Structure of PDB 1qpn Chain E Binding Site BS01 |
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| Ligand ID | NCN |
| InChI | InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1 |
| InChIKey | JOUIQRNQJGXQDC-ZYUZMQFOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O | | ACDLabs 10.04 | [O-]P(=O)(O)OCC2OC([n+]1cc(ccc1)C(=O)O)C(O)C2O | | OpenEye OEToolkits 1.5.0 | c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)[O-])O)O)C(=O)O | | CACTVS 3.341 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O | | CACTVS 3.341 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O |
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| Formula | C11 H14 N O9 P |
| Name | NICOTINATE MONONUCLEOTIDE;
NAMN |
| ChEMBL | |
| DrugBank | DB02382 |
| ZINC |
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| PDB chain | 1qpn Chain E Residue 2903
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