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BioLiP

PDB CCD ID: V9G
Number of entries in BioLiP: 11
Chemical formula: C22 H32 N10 O17 P3
InChI: InChI=1S/C22H32N10O17P3/c1-30-7-32(18-11(30)19(36)29-22(24)28-18)20-14(35)12(33)8(46-20)3-44-50(37,38)48-52(41,42)49-51(39,40)45-4-9-13(34)15(43-2)21(47-9)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-35H,3-4H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H2,23,25,26)(H3,24,28,29,36)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
InChIKey: WZAAWBDISKLAIE-NAGRZYTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=[N](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)OC)O)O)O
OpenEye OEToolkits 2.0.7CN1C=[N](C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)OC)O)O)O
CACTVS 3.385CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)[n]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n5cnc6c(N)ncnc56
CACTVS 3.385CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6c(N)ncnc56
Name:7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE
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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