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BioLiP

PDB CCD ID: JQ4
Number of entries in BioLiP: 2
Chemical formula: C11 H21 N O4 S
InChI: InChI=1S/C11H21NO4S/c1-3-9(13)10-11(14)6-4-8(5-7-11)12(10)17(2,15)16/h8-10,13-14H,3-7H2,1-2H3/t8-,9-,10-,11-/m0/s1
InChIKey: MMVVKNRDPNJMKW-NAKRPEOUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC[C@@H]([C@H]1C2(CCC(N1S(=O)(=O)C)CC2)O)O
ACDLabs 12.01C21(C(C(CC)O)N(S(C)(=O)=O)C(CC1)CC2)O
CACTVS 3.385CC[CH](O)[CH]1N(C2CCC1(O)CC2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CCC(C1C2(CCC(N1S(=O)(=O)C)CC2)O)O
CACTVS 3.385CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O
Name:(1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-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)(download the PDF file).
  • 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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