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- ChemComp-NQQ: 2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQQ
NameName: 2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C19H20ClN5O2 / Number of atoms: 47 / Formula weight: 385.847 / Formal charge: 0
Others

6toj

Type: non-polymer / PDB classification: HETAIN / Three letter code: NQQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TOJ
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(Nc3ccnc(Cl)c3C#N)ccc12
OpenEye OEToolkits 2.0.7CC(C)(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc12
OpenEye OEToolkits 2.0.7CC(C)(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O

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InChI

InChI 1.03InChI=1S/C19H20ClN5O2/c1-19(2,27)7-9-25-16-10-12(4-5-15(16)24(3)18(25)26)23-14-6-8-22-17(20)13(14)11-21/h4-6,8,10,27H,7,9H2,1-3H3,(H,22,23)

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InChIKey

InChI 1.03MSNMXJGUICGVME-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6toj:
Crystal structure of human BCL6 BTB domain in complex with compound 17a

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