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RQ2 : Summary
Code ![](/pdbe/static/images/help.png)
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RQ2
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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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Ganciclovir triphosphate
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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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C9 H16 N5 O13 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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495.17 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(CO[CH](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc2c(n1COC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N |
Canonical SMILES
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CACTVS |
3.385 |
NC1=Nc2n(CO[C@H](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc2c(n1CO[C@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H16N5O13P3/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-24-5(1-15)2-25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OBABDJMYPMAQEP-RXMQYKEDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (30 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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2020-10-15
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Last modified at ![](/pdbe/static/images/help.png)
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2021-05-28
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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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