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- ChemComp-BOH: (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: BOH
NameName: (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide

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Chemical information

Composition
Formula: C14H15N3O3S / Number of atoms: 36 / Formula weight: 305.352 / Formal charge: 0
Others

6epj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BOH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EPJ
History
Create componentOct 11, 2017
Initial releaseOct 31, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385C[CH](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1nc(c(s1)c2cccc(c2)O)C(=O)C)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6C[C@H](C(=O)Nc1nc(c(s1)c2cccc(c2)O)C(=O)C)N

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InChI

InChI 1.03InChI=1S/C14H15N3O3S/c1-7(15)13(20)17-14-16-11(8(2)18)12(21-14)9-4-3-5-10(19)6-9/h3-7,19H,15H2,1-2H3,(H,16,17,20)/t7-/m1/s1

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InChIKey

InChI 1.03GDTJBYZKZGXLNU-SSDOTTSWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide

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PDB entries

Showing all 1 items

PDB-6epj:
The ATAD2 bromodomain in complex with compound 6

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