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VA5 : Summary
Code ![](/pdbe/static/images/help.png)
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VA5
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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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9-{5-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-threo-pentofuranosyl}-9H-purin-6-amine
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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 H16 Cl F N5 O11 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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541.644 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 |
12.01 |
P(=O)(O)(OP(O)(C(Cl)(P(O)(O)=O)F)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[C](F)(Cl)[P](O)(O)=O)O3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(C(F)(P(=O)(O)O)Cl)O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@H](O3)COP(=O)(O)OP(=O)([C@](F)(P(=O)(O)O)Cl)O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H16ClFN5O11P3/c12-11(13,30(20,21)22)31(23,24)29-32(25,26)27-2-6-5(19)1-7(28-6)18-4-17-8-9(14)15-3-16-10(8)18/h3-7,19H,1-2H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t5-,6-,7+,11-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MGXOAMBWOAGILL-FHZUQPTBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (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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2018-03-22
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Last modified at ![](/pdbe/static/images/help.png)
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2018-06-29
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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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