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- ChemComp-JKJ: (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: JKJ
NameName: (1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol

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Chemical information

Composition
Formula: C10H19NO4S / Number of atoms: 35 / Formula weight: 249.327 / Formal charge: 0
Others

5qg7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QG7
History
Create componentSep 11, 2018
Initial releaseOct 10, 2018
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 12.01COCC1C2(CCC(N1S(=O)(C)=O)CC2)O
CACTVS 3.385COC[CH]1N(C2CCC1(O)CC2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6COCC1C2(CCC(N1S(=O)(=O)C)CC2)O

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SMILES CANONICAL

CACTVS 3.385COC[C@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6COC[C@@H]1C2(CCC(N1S(=O)(=O)C)CC2)O

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InChI

InChI 1.03InChI=1S/C10H19NO4S/c1-15-7-9-10(12)5-3-8(4-6-10)11(9)16(2,13)14/h8-9,12H,3-7H2,1-2H3/t8-,9-,10-/m1/s1

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InChIKey

InChI 1.03OGRJIDMQZAADCN-OPRDCNLKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
OpenEye OEToolkits 2.0.6(3~{R})-3-(methoxymethyl)-2-methylsulfonyl-2-azabicyclo[2.2.2]octan-4-ol

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PDB entries

Showing all 3 items

PDB-5qg7:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a

PDB-5qgd:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000611a

PDB-7fqq:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000611a

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