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- ChemComp-U1W: 3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: U1W
NameName: 3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine

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Chemical information

Composition
Formula: C12H15N3 / Number of atoms: 30 / Formula weight: 201.268 / Formal charge: 0
Others

7ble

Type: non-polymer / PDB classification: HETAIN / Three letter code: U1W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BLE
History
Create componentJan 18, 2021
Initial releaseMar 17, 2021
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 3.385CCN1C(=N)N2CCCc3cccc1c23
OpenEye OEToolkits 2.0.7CCN1c2cccc3c2N(C1=N)CCC3

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SMILES CANONICAL

CACTVS 3.385CCN1C(=N)N2CCCc3cccc1c23
OpenEye OEToolkits 2.0.7[H]/N=C\1/N2CCCc3c2c(ccc3)N1CC

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InChI

InChI 1.03InChI=1S/C12H15N3/c1-2-14-10-7-3-5-9-6-4-8-15(11(9)10)12(14)13/h3,5,7,13H,2,4,6,8H2,1H3/b13-12+

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InChIKey

InChI 1.03PBCCOMRKDASFBZ-OUKQBFOZSA-N

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PDB entries

Showing all 1 items

PDB-7ble:
Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (3)

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