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BLQ

Summary
Name:(3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)-6-oxocyclohexa-1,4-diene-1-carboxylic acid
Synonyms:balsalazide
Formula:C17 H15 N3 O6
Formal charge:0
Formula weight:357.318 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3E)-3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid
OpenEye OEToolkits1.7.0(3E)-3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazinylidene]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2C=C\C(=N/Nc1ccc(C(=O)NCCC(=O)O)cc1)C=C2C(=O)O
SMILES_CANONICALCACTVS3.370OC(=O)CCNC(=O)c1ccc(N\N=C2/C=CC(=O)C(=C2)C(O)=O)cc1
SMILESCACTVS3.370OC(=O)CCNC(=O)c1ccc(NN=C2C=CC(=O)C(=C2)C(O)=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(ccc1C(=O)NCCC(=O)O)N/N=C/2\C=CC(=O)C(=C2)C(=O)O
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1C(=O)NCCC(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O
InChIInChI1.03InChI=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+
InChIKeyInChI1.03KONZVQJABTUMFX-UDWIEESQSA-N

221051

PDB entries from 2024-06-12

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