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- ChemComp-8Q3: 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzene... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8Q3
NameName: 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

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Chemical information

Composition
Formula: C16H15BrN2O4S / Number of atoms: 39 / Formula weight: 411.27 / Formal charge: 0
Others

5y8z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8Q3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y8Z
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)noc3cc2C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br)c(no2)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br)c(no2)C

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InChI

InChI 1.03InChI=1S/C16H15BrN2O4S/c1-9-6-15-12(10(2)18-23-15)8-13(9)19-24(20,21)16-7-11(17)4-5-14(16)22-3/h4-8,19H,1-3H3

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InChIKey

InChI 1.03RCOJVDOCGJOAAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5y8z:
Crystal Structure Analysis of the BRD4

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