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- ChemComp-NHT: (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETR... -

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Basic information

EntryDatabase: PDB chemical components / ID: NHT
NameName: (3ar,5R,6S,7R,7ar)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7A-tetrahydro-3ah-pyrano[3,2-D][1,3]thiazole-6,7-diol

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Chemical information

Composition
Formula: C9H16N2O4S / Number of atoms: 32 / Formula weight: 248.299 / Formal charge: 0
Others

2vvn

Type: non-polymer / Three letter code: NHT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VVN
History
Create componentJun 10, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / ZINC / 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(SC2OC(C(O)C(O)C12)CO)NCC
CACTVS 3.341CCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
OpenEye OEToolkits 1.5.0CCNC1=NC2C(C(C(OC2S1)CO)O)O

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SMILES CANONICAL

CACTVS 3.341CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.5.0CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O

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InChI

InChI 1.03InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03PPAIMZHKIXDJRN-FMDGEEDCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-2vvn:
BtGH84 in complex with NH-Butylthiazoline

PDB-5m7s:
Structure of human O-GlcNAc hydrolase with bound transition state analog ThiametG

PDB-5mi6:
BtGH84 mutant with covalent modification by MA3 in complex with Thiamet G

PDB-5nel:
Crystal structure of the polysaccharide deacetylase Bc1974 from Bacillus cereus in complex with ThiametG

PDB-5un9:
The crystal structure of human O-GlcNAcase in complex with Thiamet-G

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