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- ChemComp-U72: 2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine -

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Basic information

EntryDatabase: PDB chemical components / ID: U72
NameName: 2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine
Synonyms: 3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-imine

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Chemical information

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

7nbq

Type: non-polymer / PDB classification: HETAIN / Three letter code: U72 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NBQ
History
Create componentJan 27, 2021
Modify synonymsJan 28, 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 3.385CN1Cc2cccc3CCCN(C1=N)c23
OpenEye OEToolkits 2.0.7CN1Cc2cccc3c2N(C1=N)CCC3

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SMILES CANONICAL

CACTVS 3.385CN1Cc2cccc3CCCN(C1=N)c23
OpenEye OEToolkits 2.0.7[H]/N=C/1\N(Cc2cccc3c2N1CCC3)C

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InChI

InChI 1.03InChI=1S/C12H15N3/c1-14-8-10-5-2-4-9-6-3-7-15(11(9)10)12(14)13/h2,4-5,13H,3,6-8H2,1H3/b13-12+

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InChIKey

InChI 1.03STPBYFBWXRKLRN-OUKQBFOZSA-N

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PDB entries

Showing all 1 items

PDB-7nbq:
Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with the tricyclic inhibitor (4)

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