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- ChemComp-ALI: METHYL N-ACETYL ALLOSAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: ALI
NameName: 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

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Chemical information

Composition
Formula: C8H12N2O4 / Number of atoms: 26 / Formula weight: 200.192 / Formal charge: 0
Others

1hkm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ALI / Model coordinates PDB-ID: 1HKM
History
Create componentMar 10, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04N1=C(\N=C)OC2C1C(O)C(O)C2CO
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH]2N=C(O[CH]12)N=C
OpenEye OEToolkits 1.5.0C=NC1=NC2C(C(C(C2O1)CO)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C
OpenEye OEToolkits 1.5.0C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03YJMIXNAZGREWGZ-GKHCUFPYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
OpenEye OEToolkits 1.5.0(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol

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PDB entries

Showing all 2 items

PDB-1hki:
Crystal structure of human chitinase in complex with glucoallosamidin B

PDB-1hkm:
High resolution crystal structure of human chitinase in complex with demethylallosamidin

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