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BioLiP

PDB CCD ID: SFJ
Number of entries in BioLiP: 7
Chemical formula: C11 H17 F2 N O8
InChI: InChI=1S/C11H17F2NO8/c1-3(16)14-5-7(19)9(12)11(13,10(20)21)22-8(5)6(18)4(17)2-15/h4-9,15,17-19H,2H2,1H3,(H,14,16)(H,20,21)/t4-,5-,6-,7-,8-,9-,11-/m1/s1
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C(=O)O)F)F)O
ACDLabs 12.01FC1(OC(C(NC(=O)C)C(O)C1F)C(O)C(O)CO)C(=O)O
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@H]([C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)F)F)O
Name:(2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid;
(2R,3R,4R,5R,6R)-5-(acetylamino)-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxy lic acid;
2,3-difluoro-sialic acid;
5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
ChEMBL: CHEMBL4128362
ZINC: ZINC000068203664
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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