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- ChemComp-AH6: 6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: AH6
NameName: 6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

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Chemical information

Composition
Formula: C13H17NO3 / Number of atoms: 34 / Formula weight: 235.279 / Formal charge: 0
Others

6imi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AH6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IMI
History
Create componentNov 1, 2018
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c2c1CN(CCc1cc(c2OC)OCC)C=O
CACTVS 3.385CCOc1cc2CCN(Cc2cc1OC)C=O
OpenEye OEToolkits 2.0.6CCOc1cc2c(cc1OC)CN(CC2)C=O

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SMILES CANONICAL

CACTVS 3.385CCOc1cc2CCN(Cc2cc1OC)C=O
OpenEye OEToolkits 2.0.6CCOc1cc2c(cc1OC)CN(CC2)C=O

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InChI

InChI 1.03InChI=1S/C13H17NO3/c1-3-17-13-6-10-4-5-14(9-15)8-11(10)7-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3

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InChIKey

InChI 1.03ARDPDBIUWVOVEW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
OpenEye OEToolkits 2.0.66-ethoxy-7-methoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde

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PDB entries

Showing all 1 items

PDB-6imi:
Crystal structure of PDE4D complexed with a novel inhibitor

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