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- ChemComp-86Q: 5,6-Dihydro-benzo[H]cinnolin-3-ylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 86Q
NameName: 5,6-Dihydro-benzo[H]cinnolin-3-ylamine

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Chemical information

Composition
Formula: C12H11N3 / Number of atoms: 26 / Formula weight: 197.236 / Formal charge: 0
Others

1p4f

DRG

Type: non-polymer / PDB classification: HETAIN / Three letter code: 86Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1P4F / Replaces: DRG
History
Create componentSep 8, 2021
Initial releaseSep 15, 2021
Other modificationOct 22, 2021
External linksUniChem / ChemSpider / CompTox / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385Nc1cc2CCc3ccccc3c2nn1
OpenEye OEToolkits 2.0.7c1ccc-2c(c1)CCc3c2nnc(c3)N

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SMILES CANONICAL

CACTVS 3.385Nc1cc2CCc3ccccc3c2nn1
OpenEye OEToolkits 2.0.7c1ccc-2c(c1)CCc3c2nnc(c3)N

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InChI

InChI 1.03InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)

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InChIKey

InChI 1.03QKVREUJWFZJEJK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-1p4f:
DEATH ASSOCIATED PROTEIN KINASE CATALYTIC DOMAIN WITH BOUND INHIBITOR FRAGMENT

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