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- ChemComp-4QW: 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QW
NameName: 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine

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Chemical information

Composition
Formula: C14H14N4 / Number of atoms: 32 / Formula weight: 238.288 / Formal charge: 0
Others

4zr6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4QW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZR6
History
Create componentMay 13, 2015
Initial releaseMay 11, 2016
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 12.01C3N=C(c1cccnc1)C(=[C@H]c2n(C)cnc2)C3
CACTVS 3.385Cn1cncc1C=C2CCN=C2c3cccnc3
OpenEye OEToolkits 1.9.2Cn1cncc1C=C2CCN=C2c3cccnc3

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SMILES CANONICAL

CACTVS 3.385Cn1cncc1\C=C2/CCN=C2c3cccnc3
OpenEye OEToolkits 1.9.2Cn1cncc1/C=C/2\CCN=C2c3cccnc3

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InChI

InChI 1.03InChI=1S/C14H14N4/c1-18-10-16-9-13(18)7-11-4-6-17-14(11)12-3-2-5-15-8-12/h2-3,5,7-10H,4,6H2,1H3/b11-7+

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InChIKey

InChI 1.03JNBFHHNJEVTWBO-YRNVUSSQSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine
OpenEye OEToolkits 1.9.23-[(4E)-4-[(3-methylimidazol-4-yl)methylidene]-2,3-dihydropyrrol-5-yl]pyridine

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PDB entries

Showing all 1 items

PDB-4zr6:
Lymnaea Stagnalis Acetylcholine Binding Protein in Complex with 3-[(4E)-4-[(3-methylimidazol-4-yl)methylene]-2,3-dihydropyrrol-5-yl]pyridine

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