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- ChemComp-4CR: (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[(1E)-PROP-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4CR
NameName: (1R)-4-({[ethyl(methyl)amino]carbonyl}oxy)-N-methyl-N-[(1E)-prop-2-en-1-ylidene]indan-1-aminium

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Chemical information

Composition
Formula: C17H23N2O2 / Number of atoms: 44 / Formula weight: 287.377 / Formal charge: 1
Others

2c65

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4CR / Model coordinates PDB-ID: 2C65
History
Create componentNov 7, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(Oc1cccc2c1CCC2[N+](=C\C=C)\C)N(CC)C
CACTVS 3.341CCN(C)C(=O)Oc1cccc2[CH](CCc12)[N+](C)=CC=C
OpenEye OEToolkits 1.5.0CCN(C)C(=O)Oc1cccc2c1CCC2[N+](=CC=C)C

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SMILES CANONICAL

CACTVS 3.341CCN(C)C(=O)Oc1cccc2[C@@H](CCc12)\[N+](C)=C\C=C
OpenEye OEToolkits 1.5.0CCN(C)C(=O)Oc1cccc2c1CC[C@H]2/[N+](=C/C=C)/C

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InChI

InChI 1.03InChI=1S/C17H23N2O2/c1-5-12-19(4)15-11-10-14-13(15)8-7-9-16(14)21-17(20)18(3)6-2/h5,7-9,12,15H,1,6,10-11H2,2-4H3/q+1/b19-12+/t15-/m1/s1

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InChIKey

InChI 1.03OETCNLZUDQXQBD-IYSPOMMRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-4-{[ethyl(methyl)carbamoyl]oxy}-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium
OpenEye OEToolkits 1.5.0(E)-[(1R)-4-(ethyl-methyl-carbamoyl)oxy-2,3-dihydro-1H-inden-1-yl]-methyl-prop-2-enylidene-azanium

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PDB entries

Showing all 1 items

PDB-2c65:
MAO inhibition by rasagiline analogues

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