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- ChemComp-YLG: (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: YLG
NameName: (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline

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Chemical information

Composition
Formula: C10H13N / Number of atoms: 24 / Formula weight: 147.217 / Formal charge: 0
Others

5a9t

Type: non-polymer / PDB classification: HETAIN / Three letter code: YLG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A9T
History
Create componentJul 22, 2015
Initial releaseJun 1, 2016
External linksUniChem / ChemSpider / Brenda / 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 3.385C[CH]1NCCc2ccccc12
OpenEye OEToolkits 1.7.6CC1c2ccccc2CCN1

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SMILES CANONICAL

CACTVS 3.385C[C@H]1NCCc2ccccc12
OpenEye OEToolkits 1.7.6C[C@@H]1c2ccccc2CCN1

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InChI

InChI 1.03InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3/t8-/m1/s1

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InChIKey

InChI 1.03QPILYVQSKNWRDD-MRVPVSSYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline

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PDB entries

Showing all 2 items

PDB-5a9t:
Imine Reductase from Amycolatopsis orientalis in complex with (R)- Methyltetrahydroisoquinoline

PDB-5fwn:
Imine Reductase from Amycolatopsis orientalis. Closed form in in complex with (R)- Methyltetrahydroisoquinoline

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