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| Ligand ID | A1AC8 |
| InChI | InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26H,8,13-14,16-17H2,1-3H3,(H-,29,32,33,34,35)/p+1/t23-,26-/m1/s1 |
| InChIKey | ZSDRHNUSGPVYDV-ZEQKJWHPSA-O |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+](O)=O)C(=O)O[C@@H]3CCCN(C3)Cc4ccccc4)C | | ACDLabs 12.01 | O=[N+](O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1 | | OpenEye OEToolkits 2.0.7 | CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)O)C(=O)OC | | OpenEye OEToolkits 2.0.7 | CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)O)C(=O)OC | | CACTVS 3.385 | COC(=O)C1=C(C)NC(=C([CH]1c2cccc(c2)[N+](O)=O)C(=O)O[CH]3CCCN(C3)Cc4ccccc4)C |
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| Formula | C28 H32 N3 O6 |
| Name | (3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8hmb Chain D Residue 2311
[Download ligand structure]
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[View ligand structure]
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