SEQ2FUN

BioLiP

PDB CCD ID: K99
Number of entries in BioLiP: 7
Chemical formula: C9 H14 F2 O8
InChI: InChI=1S/C9H14F2O8/c10-7-5(16)4(15)6(3(14)2(13)1-12)19-9(7,11)8(17)18/h2-7,12-16H,1H2,(H,17,18)/t2-,3-,4-,5-,6+,7-,9-/m1/s1
InChIKey: KSUIKNBQJWNZMW-AWLRDIFTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC[CH](O)[CH](O)[CH]1O[C](F)([CH](F)[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.6.1C(C(C(C1C(C(C(C(O1)(C(=O)O)F)F)O)O)O)O)O
OpenEye OEToolkits 1.6.1C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@@](O1)(C(=O)O)F)F)O)O)O)O)O
CACTVS 3.352OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](F)([C@H](F)[C@H](O)[C@H]1O)C(O)=O
Name:(2R,3R,4R,5R,6S)-2,3-bis(fluoranyl)-4,5-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid;
(2R,3R,4R,5R,6S)-2,3-DIFLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID
ZINC: ZINC000064754817
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).