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- ChemComp-NGO: 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO)[2,1-D]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: NGO
NameName: 2-methyl-4,5-dihydro-(1,2-dideoxy-alpha-D-glucopyranoso)[2,1-D]-1,3-oxazole
Synonyms: N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE

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Chemical information

Composition
Formula: C8H14NO5 / Number of atoms: 28 / Formula weight: 204.2 / Formal charge: 1
Others

1e6z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NGO / Model coordinates PDB-ID: 1E6Z
History
Create componentAug 25, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04O1C(=[NH+]C2C(O)C(O)C(OC12)CO)C
CACTVS 3.341CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O1
OpenEye OEToolkits 1.5.0CC1=[NH+]C2C(C(C(OC2O1)CO)O)O

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SMILES CANONICAL

CACTVS 3.341CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O1
OpenEye OEToolkits 1.5.0CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO)O)O

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InChI

InChI 1.03InChI=1S/C8H13NO5/c1-3-9-5-7(12)6(11)4(2-10)14-8(5)13-3/h4-8,10-12H,2H2,1H3/p+1/t4-,5-,6-,7-,8+/m1/s1

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InChIKey

InChI 1.03PDBSWNMXMILYCQ-PVFLNQBWSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-1-ium
OpenEye OEToolkits 1.5.0(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-d][1,3]oxazol-1-ium-6,7-diol

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PDB entries

Showing all 6 items

PDB-1e6z:
CHITINASE B FROM SERRATIA MARCESCENS WILDTYPE IN COMPLEX WITH CATALYTIC INTERMEDIATE

PDB-2wzh:
BtGH84 D242N in complex with MeUMB-derived oxazoline

PDB-4c7g:
Structure and activity of the GH20 beta-N-acetylhexosaminidase from Streptomyces coelicolor A3(2)

PDB-4hmd:
Crystal structure of cold-adapted chitinase from Moritella marina with a reaction intermediate - oxazolinium ion (NGO)

PDB-8x8g:
Crystal structure of EndoSz mutant D234M, from Streptococcus equi subsp. Zooepidemicus Sz105, in complex with oligosaccharide G2S2-oxazoline

PDB-8yui:
X-ray Crystal structure of glycoside hydrolase family 18 chitinase from Serratia marcescens hexahistigine-tagged SmChiB with triacetyl chitotriose

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