SEQ2FUN

BioLiP

PDB CCD ID: QSQ
Number of entries in BioLiP: 0
Chemical formula: C11 H13 F3 N5 O6 P
InChI: InChI=1S/C11H13F3N5O6P/c12-11(13,14)25-7-6(20)4(1-23-26(21)22)24-10(7)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-22H,1H2,(H2,15,16,17)/t4-,6-,7-,10-/m1/s1
InChIKey: QTJSXSSMPAZFOY-KQYNXXCUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(O)O)O)OC(F)(F)F)N
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(O)O)O)OC(F)(F)F)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](COP(O)O)[CH](O)[CH]3OC(F)(F)F
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)O)[C@@H](O)[C@H]3OC(F)(F)F
Name:[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite

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).