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- ChemComp-BQQ: (2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: BQQ
NameName: (2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

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Chemical information

Composition
Formula: C15H18N6O2S / Number of atoms: 42 / Formula weight: 346.407 / Formal charge: 0
Others

6ept

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BQQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EPT
History
Create componentOct 12, 2017
Initial releaseOct 31, 2018
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 3.385CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cnc3)N

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1nc(NC(=O)[C@@H]2CNCCN2)sc1c3cncc(N)c3
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)[C@@H]2CNCCN2)c3cc(cnc3)N

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InChI

InChI 1.03InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m0/s1

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InChIKey

InChI 1.03CTUFUQNJXFRTNL-NSHDSACASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6ept:
The ATAD2 bromodomain in complex with compound 12

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