5N7
Summary
| Name: | (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide |
| Synonyms: | MI-133 |
| Formula: | C42 H56 N10 O6 S |
| Formal charge: | 0 |
| Formula weight: | 829.022 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C42H56N10O6S/c43-40(44)32-12-6-31(7-13-32)28-45-41(55)36-26-29-8-14-33(15-9-29)46-38(53)18-20-51-22-24-52(25-23-51)21-19-39(54)47-34-16-10-30(11-17-34)27-37(42(56)48-36)50-59(57,58)49-35-4-2-1-3-5-35/h6-17,35-37,49-50H,1-5,18-28H2,(H3,43,44)(H,45,55)(H,46,53)(H,47,54)(H,48,56)/t36-,37+/m0/s1 |
| InChIKey | InChI | 1.03 | HGZHCKIUQIEHRY-PQQNNWGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)NC6CCCCC6)C(=O)N2)cc5)cc3)cc1 |
| SMILES | CACTVS | 3.385 | NC(=N)c1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)NC6CCCCC6)C(=O)N2)cc5)cc3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C(\c1ccc(cc1)CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](C(=O)N2)NS(=O)(=O)NC6CCCCC6)CC4)/N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc2ccc1CC(C(=O)NC(Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)N2)CC4)C(=O)NCc5ccc(cc5)C(=N)N)NS(=O)(=O)NC6CCCCC6 |
