Chemical Components in the PDB

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IJT : Summary

Code

IJT

One-letter code

X

Molecule name

2-methyl-3-{[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}quinoxaline

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-3-{[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}quinoxaline
OpenEye OEToolkits 2.0.7 2-methyl-3-[(1-methyl-4-phenyl-4,5-dihydroimidazol-2-yl)methoxy]quinoxaline

Formula

C20 H20 N4 O

Formal charge

0

Molecular weight

332.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN1CC(N=C1COc1nc2ccccc2nc1C)c1ccccc1
SMILES CACTVS 3.385 CN1C[CH](N=C1COc2nc3ccccc3nc2C)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc2ccccc2n1)OCC3=NC(CN3C)c4ccccc4
Canonical SMILES CACTVS 3.385 CN1C[C@H](N=C1COc2nc3ccccc3nc2C)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(nc2ccccc2n1)OCC3=NC(CN3C)c4ccccc4

IUPAC InChI

InChI=1S/C20H20N4O/c1-14-20(23-17-11-7-6-10-16(17)21-14)25-13-19-22-18(12-24(19)2)15-8-4-3-5-9-15/h3-11,18H,12-13H2,1-2H3/t18-/m0/s1

IUPAC InChI key

PHLMYYFMVZEYAM-SFHVURJKSA-N
IJT

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-26

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned