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- ChemComp-JDL: 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: JDL
NameName: 6-fluoranyl-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: C11H12FN3 / Number of atoms: 27 / Formula weight: 205.231 / Formal charge: 0
Others

7eu5

Type: non-polymer / PDB classification: HETAIN / Three letter code: JDL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EU5
History
Create componentMay 21, 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 3.385CN1Cc2cc(F)cc3CCN(C1=N)c23
OpenEye OEToolkits 2.0.7CN1Cc2cc(cc3c2N(C1=N)CC3)F

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SMILES CANONICAL

CACTVS 3.385CN1Cc2cc(F)cc3CCN(C1=N)c23
OpenEye OEToolkits 2.0.7[H]/N=C\1/N(Cc2cc(cc3c2N1CC3)F)C

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InChI

InChI 1.03InChI=1S/C11H12FN3/c1-14-6-8-5-9(12)4-7-2-3-15(10(7)8)11(14)13/h4-5,13H,2-3,6H2,1H3/b13-11-

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InChIKey

InChI 1.03FHPIUPDPCMWKJY-QBFSEMIESA-N

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PDB entries

Showing all 1 items

PDB-7eu5:
Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000107

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