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BioLiP Library

PDB CCD ID: 7LO
Number of entries in BioLiP: 3
Chemical formula: C22 H32 N10 O17 P3 Se
InChI: InChI=1S/C22H31N10O17P3Se/c1-30-6-32(16-10(30)18(37)29-22(24)27-16)20-14(43-2)12(34)8(47-20)4-45-51(40,41)49-52(42,53)48-50(38,39)44-3-7-11(33)13(35)19(46-7)31-5-25-9-15(31)26-21(23)28-17(9)36/h5-8,11-14,19-20,33-35H,3-4H2,1-2H3,(H8-,23,24,26,27,28,29,36,37,38,39,40,41,42,53)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-,52+/m1/s1
InChIKey: LVNVABJMRYMPGM-DCILJVRDSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P]([SeH])(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)O[CH]1n5c[n+](C)c6c(O)nc(N)nc56
OpenEye OEToolkits 2.0.6C[n+]1cn(c2c1c(nc(n2)N)O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[P@](=O)(OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)n5cnc6c5N=C(NC6=O)N)O)O)[SeH])O)OC
CACTVS 3.385CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@]([SeH])(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc56
OpenEye OEToolkits 2.0.6C[n+]1cn(c2c1c(nc(n2)N)O)C3C(C(C(O3)COP(=O)(O)OP(=O)(OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)[SeH])O)OC
Name:[[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-selanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen 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)(download the PDF file).
  • 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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