

319.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(nc(OC)cc1)n4c(c2C)c(nc4c3c(ccnc3)C)C
SMILES CACTVS 3.370 COc1ccc2nc(C)c3n(c2n1)c(nc3C)c4cnccc4C
SMILES OpenEye OEToolkits 1.7.2 Cc1ccncc1c2nc(c3n2c4c(ccc(n4)OC)nc3C)C
Canonical SMILES CACTVS 3.370 COc1ccc2nc(C)c3n(c2n1)c(nc3C)c4cnccc4C
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccncc1c2nc(c3n2c4c(ccc(n4)OC)nc3C)C

IUPAC InChI

InChI=1S/C18H17N5O/c1-10-7-8-19-9-13(10)17-21-12(3)16-11(2)20-14-5-6-15(24-4)22-18(14)23(16)17/h5-9H,1-4H3

IUPAC InChI key

VAYNYSLGOOSRMO-UHFFFAOYSA-N
546

wwPDB Information

Atom count

41 (24 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