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- ChemComp-WLH: 2-(4-METHYLPIPERAZIN-1-YL)-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: WLH
NameName: 2-(4-methylpiperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

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Chemical information

Composition
Formula: C13H20N4O / Number of atoms: 38 / Formula weight: 248.324 / Formal charge: 0
Others

5al4

Type: non-polymer / Three letter code: WLH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AL4
History
Create componentMar 6, 2015
Initial releaseJul 29, 2015
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 3.385CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2

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InChI

InChI 1.03InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18)

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InChIKey

InChI 1.03SQCWABLHLAOJBR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-5al4:
Crystal structure of TNKS2 in complex with 2-(4-methylpiperazin-1-yl)- 3,4,5,6,7,8-hexahydroquinazolin-4-one

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