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- ChemComp-V9G: 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: V9G
NameName: 7-methyl-guanosine-5'-triphosphate-5'-(2'-O-methyl)-adenosine

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Chemical information

Composition
Formula: C22H32N10O17P3 / Number of atoms: 84 / Formula weight: 801.468 / Formal charge: 0
Others

7jhe

Type: non-polymer / PDB classification: HETAIN / Three letter code: V9G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JHE
History
Create componentJul 21, 2020
Initial releaseAug 26, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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
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

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SMILES CANONICAL

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
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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WZAAWBDISKLAIE-NAGRZYTCSA-N

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