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

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Basic information

EntryDatabase: PDB chemical components / ID: NQT
NameName: 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one

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Chemical information

Composition
Formula: C22H26ClN7O2 / Number of atoms: 58 / Formula weight: 455.941 / Formal charge: 0
Others

6tok

Type: non-polymer / PDB classification: HETAIN / Three letter code: NQT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TOK
History
Create componentDec 11, 2019
Initial releaseApr 22, 2020
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 3.385CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C

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InChI

InChI 1.03InChI=1S/C22H26ClN7O2/c1-13-10-14(2)30(27-13)20-24-12-16(23)19(26-20)25-15-6-7-17-18(11-15)29(21(31)28(17)5)9-8-22(3,4)32/h6-7,10-12,32H,8-9H2,1-5H3,(H,24,25,26)

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InChIKey

InChI 1.03UQSUWLFWPLYJIQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tok:
Crystal structure of human BCL6 BTB domain in complex with compound 23d

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