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8NA : Summary
Code
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8NA
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One-letter code
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X
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Molecule name
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alpha-Diphosphopyridine nucleotide
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Systematic names
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Formula
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C21 H27 N7 O14 P2
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Formal charge
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0
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Molecular weight
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663.425 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)c1ccc[n+](c1)[C@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(c[n+](c1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N |
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IUPAC InChI | InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 |
IUPAC InChI key | BAWFJGJZGIEFAR-OPDHFMQKSA-N |
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wwPDB Information |
Atom count
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71 (44 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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2013-08-29
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Last modified at
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2020-06-17
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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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