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9X8 : Summary
Code
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9X8
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One-letter code
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X
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Molecule name
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thioacetyl-ADP-ribose
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Systematic names
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Formula
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C17 H25 N5 O14 P2 S
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Formal charge
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0
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Molecular weight
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617.418 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(=S)O[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=S)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(=S)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(=S)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O |
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IUPAC InChI | InChI=1S/C17H25N5O14P2S/c1-6(39)33-13-11(24)8(35-17(13)26)3-32-38(29,30)36-37(27,28)31-2-7-10(23)12(25)16(34-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,23-26H,2-3H2,1H3,(H,27,28)(H,29,30)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1 |
IUPAC InChI key | KCGNVGFYYIVLLI-DLFWLGJNSA-N |
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wwPDB Information |
Atom count
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64 (39 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2017-07-22
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Last modified at
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2017-11-24
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Status
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Released
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Obsoleted
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Not Assigned
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