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BioLiP

PDB CCD ID: NK2
Number of entries in BioLiP: 1
Chemical formula: C8 H15 O2 S
InChI: InChI=1S/C8H15O2S/c9-6-5-11-4-2-1-3-7(11)8(6)10/h6-10H,1-5H2/q+1/t6-,7+,8-,11-/m1/s1
InChIKey: CTIJTKTUZSCTEC-FBSDJGSXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC[S@@+]2C[C@H]([C@H]([C@@H]2C1)O)O
CACTVS 3.341O[C@@H]1C[S@@+]2CCCC[C@H]2[C@@H]1O
OpenEye OEToolkits 1.5.0C1CC[S+]2CC(C(C2C1)O)O
ACDLabs 10.04OC2C1[S+](CCCC1)CC2O
CACTVS 3.341O[CH]1C[S+]2CCCC[CH]2[CH]1O
Name:(1R,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-7,8-DIOL
ZINC: ZINC000139824406
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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