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- ChemComp-O53: (2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: O53
NameName: (2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C16H17N3O / Number of atoms: 37 / Formula weight: 267.326 / Formal charge: 0
Others

5al2

Type: non-polymer / PDB classification: HETAIN / Three letter code: O53 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AL2
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 3.385CC(C)c1ccc(cc1)[CH]2NC(=O)c3cccnc3N2
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)C2Nc3c(cccn3)C(=O)N2

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C16H17N3O/c1-10(2)11-5-7-12(8-6-11)14-18-15-13(16(20)19-14)4-3-9-17-15/h3-10,14H,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1

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InChIKey

InChI 1.03UWKUUJNROWNYPA-AWEZNQCLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5al2:
Crystal structure of TNKS2 in complex with 2-(4-(propan-2-yl)phenyl)- 1H,2H,3H,4H-pyrido(2,3-d)pyrimidin-4-one

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