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BioLiP

PDB CCD ID: DK4
Number of entries in BioLiP: 1
Chemical formula: C10 H12 F2 N2 O6
InChI: InChI=1S/C10H12F2N2O6/c11-3-1-14(10(19)13-8(3)18)9-7(17)5(12)6(16)4(2-15)20-9/h1,4-7,9,15-17H,2H2,(H,13,18,19)/t4-,5+,6-,7-,9-/m1/s1
InChIKey: BXHWKGLMPCAUQA-XLKNOJSPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O)N2C=C(F)C(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)CO)O)F)O)F
OpenEye OEToolkits 1.7.0C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)F)O)F
CACTVS 3.352OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C=C(F)C(=O)NC2=O
Name:1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione;
1-(3-deoxy-3-fluoro-beta-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione;
1-(3-deoxy-3-fluoro-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione;
1-(3-deoxy-3-fluoro-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione
ZINC: ZINC000049111594
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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