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BioLiP

PDB CCD ID: 6KS
Number of entries in BioLiP: 2
Chemical formula: C13 H25 F O5
InChI: InChI=1S/C13H25FO5/c1-2-3-4-5-6-7-18-13-10(14)12(17)11(16)9(8-15)19-13/h9-13,15-17H,2-8H2,1H3/t9-,10+,11-,12-,13+/m1/s1
InChIKey: UNCNEFLGGSGWLT-MLGHIDQZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F
CACTVS 3.385CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1F
OpenEye OEToolkits 2.0.5CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)F
OpenEye OEToolkits 2.0.5CCCCCCCOC1C(C(C(C(O1)CO)O)O)F
Name:heptyl 2-fluoro-alpha-D-mannopyranoside;
2-Fluoro-Heptylmannoside;
heptyl 2-fluoro-alpha-D-mannoside;
heptyl 2-fluoro-D-mannoside;
heptyl 2-fluoro-mannoside
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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