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BioLiP

PDB CCD ID: EFG
Number of entries in BioLiP: 0
Chemical formula: C12 H13 F N5 O7 P
InChI: InChI=1S/C12H13FN5O7P/c13-6-8(19)5(3-24-26(21,22)23)25-11(6)18-4-15-7-9(20)16-12-14-1-2-17(12)10(7)18/h1-2,4-6,8,11,19H,3H2,(H,14,16,20)(H2,21,22,23)/t5-,6+,8-,11-/m1/s1
InChIKey: CNUAFEDIAQGGKR-WCGPTHBMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)Nc4nccn4c23
CACTVS 3.370O[C@H]1[C@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)Nc4nccn4c23
OpenEye OEToolkits 1.7.6c1cn-2c(n1)NC(=O)c3c2n(cn3)[C@H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F
OpenEye OEToolkits 1.7.6c1cn-2c(n1)NC(=O)c3c2n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)F
ACDLabs 12.01O=P(O)(O)OCC4OC(n1cnc3c1n2ccnc2NC3=O)C(F)C4O
Name:1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazo[2,1-b]purin-4(5H)-one;
2'-F-N2,3-etheno-2'-deoxyarabinoguanosine
ZINC: ZINC000098208826
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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