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- ChemComp-SAG: (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE] -

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Basic information

EntryDatabase: PDB chemical components / ID: SAG
NameName: (S)-(+)-2-[4-(fluorobenzyloxy-benzylamino)propionamide]
Synonyms: SAFINAMIDE
Commentmedication*YM

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Chemical information

Composition
Formula: C17H17FN2O2 / Number of atoms: 39 / Formula weight: 300.327 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: SAG / Ideal coordinates details: Corina
History
Create componentJul 12, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(N)C(/N=C/c2ccc(OCc1cccc(F)c1)cc2)C
CACTVS 3.341C[CH](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
OpenEye OEToolkits 1.5.0CC(C(=O)N)N=Cc1ccc(cc1)OCc2cccc(c2)F

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SMILES CANONICAL

CACTVS 3.341C[C@H](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N)/N=C/c1ccc(cc1)OCc2cccc(c2)F

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InChI

InChI 1.03InChI=1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1

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InChIKey

InChI 1.03RJJDIVMWGWHPFE-QDBSGRMGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(E)-N~2~-({4-[(3-fluorobenzyl)oxy]phenyl}methylidene)-L-alaninamide
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]propanamide

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PDB entries

Showing all 1 items

PDB-2v5z:
Structure of human MAO B in complex with the selective inhibitor safinamide

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