SEQ2FUN

BioLiP

PDB CCD ID: A1JDM
Number of entries in BioLiP: 4
Chemical formula: C21 H25 F N10 O10 P2
InChI: InChI=1S/C21H25FN10O10P2/c22-13-16(11(4-39-44(36,37)38)41-21(13)32-8-30-15-18(24)26-6-28-20(15)32)42-43(34,35)2-1-10-9(33)3-12(40-10)31-7-29-14-17(23)25-5-27-19(14)31/h1-2,5-13,16,21,33H,3-4H2,(H,34,35)(H2,23,25,27)(H2,24,26,28)(H2,36,37,38)
InChIKey: SGIFLIAUADEBFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](O3)C=C[P](O)(=O)O[CH]4[CH](F)[CH](O[CH]4CO[P](O)(O)=O)n5cnc6c(N)ncnc56
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)C=CP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4F)n5cnc6c5ncnc6N)COP(=O)(O)O)O)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3CC(C(O3)C=CP(=O)(O)OC4C(OC(C4F)n5cnc6c5ncnc6N)COP(=O)(O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@H]3C[C@@H](O)[C@@H](O3)\C=C/[P](O)(=O)O[C@H]4[C@@H](F)[C@H](O[C@@H]4CO[P](O)(O)=O)n5cnc6c(N)ncnc56
Name:[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[2-[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]ethenyl]phosphinic acid
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).