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X4M : Summary
Code ![](/pdbe/static/images/help.png)
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X4M
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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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(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
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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 H25 N7 O10 P2 S2
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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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649.531 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 |
c1nc6c(n1C5C3C(C(COP(S)(OC2CC(CC2COP(S)(O3)=O)Oc4ncncc4)=O)O5)O)N=C(NC6=O)N |
SMILES
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CACTVS |
3.385 |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](S)(=O)O[CH]5C[CH](C[CH]5CO[P](S)(=O)O[CH]3[CH]4O)Oc6ccncn6 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cncnc1OC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)S)OC4n5cnc6c5N=C(NC6=O)N)O)S |
Canonical SMILES
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CACTVS |
3.385 |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P@](S)(=O)O[C@@H]3[C@@H]4O)Oc6ccncn6 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cncnc1O[C@@H]2C[C@@H]3CO[P@](=O)(O[C@@H]4[C@@H]([C@@H](CO[P@](=O)(O[C@H]3C2)S)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)S |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H25N7O10P2S2/c21-20-25-17-14(18(29)26-20)24-8-27(17)19-16-15(28)12(35-19)6-33-38(30,40)36-11-4-10(34-13-1-2-22-7-23-13)3-9(11)5-32-39(31,41)37-16/h1-2,7-12,15-16,19,28H,3-6H2,(H,30,40)(H,31,41)(H3,21,25,26,29)/t9-,10-,11+,12-,15-,16-,19-,38-,39-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OYKBZTYSLUEHAP-FEFYGENMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (41 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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2020-11-30
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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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