SEQ2FUN

BioLiP

PDB CCD ID: DKY
Number of entries in BioLiP: 1
Chemical formula: C17 H18 F N3 O6
InChI: InChI=1S/C17H18FN3O6/c18-12-13(23)10(8-22)27-16(14(12)24)21-7-6-11(20-17(21)26)19-15(25)9-4-2-1-3-5-9/h1-7,10,12-14,16,22-24H,8H2,(H,19,20,25,26)/t10-,12+,13-,14-,16-/m1/s1
InChIKey: PUCZITRLESUWFB-PBEGBBSFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O)N2C=CC(=NC2=O)NC(=O)c3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)C3C(C(C(C(O3)CO)O)F)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)F)O
CACTVS 3.352OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C=CC(=NC2=O)NC(=O)c3ccccc3
Name:1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one
ZINC: ZINC000049070572
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).