SEQ2FUN

BioLiP

PDB CCD ID: T0P
Number of entries in BioLiP: 0
Chemical formula: C18 H20 F N5 O8 P
InChI: InChI=1S/C18H20FN5O8P/c19-12-14(26)11(7-31-33(28,29)30)32-17(12)24-8-23(6-10(25)9-4-2-1-3-5-9)13-15(24)21-18(20)22-16(13)27/h1-5,8,11-12,14,17,26H,6-7H2,(H2,28,29,30)(H3,20,21,22,27)/t11-,12+,14-,17-/m1/s1
InChIKey: RRUAIQFWCYLDFU-DMVWFOPNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)CN2C=[N](C3=C2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)CN2C=[N](C3=C2C(=O)NC(=N3)N)[C@H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F
CACTVS 3.385NC1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F)C(=O)N1
CACTVS 3.385NC1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4F)C(=O)N1
Name:[(2~{R},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-7-phenacyl-1~{H}-purin-9-yl)-4-fluoranyl-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).