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- ChemComp-7CN: 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-s... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7CN
NameName: 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide

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Chemical information

Composition
Formula: C16H13BrN2O3S / Number of atoms: 36 / Formula weight: 393.255 / Formal charge: 0
Others

5ti5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7CN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TI5
History
Create componentOct 4, 2016
Initial releaseAug 9, 2017
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

ACDLabs 12.01C3C(N(c2cccc(NS(=O)(=O)c1cccc(Br)c1)c2)C=C3)=O
CACTVS 3.385Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C=CCC3=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N2C=CCC2=O)NS(=O)(=O)c3cccc(c3)Br

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SMILES CANONICAL

CACTVS 3.385Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C=CCC3=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N2C=CCC2=O)NS(=O)(=O)c3cccc(c3)Br

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InChI

InChI 1.03InChI=1S/C16H13BrN2O3S/c17-12-4-1-7-15(10-12)23(21,22)18-13-5-2-6-14(11-13)19-9-3-8-16(19)20/h1-7,9-11,18H,8H2

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InChIKey

InChI 1.03DJIRSBLLCJUATA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.63-bromanyl-~{N}-[3-(2-oxidanylidene-3~{H}-pyrrol-1-yl)phenyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5ti5:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841880

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