Chemical Components in the PDB

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F41 : Summary

Code

F41

One-letter code

X

Molecule name

N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
OpenEye OEToolkits 1.7.0 N-(1,3-benzodioxol-5-yl)-2-piperidin-1-yl-ethanamide

Formula

C14 H18 N2 O3

Formal charge

0

Molecular weight

262.304 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc2OCOc2c1)CN3CCCCC3
SMILES CACTVS 3.370 O=C(CN1CCCCC1)Nc2ccc3OCOc3c2
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1NC(=O)CN3CCCCC3)OCO2
Canonical SMILES CACTVS 3.370 O=C(CN1CCCCC1)Nc2ccc3OCOc3c2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1NC(=O)CN3CCCCC3)OCO2

IUPAC InChI

InChI=1S/C14H18N2O3/c17-14(9-16-6-2-1-3-7-16)15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,1-3,6-7,9-10H2,(H,15,17)

IUPAC InChI key

KUAQEDPYOBHGFT-UHFFFAOYSA-N
F41

wwPDB Information

Atom count

37 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-15

Last modified at

2011-10-21

Status

Released

Obsoleted

Not Assigned