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- ChemComp-ZY5: 4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: ZY5
NameName: 4-[(E)-5,6-dihydro-2,3'-bipyridin-3(4H)-ylidenemethyl]-3-methoxyphenol

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Chemical information

Composition
Formula: C18H18N2O2 / Number of atoms: 40 / Formula weight: 294.348 / Formal charge: 0
Others

2wn9

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZY5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WN9
History
Create componentJul 7, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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 10.04Oc1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3
CACTVS 3.352COc1cc(O)ccc1C=C2CCCN=C2c3cccnc3
OpenEye OEToolkits 1.6.1COc1cc(ccc1C=C2CCCN=C2c3cccnc3)O

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SMILES CANONICAL

CACTVS 3.352COc1cc(O)ccc1\C=C2/CCCN=C2c3cccnc3
OpenEye OEToolkits 1.6.1COc1cc(ccc1\C=C\2/CCCN=C2c3cccnc3)O

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InChI

InChI 1.03InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+

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InChIKey

InChI 1.03KXAAIPFSUGPVMQ-GXDHUFHOSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(E)-5,6-dihydro-2,3'-bipyridin-3(4H)-ylidenemethyl]-3-methoxyphenol
OpenEye OEToolkits 1.6.13-methoxy-4-[(E)-(2-pyridin-3-yl-5,6-dihydro-4H-pyridin-3-ylidene)methyl]phenol

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PDB entries

Showing all 1 items

PDB-2wn9:
Crystal structure of Aplysia ACHBP in complex with 4-0H-DMXBA

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