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F5D : Summary
Code ![](/pdbe/static/images/help.png)
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F5D
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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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5'-O-[(S)-({5-[(2R,3aS,4S,6aR)-2-hydroxyhexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
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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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C20 H32 N7 O15 P3 S
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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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735.492 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 |
c12c(N)ncnc1n(cn2)C5C(C(C(COP(=O)(OC(CCCCC3SCC4C3NC(N4)O)=O)OP(=O)(O)OP(=O)(O)O)O5)O)O |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](=O)(OC(=O)CCCC[CH]4SC[CH]5N[CH](O)N[CH]45)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(OC(=O)CCCCC4C5C(CS4)NC(N5)O)OP(=O)(O)OP(=O)(O)O)O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](=O)(OC(=O)CCCC[C@@H]4SC[C@@H]5N[C@@H](O)N[C@H]45)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(OC(=O)CCCCC4C5[C@H](CS4)N[C@H](N5)O)OP(=O)(O)OP(=O)(O)O)O)O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H32N7O15P3S/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(39-19)5-38-45(37,42-44(35,36)41-43(32,33)34)40-12(28)4-2-1-3-11-13-9(6-46-11)25-20(31)26-13/h7-11,13,15-16,19-20,25-26,29-31H,1-6H2,(H,35,36)(H2,21,22,23)(H2,32,33,34)/t9-,10+,11-,13?,15+,16+,19+,20+,45-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KMVPKOZRCVFEFI-NSWRTZSASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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78 (46 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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2018-02-28
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Last modified at ![](/pdbe/static/images/help.png)
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2018-03-29
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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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