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WMP : Summary
Code
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WMP
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One-letter code
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X
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Molecule name
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[(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate
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Systematic names
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Formula
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C24 H24 B N5 O9 P
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Formal charge
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-1
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Molecular weight
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568.26 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.370 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6ccc(cc56)[CH](O)c7ccccc7)O[CH]34 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
[B-]12(c3cc(ccc3CO1)C(c4ccccc4)O)OC5C(OC(C5O2)n6cnc7c6ncnc7N)COP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.370 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(O)=O)[C@@H]4O[B-]5(OCc6ccc(cc56)[C@H](O)c7ccccc7)O[C@@H]34 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
[B-]12(c3cc(ccc3CO1)[C@@H](c4ccccc4)O)O[C@H]5[C@@H](O[C@H]([C@@H]5O2)n6cnc7c6ncnc7N)COP(=O)(O)O |
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IUPAC InChI | InChI=1S/C24H24BN5O9P/c26-22-18-23(28-11-27-22)30(12-29-18)24-21-20(17(37-24)10-36-40(32,33)34)38-25(39-21)16-8-14(6-7-15(16)9-35-25)19(31)13-4-2-1-3-5-13/h1-8,11-12,17,19-21,24,31H,9-10H2,(H2,26,27,28)(H2,32,33,34)/q-1/t17-,19+,20-,21+,24+,25-/m0/s1 |
IUPAC InChI key | XRLFSRQDERUGQF-ZZEVEECHSA-N |
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wwPDB Information |
Atom count
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64 (40 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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2013-05-10
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Last modified at
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2013-08-30
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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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