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BioLiP

PDB CCD ID: 27C
Number of entries in BioLiP: 2
Chemical formula: C9 H18 F O7 P
InChI: InChI=1S/C9H18FO7P/c1-2-3-4-15-18(13,14)16-5-6-8(11)7(10)9(12)17-6/h6-9,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8-,9+/m1/s1
InChIKey: BWGUXMJYTMZOIK-XAVMHZPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCO[P@](=O)(O)OC[C@@H]1[C@H]([C@@H]([C@H](O1)O)F)O
OpenEye OEToolkits 1.7.6CCCCOP(=O)(O)OCC1C(C(C(O1)O)F)O
ACDLabs 12.01FC1C(O)C(OC1O)COP(=O)(OCCCC)O
CACTVS 3.370CCCCO[P](O)(=O)OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O
CACTVS 3.370CCCCO[P](O)(=O)OC[CH]1O[CH](O)[CH](F)[CH]1O
Name:5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinofuranose;
Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form;
5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinose;
5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-D-arabinose;
5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-arabinose
ZINC: ZINC000098208103
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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