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- ChemComp-NCW: (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.... -

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Basic information

EntryDatabase: PDB chemical components / ID: NCW
NameName: (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

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Chemical information

Composition
Formula: C15H28N2O4S / Number of atoms: 50 / Formula weight: 332.459 / Formal charge: 0
Others

2vrj

Type: non-polymer / Three letter code: NCW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VRJ
History
Create componentApr 9, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04S=C(N2C1C(O)C(O)C(O)C2OC1)NCCCCCCCC
CACTVS 3.341CCCCCCCCNC(=S)N1[CH]2CO[CH]1[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0CCCCCCCCNC(=S)N1C2COC1C(C(C2O)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@H](O)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 1.5.0CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@@H]([C@H]([C@@H]2O)O)O

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InChI

InChI 1.03InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1

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InChIKey

InChI 1.03LFSNQOFOMJLHIW-MEBFFEOJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
OpenEye OEToolkits 1.5.0(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

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PDB entries

Showing all 1 items

PDB-2vrj:
Beta-glucosidase from Thermotoga maritima in complex with N-octyl-5- deoxy-6-oxa-N-(thio)carbamoylcalystegine

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