AMI

ALLOSAMIZOLINE

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

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12 entries where AMI is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	5
Bond Count	32
Aromatic Bond Count	0

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Chemical Component Summary
Name	ALLOSAMIZOLINE
Systematic Name (OpenEye OEToolkits)	(3aR,4R,5R,6R,6aS)-2-dimethylamino-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
Formula	C₉ H₁₆ N₂ O₄
Molecular Weight	216.234
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N1=C(OC2C1C(O)C(O)C2CO)N(C)C
SMILES	CACTVS	3.341	CN(C)C1=N[CH]2[CH](O)[CH](O)[CH](CO)[CH]2O1
SMILES	OpenEye OEToolkits	1.5.0	CN(C)C1=NC2C(C(C(C2O1)CO)O)O
Canonical SMILES	CACTVS	3.341	CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O
InChI	InChI	1.03	InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1
InChIKey	InChI	1.03	MKJAYSJDHSEFRI-PVFLNQBWSA-N

Drug Info: DrugBank

DrugBank ID	DB04404
Name	Allosamizoline
Groups	experimental
Synonyms	Allosamizoline
Categories	Amino Sugars Carbohydrates Chitinases Hexosamines

Drug Targets

Name	Target Sequence	Pharmacological Action
Chitotriosidase-1	MVRSVAWAGFMVLLMIPWGSAAKLVCYFTNWAQYRQGEARFLPKDLDPSL...	unknown
Chitinase B	MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFS...	unknown
Chitinase A	MRKFNKPLLALLIGSTLCSAAQAAAPGKPTIAWGNTKFAIVEVDQAATAY...	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