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- ChemComp-MLG: N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: MLG
NameName: N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl-N-prop-2-ynylamine
Synonyms: N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE

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Chemical information

Composition
Formula: C13H15Cl2NO / Number of atoms: 32 / Formula weight: 272.17 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MLG
History
Create componentOct 8, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Clc1cc(Cl)ccc1OCCCN(CC#C)C
CACTVS 3.341CN(CCCOc1ccc(Cl)cc1Cl)CC#C
OpenEye OEToolkits 1.5.0CN(CCCOc1ccc(cc1Cl)Cl)CC#C

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SMILES CANONICAL

CACTVS 3.341CN(CCCOc1ccc(Cl)cc1Cl)CC#C
OpenEye OEToolkits 1.5.0C[N@](CCCOc1ccc(cc1Cl)Cl)CC#C

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InChI

InChI 1.03InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

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InChIKey

InChI 1.03BTFHLQRNAMSNLC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[3-(2,4-dichlorophenoxy)propyl]-N-methylprop-2-yn-1-amine
OpenEye OEToolkits 1.5.0N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl-prop-2-yn-1-amine

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PDB entries

Showing all 3 items

PDB-1o5w:
The structure basis of specific recognitions for substrates and inhibitors of rat monoamine oxidase A

PDB-2bxr:
Human Monoamine Oxidase A in complex with Clorgyline, Crystal Form A

PDB-2bxs:
Human Monoamine Oxidase A in complex with Clorgyline, Crystal Form B

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