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NDC : Summary
Code ![](/pdbe/static/images/help.png)
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NDC
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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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NICOTINAMIDE ADENINE DINUCLEOTIDE CYCLOHEXANONE
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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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C27 H35 N7 O15 P2
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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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759.552 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NC(=O)c1c[n+](ccc1[CH]2CCCCC2=O)[CH]3O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
1.7.5 |
c1c[n+](cc(c1C2CCCCC2=O)C(=O)N)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)c1c[n+](ccc1[C@@H]2CCCCC2=O)[C@@H]3O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.5 |
c1c[n+](cc(c1[C@@H]2CCCCC2=O)C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H35N7O15P2/c28-23-18-25(31-10-30-23)34(11-32-18)27-22(39)20(37)17(48-27)9-46-51(43,44)49-50(41,42)45-8-16-19(36)21(38)26(47-16)33-6-5-12(14(7-33)24(29)40)13-3-1-2-4-15(13)35/h5-7,10-11,13,16-17,19-22,26-27,36-39H,1-4,8-9H2,(H5-,28,29,30,31,40,41,42,43,44)/t13-,16+,17+,19+,20+,21+,22+,26+,27+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HTFHWJHTWKCYLR-RINXRSLZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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86 (51 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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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2012-01-05
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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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