Chemical Components in the PDB

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1WE : Summary

Code

1WE

One-letter code

X

Molecule name

(2S)-1-phenylpropan-2-amine

Synonyms

Dextroamphetamine, D-amphetamine, Dexamphetamine, Dexedrine, Dextrostat

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-phenylpropan-2-amine
OpenEye OEToolkits 1.7.6 (2S)-1-phenylpropan-2-amine

Formula

C9 H13 N

Formal charge

0

Molecular weight

135.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(Cc1ccccc1)C
SMILES CACTVS 3.385 C[CH](N)Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CC(Cc1ccccc1)N
Canonical SMILES CACTVS 3.385 C[C@H](N)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](Cc1ccccc1)N

IUPAC InChI

InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1

IUPAC InChI key

KWTSXDURSIMDCE-QMMMGPOBSA-N
1WE

wwPDB Information

Atom count

23 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-05

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned