Chemical Components in the PDB

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3VW : Summary

Code

3VW

One-letter code

X

Molecule name

phenyl(piperidin-4-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 phenyl(piperidin-4-yl)methanone
OpenEye OEToolkits 1.9.2 phenyl(piperidin-4-yl)methanone

Formula

C12 H15 N O

Formal charge

0

Molecular weight

189.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccccc1)C2CCNCC2
SMILES CACTVS 3.385 O=C(C1CCNCC1)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(=O)C2CCNCC2
Canonical SMILES CACTVS 3.385 O=C(C1CCNCC1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(=O)C2CCNCC2

IUPAC InChI

InChI=1S/C12H15NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-5,11,13H,6-9H2

IUPAC InChI key

DDRCHUGHUHZNKZ-UHFFFAOYSA-N
3VW

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-20

Last modified at

2015-07-02

Status

Released

Obsoleted

Not Assigned