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QBQ : Summary
Code ![](/pdbe/static/images/help.png)
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QBQ
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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7-deaza-GTP
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Synonyms ![](/pdbe/static/images/help.png)
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[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
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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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C11 H17 N4 O14 P3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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522.192 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NC1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
NC1=Nc2n(ccc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H17N4O14P3/c12-11-13-8-4(9(18)14-11)1-2-15(8)10-7(17)6(16)5(27-10)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5-7,10,16-17H,3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,13,14,18)/t5-,6-,7-,10-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NOXMCJDDSWCSIE-DAGMQNCNSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (32 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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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-06-02
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-13
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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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