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- ChemComp-TJ3: 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: TJ3
NameName: 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

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Chemical information

Composition
Formula: C17H15ClN6O / Number of atoms: 40 / Formula weight: 354.794 / Formal charge: 0
Others

5mwd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TJ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MWD
History
Create componentJan 18, 2017
Initial releaseOct 4, 2017
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc4NC(=O)Cc4c3)n2
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)CC(=O)N4)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc4NC(=O)Cc4c3)n2
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)CC(=O)N4)Cl)C

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InChI

InChI 1.03InChI=1S/C17H15ClN6O/c1-9-5-10(2)24(23-9)17-19-8-13(18)16(22-17)20-12-3-4-14-11(6-12)7-15(25)21-14/h3-6,8H,7H2,1-2H3,(H,21,25)(H,19,20,22)

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InChIKey

InChI 1.03UHUDVGHKSUEYOT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

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PDB entries

Showing all 1 items

PDB-5mwd:
Crystal structure of the BCL6 BTB-domain with compound 2

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