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BioLiP

PDB CCD ID: 2FE
Number of entries in BioLiP: 0
Chemical formula: C12 H13 F N5 O6 P
InChI: InChI=1S/C12H13FN5O6P/c13-7-9(19)6(3-23-25(20,21)22)24-12(7)18-5-15-8-10-14-1-2-17(10)4-16-11(8)18/h1-2,4-7,9,12,19H,3H2,(H2,20,21,22)/t6-,7+,9-,12-/m1/s1
InChIKey: SHSHKRQJDKZKDR-MCOZSMFQSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC4OC(n3cnc1c3ncn2ccnc12)C(F)C4O
OpenEye OEToolkits 1.5.0c1cn2cnc3c(c2n1)ncn3[C@H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F
CACTVS 3.341O[C@H]1[C@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c4nccn4cnc23
CACTVS 3.341O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c4nccn4cnc23
OpenEye OEToolkits 1.5.0c1cn2cnc3c(c2n1)ncn3C4C(C(C(O4)COP(=O)(O)O)O)F
Name:2'-fluoro-2'-deoxy-1,N6-ethenoadenine;
3-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-3H-imidazo[2,1-i]purine
ZINC: ZINC000058633199
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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