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5AS : Summary
Code ![](/pdbe/static/images/help.png)
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5AS
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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-(N-ETHYL-SULFAMOYL)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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C12 H18 N6 O6 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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374.373 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 |
10.04 |
O=S(=O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)NCC |
SMILES
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CACTVS |
3.341 |
CCN[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCNS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CCN[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCNS(=O)(=O)OC[C@@H]1[C@H]([C@H](C(O1)n2cnc3c2ncnc3N)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ONCSLXAPOGUODU-WOUKDFQISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (25 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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2004-01-16
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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