ST6

4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID

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

Find Related PDB Entry
1 entries where ST6 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	1
Atom Count	32
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID
Systematic Name (OpenEye OEToolkits)	[2-[(2-acetamido-5-carboxy-phenyl)amino]-2-oxo-ethyl]azanium
Formula	C₁₁ H₁₄ N₃ O₄
Molecular Weight	252.247
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C[NH3+]
SMILES	CACTVS	3.341	CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O
Canonical SMILES	CACTVS	3.341	CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O
InChI	InChI	1.03	InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1
InChIKey	InChI	1.03	FJGXEWVOOHZQDN-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank ID	DB02829
Name	4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid
Groups	experimental
Synonyms	4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
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