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- ChemComp-F0C: 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline -

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Basic information

EntryDatabase: PDB chemical components / ID: F0C
NameName: 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline

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Chemical information

Composition
Formula: C17H21NO / Number of atoms: 40 / Formula weight: 255.355 / Formal charge: 0
Others

6lql

Type: non-polymer / PDB classification: HETAIN / Three letter code: F0C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LQL
History
Create componentMar 2, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / CompTox / 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

CACTVS 3.385COc1ccc(CC2=NCCC3=C2CCCC3)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CC2=NCCC3=C2CCCC3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC2=NCCC3=C2CCCC3)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CC2=NCCC3=C2CCCC3

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InChI

InChI 1.03InChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3

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InChIKey

InChI 1.03IYZRINJHKVQAQC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lql:
Complex structure of CHAO with product from Erythrobacteraceae bacterium

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