Chemical Components in the PDB

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RAU : Summary

Code

RAU

One-letter code

X

Molecule name

RASAGILINE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

Formula

C12 H13 N

Formal charge

0

Molecular weight

171.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C#CCN[CH]1CCc2ccccc12
SMILES OpenEye OEToolkits 1.7.6 C#CCNC1CCc2c1cccc2
Canonical SMILES CACTVS 3.385 C#CCN[C@@H]1CCc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 C#CCN[C@@H]1CCc2c1cccc2

IUPAC InChI

InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1

IUPAC InChI key

RUOKEQAAGRXIBM-GFCCVEGCSA-N
RAU

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-23

Last modified at

2017-05-26

Status

Released

Obsoleted

Not Assigned