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BioLiP

PDB CCD ID: DK5
Number of entries in BioLiP: 1
Chemical formula: C17 H18 F N3 O5
InChI: InChI=1S/C17H18FN3O5/c18-11-8-14(26-12(9-22)15(11)23)21-7-6-13(20-17(21)25)19-16(24)10-4-2-1-3-5-10/h1-7,11-12,14-15,22-23H,8-9H2,(H,19,20,24,25)/t11-,12-,14-,15+/m1/s1
InChIKey: JDMVJAAWOFCRPK-GBOPCIDUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3C[C@H]([C@@H]([C@H](O3)CO)O)F
CACTVS 3.352OC[C@H]1O[C@H](C[C@@H](F)[C@@H]1O)N2C=CC(=NC2=O)NC(=O)c3ccccc3
CACTVS 3.352OC[CH]1O[CH](C[CH](F)[CH]1O)N2C=CC(=NC2=O)NC(=O)c3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)C3CC(C(C(O3)CO)O)F
Name:1-(2,3-dideoxy-3-fluoro-beta-D-arabino-hexopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one
ZINC: ZINC000049072201
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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