SEQ2FUN

BioLiP

PDB CCD ID: A1ELZ
Number of entries in BioLiP: 0
Chemical formula: C12 H17 F2 N6 O6 P
InChI: InChI=1S/C12H17F2N6O6P/c1-16-8-6-9(19-11(15)18-8)20(4-17-6)10-12(14,3-13)7(21)5(26-10)2-25-27(22,23)24/h4-5,7,10,21H,2-3H2,1H3,(H2,22,23,24)(H3,15,16,18,19)/t5-,7-,10-,12-/m1/s1
InChIKey: NNYBMAMVSKBZGQ-GSWPYSDESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[C]3(F)CF
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)N)n(cn2)[C@H]3[C@]([C@@H]([C@H](O3)COP(=O)(O)O)O)(CF)F
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)(CF)F
CACTVS 3.385CNc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@]3(F)CF
Name:[(2R,3R,4R,5R)-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-(fluoranylmethyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
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).