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- ChemComp-IA7: 5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: IA7
NameName: 5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile

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Chemical information

Composition
Formula: C15H15N7S / Number of atoms: 38 / Formula weight: 325.392 / Formal charge: 0
Others

4ufz

Type: non-polymer / PDB classification: HETAIN / Three letter code: IA7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UFZ
History
Create componentMar 20, 2015
Initial releaseOct 28, 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)(C)c1nc2nc(N)c(C#N)c(N)c2c(n1)c3sccn3
OpenEye OEToolkits 1.7.6CC(C)(C)c1nc(c2c(c(c(nc2n1)N)C#N)N)c3nccs3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1nc2nc(N)c(C#N)c(N)c2c(n1)c3sccn3
OpenEye OEToolkits 1.7.6CC(C)(C)c1nc(c2c(c(c(nc2n1)N)C#N)N)c3nccs3

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InChI

InChI 1.03InChI=1S/C15H15N7S/c1-15(2,3)14-20-10(13-19-4-5-23-13)8-9(17)7(6-16)11(18)21-12(8)22-14/h4-5H,1-3H3,(H4,17,18,20,21,22)

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InChIKey

InChI 1.03VDKRFQKJPXSMOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.65,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile

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PDB entries

Showing all 1 items

PDB-4ufz:
Synthesis of Novel NAD Dependant DNA Ligase Inhibitors via Negishi Cross-Coupling: Development of SAR and Resistance Studies

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