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- ChemComp-8PU: 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8PU
NameName: 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C15H13BrN2O5S / Number of atoms: 37 / Formula weight: 413.243 / Formal charge: 0
Others

5y8w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8PU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y8W
History
Create componentAug 24, 2017
Initial releaseJun 13, 2018
External linksUniChem / ChemSpider / 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 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br

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InChI

InChI 1.03InChI=1S/C15H13BrN2O5S/c1-8-10-6-11(12(19)7-14(10)23-17-8)18-24(20,21)15-5-9(16)3-4-13(15)22-2/h3-7,18-19H,1-2H3

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InChIKey

InChI 1.03DNDCWZOTYLDTCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-bromanyl-2-methoxy-~{N}-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5y8w:
Crystal Structure Analysis of the BRD4

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