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- ChemComp-GN5: 2-(4-TERT-BUTYLPHENYL)-1H,2H,3H,4H-PYRIDO(2,3-D)PYRIMIDIN-4-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: GN5
NameName: 2-(4-tert-butylphenyl)-1H,2H,3H,4H-pyrido(2,3-D)pyrimidin-4-one

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Chemical information

Composition
Formula: C17H19N3O / Number of atoms: 40 / Formula weight: 281.352 / Formal charge: 0
Others

5al1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GN5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AL1
History
Create componentMar 6, 2015
Initial releaseJul 29, 2015
External linksUniChem / ChemSpider / 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 3.385CC(C)(C)c1ccc(cc1)[CH]2NC(=O)c3cccnc3N2
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)C2Nc3c(cccn3)C(=O)N2

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(cc1)[C@@H]2NC(=O)c3cccnc3N2
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2

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InChI

InChI 1.03InChI=1S/C17H19N3O/c1-17(2,3)12-8-6-11(7-9-12)14-19-15-13(16(21)20-14)5-4-10-18-15/h4-10,14H,1-3H3,(H,18,19)(H,20,21)/t14-/m0/s1

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InChIKey

InChI 1.03CFBOGZARBYDHCN-AWEZNQCLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S)-2-(4-tert-butylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-5al1:
Crystal structure of TNKS2 in complex with 2-(4-tert-butylphenyl)-1H, 2H,3H,4H-pyrido(2,3-d)pyrimidin-4-one

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