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- ChemComp-NB1: (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: NB1
NameName: (3ar,5R,6S,7R,7ar)-5-(hydroxymethyl)-2-propyl-5,6,7,7A-tetrahydro-3ah-pyrano[3,2-D][1,3]thiazole-6,7-diol

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Chemical information

Composition
Formula: C10H17NO4S / Number of atoms: 33 / Formula weight: 247.311 / Formal charge: 0
Others

2j4g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NB1 / Model coordinates PDB-ID: 2J4G
History
Create componentAug 31, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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)CCC
CACTVS 3.341CCCC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
OpenEye OEToolkits 1.5.0CCCC1=NC2C(C(C(OC2S1)CO)O)O

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SMILES CANONICAL

CACTVS 3.341CCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.5.0CCCC1=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/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1

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InChIKey

InChI 1.03QWOPEBCGKASVQP-QXOHVQIXSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2j4g:
Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with n-butyl- thiazoline inhibitor

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