ST1

4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

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2 entries where ST1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	6

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Chemical Component Summary
Name	4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID
Systematic Name (OpenEye OEToolkits)	4-acetamido-3-hydroxy-5-nitro-benzoic acid
Formula	C₉ H₈ N₂ O₆
Molecular Weight	240.17
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c1cc(cc(O)c1NC(=O)C)C(=O)O
SMILES	CACTVS	3.341	CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)Nc1c(cc(cc1O)C(=O)O)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.341	CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)Nc1c(cc(cc1O)C(=O)O)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)
InChIKey	InChI	1.03	JIDRTCHFBHJIDG-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08570
Name	4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID
Groups	experimental
Synonyms	4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID
Categories	Acids, Carbocyclic Benzene Derivatives Benzoates Neuraminidase, antagonists & inhibitors

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Neuraminidase	MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTM...	unknown
Neuraminidase	MNPNQKIITIGSVSLTIATVCFLMQIAILVTTVTLHFKQHECDSPASNQV...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682