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BioLiP

PDB CCD ID: JKJ
Number of entries in BioLiP: 3
Chemical formula: C10 H19 N O4 S
InChI: InChI=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
InChIKey: OGRJIDMQZAADCN-OPRDCNLKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC[CH]1N(C2CCC1(O)CC2)[S](C)(=O)=O
CACTVS 3.385COC[C@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O
ACDLabs 12.01COCC1C2(CCC(N1S(=O)(C)=O)CC2)O
OpenEye OEToolkits 2.0.6COCC1C2(CCC(N1S(=O)(=O)C)CC2)O
OpenEye OEToolkits 2.0.6COC[C@@H]1C2(CCC(N1S(=O)(=O)C)CC2)O
Name:(1R,3R,4S)-3-(methoxymethyl)-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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