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PPS : Summary
Code
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PPS
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One-letter code
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X
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Molecule name
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3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE
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Systematic names
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Formula
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C10 H15 N5 O13 P2 S
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Formal charge
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0
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Molecular weight
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507.264 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O |
SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O[P](O)(O)=O)[CH]3O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[S](O)(=O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N |
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IUPAC InChI | InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1 |
IUPAC InChI key | GACDQMDRPRGCTN-KQYNXXCUSA-N |
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wwPDB Information |
Atom count
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46 (31 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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1999-07-08
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Last modified at
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2011-06-04
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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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