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BioLiP

PDB CCD ID: I0H
Number of entries in BioLiP: 1
Chemical formula: C12 H18 F N6 O6 P
InChI: InChI=1S/C12H18FN6O6P/c1-12(13)7(20)5(3-24-26(21,22)23)25-10(12)19-4-16-6-8(15-2)17-11(14)18-9(6)19/h4-5,7,10,20H,3H2,1-2H3,(H2,21,22,23)(H3,14,15,17,18)/t5-,7-,10-,12-/m1/s1
InChIKey: SJCUNPMCBONQDJ-GSWPYSDESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[C]3(C)F
CACTVS 3.385CNc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@]3(C)F
OpenEye OEToolkits 2.0.7CC1(C(C(OC1n2cnc3c2nc(nc3NC)N)COP(=O)(O)O)O)F
OpenEye OEToolkits 2.0.7C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2nc(nc3NC)N)COP(=O)(O)O)O)F
Name:[(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
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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