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- ChemComp-3AC: (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3AC
NameName: (2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}acrylonitrile

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Chemical information

Composition
Formula: C17H15IN2O2 / Number of atoms: 37 / Formula weight: 406.218 / Formal charge: 0
Others

2b5j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3AC / Model coordinates PDB-ID: 2B5J
History
Create componentSep 30, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04IC2=C(Oc1cc(\C=C\C#N)ccc1)C(=C(NC2=O)C)CC
CACTVS 3.341CCC1=C(C)NC(=O)C(=C1Oc2cccc(C=CC#N)c2)I
OpenEye OEToolkits 1.5.0CCC1=C(NC(=O)C(=C1Oc2cccc(c2)C=CC#N)I)C

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SMILES CANONICAL

CACTVS 3.341CCC1=C(C)NC(=O)C(=C1Oc2cccc(\C=C\C#N)c2)I
OpenEye OEToolkits 1.5.0CCC1=C(NC(=O)C(=C1Oc2cccc(c2)C=CC#N)I)C

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InChI

InChI 1.03InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+

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InChIKey

InChI 1.03XMFUXIRAVPMVRS-FNORWQNLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}prop-2-enenitrile
OpenEye OEToolkits 1.5.03-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl]prop-2-enenitrile

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PDB entries

Showing all 1 items

PDB-2b5j:
Crystal structure of HIV-1 reverse transcriptase (RT) in complex with JANSSEN-R165481

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