Chemical Components in the PDB

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B41 : Summary

Code

B41

One-letter code

X

Molecule name

(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine

Synonyms

3,4 methylenedioxy-n-methylamphetamine
MDMA
Ecstasy

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
OpenEye OEToolkits 1.5.0 (2S)-1-(1,3-benzodioxol-5-yl)-N-methyl-propan-2-amine

Formula

C11 H15 N O2

Formal charge

0

Molecular weight

193.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O1c2ccc(cc2OC1)CC(NC)C
SMILES CACTVS 3.341 CN[CH](C)Cc1ccc2OCOc2c1
SMILES OpenEye OEToolkits 1.5.0 CC(Cc1ccc2c(c1)OCO2)NC
Canonical SMILES CACTVS 3.341 CN[C@@H](C)Cc1ccc2OCOc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](Cc1ccc2c(c1)OCO2)NC

IUPAC InChI

InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1

IUPAC InChI key

SHXWCVYOXRDMCX-QMMMGPOBSA-N
B41

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

2009-03-18

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned