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- ChemComp-JL9: 2-(4-((pyridin-4-yl)methyl)piperazin-1-yl)-3,4,5,6,7,8-hexahydroq... -

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Basic information

EntryDatabase: PDB chemical components / ID: JL9
NameName: 2-(4-((pyridin-4-yl)methyl)piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

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Chemical information

Composition
Formula: C18H23N5O / Number of atoms: 47 / Formula weight: 325.408 / Formal charge: 0
Others

5al5

Type: non-polymer / PDB classification: HETAIN / Three letter code: JL9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AL5
History
Create componentMar 6, 2015
Initial releaseJul 29, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 3.385O=C1NC(=NC2=C1CCCC2)N3CCN(CC3)Cc4ccncc4
OpenEye OEToolkits 1.7.6c1cnccc1CN2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=NC2=C1CCCC2)N3CCN(CC3)Cc4ccncc4
OpenEye OEToolkits 1.7.6c1cnccc1CN2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3

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InChI

InChI 1.03InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)

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InChIKey

InChI 1.03NZSKSXWSNJEOQY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-5al5:
Crystal structure of TNKS2 in complex with 2-(4-((pyridin-4-yl)methyl) piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

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