Chemical Components in the PDB

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WOA : Summary

Code

WOA

One-letter code

X

Molecule name

(3S)-3-(methylamino)-1-phenylpiperidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(methylamino)-1-phenylpiperidin-2-one
OpenEye OEToolkits 2.0.7 (3~{S})-3-(methylamino)-1-phenyl-piperidin-2-one

Formula

C12 H16 N2 O

Formal charge

0

Molecular weight

204.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(N1CCCC(NC)C1=O)ccccc2
SMILES CACTVS 3.385 CN[CH]1CCCN(C1=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CNC1CCCN(C1=O)c2ccccc2
Canonical SMILES CACTVS 3.385 CN[C@H]1CCCN(C1=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN[C@H]1CCCN(C1=O)c2ccccc2

IUPAC InChI

InChI=1S/C12H16N2O/c1-13-11-8-5-9-14(12(11)15)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-/m0/s1

IUPAC InChI key

PVGKKAFLCYRCCI-NSHDSACASA-N
WOA

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned