Chemical Components in the PDB

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224 : Summary

Code

224

One-letter code

X

Molecule name

1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE

Synonyms

2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL]-1,3-DIOXOLANE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole
OpenEye OEToolkits 1.5.0 1-[[2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

Formula

C15 H17 Cl N2 O2

Formal charge

0

Molecular weight

292.761 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)CCC2(OCCO2)Cn3ccnc3
SMILES CACTVS 3.341 Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC2(OCCO2)Cn3ccnc3)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC2(OCCO2)Cn3ccnc3)Cl

IUPAC InChI

InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2

IUPAC InChI key

NPIOYRIZNLPLDH-UHFFFAOYSA-N
224

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-09-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned