Chemical Components in the PDB

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41N : Summary

Code

41N

One-letter code

X

Molecule name

1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
OpenEye OEToolkits 1.9.2 1-[4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl]ethanone

Formula

C20 H20 N2 O4

Formal charge

0

Molecular weight

352.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(cc1)N4CCN(C(=O)c2ccc3OCOc3c2)CC4)C
SMILES CACTVS 3.385 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4OCOc4c3
SMILES OpenEye OEToolkits 1.9.2 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4
Canonical SMILES CACTVS 3.385 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4OCOc4c3
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4

IUPAC InChI

InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3

IUPAC InChI key

DMJGPASMZSNEAZ-UHFFFAOYSA-N
41N

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-13

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned