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JSJ : Summary
Code ![](/pdbe/static/images/help.png)
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JSJ
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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)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}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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C19 H30 N6 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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628.553 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 |
C1(OC(C(C1O)O)COP(=O)(O)OP(O)(=O)SSCC2=CC(C)(N(C2(C)C)O)C)n3c4c(nc3)c(ncn4)N |
SMILES
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CACTVS |
3.385 |
CC1(C)C=C(CSS[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(C=C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC1(C)C=C(CSS[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(C=C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H30N6O10P2S2/c1-18(2)5-10(19(3,4)25(18)28)7-38-39-37(31,32)35-36(29,30)33-6-11-13(26)14(27)17(34-11)24-9-23-12-15(20)21-8-22-16(12)24/h5,8-9,11,13-14,17,26-28H,6-7H2,1-4H3,(H,29,30)(H,31,32)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FXTBVPRAZDKBSQ-LSCFUAHRSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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69 (39 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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2018-09-20
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Last modified at ![](/pdbe/static/images/help.png)
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2018-11-30
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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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