Chemical Components in the PDB

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IJW : Summary

Code

IJW

One-letter code

X

Molecule name

6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-cyclopropyl-3-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-N-[(3R)-oxolan-3-yl]pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.7 6-cyclopropyl-3-[(1-methyl-4-phenyl-4,5-dihydroimidazol-2-yl)methoxy]-~{N}-[(3~{S})-oxolan-3-yl]pyrazine-2-carboxamide

Formula

C23 H27 N5 O3

Formal charge

0

Molecular weight

421.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CCOC1)c1nc(cnc1OCC1=NC(CN1C)c1ccccc1)C1CC1
SMILES CACTVS 3.385 CN1C[CH](N=C1COc2ncc(nc2C(=O)N[CH]3CCOC3)C4CC4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CN1CC(N=C1COc2c(nc(cn2)C3CC3)C(=O)NC4CCOC4)c5ccccc5
Canonical SMILES CACTVS 3.385 CN1C[C@@H](N=C1COc2ncc(nc2C(=O)N[C@@H]3CCOC3)C4CC4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CC(N=C1COc2c(nc(cn2)C3CC3)C(=O)N[C@H]4CCOC4)c5ccccc5

IUPAC InChI

InChI=1S/C23H27N5O3/c1-28-12-19(15-5-3-2-4-6-15)26-20(28)14-31-23-21(22(29)25-17-9-10-30-13-17)27-18(11-24-23)16-7-8-16/h2-6,11,16-17,19H,7-10,12-14H2,1H3,(H,25,29)/t17?,19-/m1/s1

IUPAC InChI key

MLECUKPIXKDSAC-WHCXFUJUSA-N
IJW

wwPDB Information

Atom count

58 (31 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