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- ChemComp-9H6: 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[ind... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9H6
NameName: 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one

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Chemical information

Composition
Formula: C21H24N4O2 / Number of atoms: 51 / Formula weight: 364.441 / Formal charge: 0
Others

5zqq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9H6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZQQ
History
Create componentApr 27, 2018
Initial releaseApr 3, 2019
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

ACDLabs 12.01C15(C(N(C)c2ccccc12)=O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
CACTVS 3.385CN1C(=O)C2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5ccccc15
OpenEye OEToolkits 2.0.6CN1c2ccccc2C3(C1=O)CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)C2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5ccccc15
OpenEye OEToolkits 2.0.6CN1c2ccccc2C3(C1=O)CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4

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InChI

InChI 1.03InChI=1S/C21H24N4O2/c1-24-17-9-5-3-7-15(17)21(19(24)27)10-12-25(13-11-21)20-22-16-8-4-2-6-14(16)18(26)23-20/h3,5,7,9H,2,4,6,8,10-13H2,1H3,(H,22,23,26)

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InChIKey

InChI 1.03QGWDNAJCJCGIMZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one
OpenEye OEToolkits 2.0.61-methyl-1'-(4-oxidanylidene-5,6,7,8-tetrahydro-3~{H}-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one

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PDB entries

Showing all 1 items

PDB-5zqq:
Tankyrase-2 in complex with compound 52

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