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- ChemComp-BLQ: (3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)-6-oxocycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: BLQ
NameName: (3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)-6-oxocyclohexa-1,4-diene-1-carboxylic acid
Synonyms: balsalazide
Commentantiinflammatory*YM

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Chemical information

Composition
Formula: C17H15N3O6 / Number of atoms: 41 / Formula weight: 357.318 / Formal charge: 0
Others

3lt5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BLQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LT5
History
Create componentFeb 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ZINC / 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=C2C=C\C(=N/Nc1ccc(C(=O)NCCC(=O)O)cc1)C=C2C(=O)O
CACTVS 3.370OC(=O)CCNC(=O)c1ccc(NN=C2C=CC(=O)C(=C2)C(O)=O)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)NCCC(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)CCNC(=O)c1ccc(N\N=C2/C=CC(=O)C(=C2)C(O)=O)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)NCCC(=O)O)N/N=C/2\C=CC(=O)C(=C2)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,19H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-12+

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InChIKey

InChI 1.03KONZVQJABTUMFX-UDWIEESQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E)-3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid
OpenEye OEToolkits 1.7.0(3E)-3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazinylidene]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3lt5:
X-ray Crystallographic structure of a Pseudomonas Aeruginosa Azoreductase in complex with balsalazide

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