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- ChemComp-JCU: 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trie... -

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Basic information

EntryDatabase: PDB chemical components / ID: JCU
NameName: 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine

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Chemical information

Composition
Formula: C11H13N3 / Number of atoms: 27 / Formula weight: 187.241 / Formal charge: 0
Others

7et7

Type: non-polymer / PDB classification: HETAIN / Three letter code: JCU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ET7
History
Create componentMay 19, 2021
Initial releaseMay 18, 2022
External linksUniChem / ChemSpider / 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 3.385CN1Cc2cccc3CCN(C1=N)c23
OpenEye OEToolkits 2.0.7CN1Cc2cccc3c2N(C1=N)CC3

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SMILES CANONICAL

CACTVS 3.385CN1Cc2cccc3CCN(C1=N)c23
OpenEye OEToolkits 2.0.7[H]/N=C\1/N(Cc2cccc3c2N1CC3)C

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InChI

InChI 1.03InChI=1S/C11H13N3/c1-13-7-9-4-2-3-8-5-6-14(10(8)9)11(13)12/h2-4,12H,5-7H2,1H3/b12-11-

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InChIKey

InChI 1.03QHQIGFVXRSNTKN-QXMHVHEDSA-N

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PDB entries

Showing all 1 items

PDB-7et7:
Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000028

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