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BioLiP

PDB CCD ID: SSE
Number of entries in BioLiP: 1
Chemical formula: C9 H18 O9 S Se
InChI: InChI=1S/C9H20O9SSe/c10-1-7(18-19(15,16)17)5(12)3-20-4-6(13)9(14)8(20)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6-,7-,8-,9+,20-/m1/s1
InChIKey: WLNWUNIGATZIKW-ZCYZNMBRSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@H]([Se@@+]1C[C@H](C(CO)OS([O-])([O-])[O-])O)CO)O)O
ACDLabs 10.04[O-]S([O-])([O-])OC(CO)C(O)C[Se+]1C(CO)C(O)C(O)C1
OpenEye OEToolkits 1.5.0C1C(C(C([Se+]1CC(C(CO)OS([O-])([O-])[O-])O)CO)O)O
CACTVS 3.341OC[C@@H](O[S]([O-])([O-])[O-])[C@H](O)C[Se@+]1C[C@@H](O)[C@H](O)[C@H]1CO
CACTVS 3.341OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[Se+]1C[CH](O)[CH](O)[CH]1CO
Name:1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT;
SELENO-SALACINOL;
BLINTOL
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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