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- ChemComp-MA0: (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: MA0
NameName: (1R)-6-hydroxy-N-methyl-N-[(1Z)-prop-2-en-1-ylidene]indan-1-aminium

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Chemical information

Composition
Formula: C13H16NO / Number of atoms: 31 / Formula weight: 202.272 / Formal charge: 1
Others

2c64

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MA0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2C64
History
Create componentNov 7, 2005
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / 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 10.04Oc1ccc2c(c1)C([N+](=C\C=C)\C)CC2
CACTVS 3.385C[N+](=CC=C)[CH]1CCc2ccc(O)cc12
OpenEye OEToolkits 1.7.5C[N+](=CC=C)C1CCc2c1cc(cc2)O

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SMILES CANONICAL

CACTVS 3.385C[N+](=C/C=C)\[C@@H]1CCc2ccc(O)cc12
OpenEye OEToolkits 1.7.5C/[N+](=C\C=C)/[C@@H]1CCc2c1cc(cc2)O

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InChI

InChI 1.03InChI=1S/C13H15NO/c1-3-8-14(2)13-7-5-10-4-6-11(15)9-12(10)13/h3-4,6,8-9,13H,1,5,7H2,2H3/p+1/b14-8+/t13-/m1/s1

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InChIKey

InChI 1.03ORDHHPNCLHHGNQ-SJWLEHQBSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-6-hydroxy-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium
OpenEye OEToolkits 1.5.0(E)-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-methyl-prop-2-enylidene-azanium

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PDB entries

Showing all 1 items

PDB-2c64:
MAO inhibition by rasagiline analogues

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