BLQ

(3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Created:	2010-02-25
Last modified:	2020-06-05

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1 entries where BLQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	6

2D diagram of BLQ

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Chemical Component Summary
Name	(3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)-6-oxocyclohexa-1,4-diene-1-carboxylic acid
Synonyms	balsalazide
Systematic Name (OpenEye OEToolkits)	(3E)-3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazinylidene]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid
Formula	C₁₇ H₁₅ N₃ O₆
Molecular Weight	357.318
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C=C\C(=N/Nc1ccc(C(=O)NCCC(=O)O)cc1)C=C2C(=O)O
SMILES	CACTVS	3.370	OC(=O)CCNC(=O)c1ccc(NN=C2C=CC(=O)C(=C2)C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1C(=O)NCCC(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)CCNC(=O)c1ccc(N\N=C2/C=CC(=O)C(=C2)C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1C(=O)NCCC(=O)O)N/N=C/2\C=CC(=O)C(=C2)C(=O)O
InChI	InChI	1.03	InChI=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+
InChIKey	InChI	1.03	KONZVQJABTUMFX-UDWIEESQSA-N

Related Resource References

Resource Name	Reference
PubChem	5362070

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