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- ChemComp-8QC: 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5... -

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Basic information

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

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Chemical information

Composition
Formula: C16H16BrN3O4S / Number of atoms: 41 / Formula weight: 426.285 / Formal charge: 0
Others

5y94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8QC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y94
History
Create componentAug 24, 2017
Initial releaseJun 13, 2018
External linksUniChem / ChemSpider / 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 3.385CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc(ccc3OC)Br

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SMILES CANONICAL

CACTVS 3.385CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc(ccc3OC)Br

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InChI

InChI 1.03InChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3

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InChIKey

InChI 1.03DVWBDPNOOAMAKK-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5y94:
Crystal Structure Analysis of the BRD4

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