Chemical Components in the PDB

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B40 : Summary

Code

B40

One-letter code

X

Molecule name

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

Synonyms

Methamphetamine

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-N-methyl-1-phenylpropan-2-amine
OpenEye OEToolkits 1.5.0 (2S)-N-methyl-1-phenyl-propan-2-amine

Formula

C10 H15 N

Formal charge

0

Molecular weight

149.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N(C(Cc1ccccc1)C)C
SMILES CACTVS 3.341 CN[CH](C)Cc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 CC(Cc1ccccc1)NC
Canonical SMILES CACTVS 3.341 CN[C@@H](C)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](Cc1ccccc1)NC

IUPAC InChI

InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1

IUPAC InChI key

MYWUZJCMWCOHBA-VIFPVBQESA-N
B40

wwPDB Information

Atom count

26 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned