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- ChemComp-BQK: (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BQK
NameName: (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

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Chemical information

Composition
Formula: C16H18N4O4S / Number of atoms: 43 / Formula weight: 362.404 / Formal charge: 0
Others

6eps

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BQK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EPS
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)sc1c3cc(O)cc(O)c3
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cc(c3)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cc(O)cc(O)c3
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc(cc(c3)O)O

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InChI

InChI 1.03InChI=1S/C16H18N4O4S/c1-8(21)13-14(9-4-10(22)6-11(23)5-9)25-16(19-13)20-15(24)12-7-17-2-3-18-12/h4-6,12,17-18,22-23H,2-3,7H2,1H3,(H,19,20,24)/t12-/m1/s1

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InChIKey

InChI 1.03XEVZKKXMSLWLTA-GFCCVEGCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6eps:
The ATAD2 bromodomain in complex with compound UZH-DQ41

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