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- ChemComp-AYM: 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: AYM
NameName: 3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]acrylamide

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Chemical information

Composition
Formula: C19H20N4O / Number of atoms: 44 / Formula weight: 320.388 / Formal charge: 0
Others

1lxc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AYM / Model coordinates PDB-ID: 1LXC
History
Create componentJun 25, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / 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 10.04O=C(\C=C\c1ccc(nc1)N)N(C)Cc3cc2ccccc2n3C
CACTVS 3.341CN(Cc1cc2ccccc2n1C)C(=O)C=Cc3ccc(N)nc3
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1CN(C)C(=O)C=Cc3ccc(nc3)N

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SMILES CANONICAL

CACTVS 3.341CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c3ccc(N)nc3
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1CN(C)C(=O)\C=C\c3ccc(nc3)N

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InChI

InChI 1.03InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+

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InChIKey

InChI 1.03AKFPMLBVLWZSQX-CSKARUKUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]prop-2-enamide
OpenEye OEToolkits 1.5.0(E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-1lxc:
Crystal Structure of E. Coli Enoyl Reductase-NAD+ with a Bound Acrylamide Inhibitor

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