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G1G : Summary
Code ![](/pdbe/static/images/help.png)
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G1G
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One-letter code ![](/pdbe/static/images/help.png)
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G
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Molecule name ![](/pdbe/static/images/help.png)
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7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUANOSINE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C22 H32 N10 O18 P3
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Formal charge ![](/pdbe/static/images/help.png)
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1
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Molecular weight ![](/pdbe/static/images/help.png)
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817.467 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=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 |
SMILES
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CACTVS |
3.341 |
CO[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 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cn1c[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 |
Canonical SMILES
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CACTVS |
3.341 |
CO[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 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cn1c[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 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CUWKXCJRSKNYSN-XPWFQUROSA-O |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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85 (53 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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G
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Defined at ![](/pdbe/static/images/help.png)
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2007-04-03
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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