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BioLiP

PDB CCD ID: G1G
Number of entries in BioLiP: 1
Chemical formula: C22 H32 N10 O18 P3
InChI: InChI=1S/C22H31N10O18P3/c1-30-6-32(16-10(30)18(37)29-22(24)27-16)19-13(35)11(33)7(47-19)3-45-51(38,39)49-53(42,43)50-52(40,41)46-4-8-12(34)14(44-2)20(48-8)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-,23,24,26,27,28,29,36,37,38,39,40,41,42,43)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey: CUWKXCJRSKNYSN-XPWFQUROSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)OC)O)O)O
OpenEye OEToolkits 1.5.0Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)OC)O)O)O
CACTVS 3.341CO[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(=O)NC(=Nc56)N
CACTVS 3.341CO[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(=O)NC(=Nc56)N
ACDLabs 10.04O=C1NC(=Nc2c1n(c[n+]2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(OC)C6O)C)N
Name:7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUANOSINE
ZINC: ZINC000098208917
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).
  • 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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