ALI

METHYL N-ACETYL ALLOSAMINE

Created:	2003-03-10
Last modified:	2021-03-13

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2 entries where ALI is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	5
Bond Count	27
Aromatic Bond Count	0

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Chemical Component Summary
Name	METHYL N-ACETYL ALLOSAMINE
Synonyms	(4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL
Systematic Name (OpenEye OEToolkits)	(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
Formula	C₈ H₁₂ N₂ O₄
Molecular Weight	200.192
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N1=C(\N=C)OC2C1C(O)C(O)C2CO
SMILES	CACTVS	3.341	OC[CH]1[CH](O)[CH](O)[CH]2N=C(O[CH]12)N=C
SMILES	OpenEye OEToolkits	1.5.0	C=NC1=NC2C(C(C(C2O1)CO)O)O
Canonical SMILES	CACTVS	3.341	OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O
InChI	InChI	1.03	InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1
InChIKey	InChI	1.03	YJMIXNAZGREWGZ-GKHCUFPYSA-N

Drug Info: DrugBank

DrugBank ID	DB03539
Name	2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose
Groups	experimental
Synonyms	2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Chitotriosidase-1	MVRSVAWAGFMVLLMIPWGSAAKLVCYFTNWAQYRQGEARFLPKDLDPSL...	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