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NDA : Summary
Code
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NDA
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One-letter code
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X
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Molecule name
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3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE
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Systematic names
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Formula
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C21 H29 N7 O13 P2
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Formal charge
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0
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Molecular weight
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649.442 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.341 |
NCc1ccc[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 |
1.5.0 |
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)CN |
Canonical SMILES
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CACTVS |
3.341 |
NCc1ccc[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 |
1.5.0 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)CN |
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IUPAC InChI | InChI=1S/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1 |
IUPAC InChI key | HMCRLFVYYFBZEZ-PLEFRAQWSA-N |
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wwPDB Information |
Atom count
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72 (43 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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2000-02-03
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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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