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- ChemComp-RAS: (1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: RAS
NameName: (1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine / Synonyms: RASAGILINE, BOUND FORM
Commentmedication*YM

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Chemical information

Composition
Formula: C12H15N / Number of atoms: 28 / Formula weight: 173.254 / Formal charge: 0
Others

1s2q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RAS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1S2Q
History
Create componentJan 15, 2004
Modify descriptorJun 4, 2011
Other modificationFeb 14, 2012
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1cccc2c1CCC2NC/C=C
CACTVS 3.370C=CCN[CH]1CCc2ccccc12
OpenEye OEToolkits 1.7.6C=CCNC1CCc2c1cccc2

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SMILES CANONICAL

CACTVS 3.370C=CCN[C@@H]1CCc2ccccc12
OpenEye OEToolkits 1.7.6C=CCN[C@@H]1CCc2c1cccc2

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InChI

InChI 1.03InChI=1S/C12H15N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h2-6,12-13H,1,7-9H2/t12-/m1/s1

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InChIKey

InChI 1.03RPAZWTZFMPXUKS-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine
OpenEye OEToolkits 1.7.6(1R)-N-prop-2-enyl-2,3-dihydro-1H-inden-1-amine

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PDB entries

Showing all 3 items

PDB-1s2q:
Crystal structure of MAOB in complex with N-propargyl-1(R)-aminoindan (Rasagiline)

PDB-2bk4:
Human Monoamine Oxidase B: I199F mutant in complex with rasagiline

PDB-2xfq:
Rasagiline-inhibited human monoamine oxidase B in complex with 2-(2- benzofuranyl)-2-imidazoline

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