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- ChemComp-EGE: 4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]di... -

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Basic information

EntryDatabase: PDB chemical components / ID: EGE
NameName: 4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

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Chemical information

Composition
Formula: C18H15N5O5S / Number of atoms: 44 / Formula weight: 413.407 / Formal charge: 0
Others

6g0h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EGE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G0H
History
Create componentMar 18, 2018
Initial releaseJan 8, 2020
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

CACTVS 3.385Nc1cc(O)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)C(O)=O
OpenEye OEToolkits 2.0.6c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3cc(c(cc3N)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1cc(O)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)C(O)=O
OpenEye OEToolkits 2.0.6c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3cc(c(cc3N)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H15N5O5S/c19-14-10-16(24)13(18(25)26)9-15(14)22-21-11-4-6-12(7-5-11)29(27,28)23-17-3-1-2-8-20-17/h1-10,24H,19H2,(H,20,23)(H,25,26)/b22-21+

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InChIKey

InChI 1.03KIEQFSOPBAHUOM-QURGRASLSA-N

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PDB entries

Showing all 1 items

PDB-6g0h:
BRD4 (BD1) in complex with APSC-derived ligands (e.g. SSLH01 a sulfasalazine derivate)

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