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- ChemComp-NUD: 4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: NUD
NameName: 4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C18H17N5O3S / Number of atoms: 44 / Formula weight: 383.424 / Formal charge: 0
Others

4nud

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NUD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NUD
History
Create componentDec 16, 2013
Initial releaseApr 2, 2014
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

ACDLabs 12.01O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)cc2N)C)cc3
CACTVS 3.385Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)cc1O
OpenEye OEToolkits 1.7.6Cc1cc(c(cc1O)N)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)cc1O
OpenEye OEToolkits 1.7.6Cc1cc(c(cc1O)N)/N=N/c2ccc(cc2)S(=O)(=O)Nc3ccccn3

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InChI

InChI 1.03InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)/b22-21+

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InChIKey

InChI 1.03DZTGIRNXWSZBIM-QURGRASLSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.64-[(E)-(2-azanyl-5-methyl-4-oxidanyl-phenyl)diazenyl]-N-pyridin-2-yl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4nud:
Crystal structure of the first bromodomain of human BRD4 in complex with MS436 inhibitor

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