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- ChemComp-ZY7: (3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRAHYDRO-2,3'... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZY7
NameName: (3E)-3-[(2,4-dimethoxyphenyl)methylidene]-3,4,5,6-tetrahydro-2,3'-bipyridine
Commentagonist*YM

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Chemical information

Composition
Formula: C19H20N2O2 / Number of atoms: 43 / Formula weight: 308.374 / Formal charge: 0
Others

2wnj

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZY7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WNJ
History
Create componentJul 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / DrugBank / Nikkaji / 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(c1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3)C
CACTVS 3.352COc1ccc(C=C2CCCN=C2c3cccnc3)c(OC)c1
OpenEye OEToolkits 1.6.1COc1ccc(c(c1)OC)C=C2CCCN=C2c3cccnc3

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SMILES CANONICAL

CACTVS 3.352COc1ccc(\C=C2/CCCN=C2c3cccnc3)c(OC)c1
OpenEye OEToolkits 1.6.1COc1ccc(c(c1)OC)\C=C\2/CCCN=C2c3cccnc3

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InChI

InChI 1.03InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+

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InChIKey

InChI 1.03RPYWXZCFYPVCNQ-RVDMUPIBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-3,4,5,6-tetrahydro-2,3'-bipyridine
OpenEye OEToolkits 1.6.13-[(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-5,6-dihydro-4H-pyridin-2-yl]pyridine

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PDB entries

Showing all 1 items

PDB-2wnj:
CRYSTAL STRUCTURE OF APLYSIA ACHBP IN COMPLEX WITH DMXBA

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