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| Ligand ID | M63 |
| InChI | InChI=1S/C42H49ClN8O6S/c43-33-2-1-3-36(26-33)58(56,57)49-38-25-30-10-14-35(15-11-30)47-40(53)17-19-51-22-20-50(21-23-51)18-16-39(52)46-34-12-8-29(9-13-34)24-37(48-42(38)55)41(54)45-28-32-6-4-31(27-44)5-7-32/h1-15,26,37-38,49H,16-25,27-28,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t37-,38+/m0/s1 |
| InChIKey | MOWPRAIYZNOARA-QPPIDDCLSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)Cl)S(=O)(=O)N[C@@H]2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](NC2=O)C(=O)NCc6ccc(cc6)CN)CC4 | | CACTVS 3.385 | NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6cccc(Cl)c6)C(=O)N2)cc5)cc3)cc1 | | OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)Cl)S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc6)CN)CC4 | | ACDLabs 12.01 | NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS(=O)(=O)c5cccc(Cl)c5)C(=O)N1)cc4)CC3)cc2 | | CACTVS 3.385 | NCc1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6cccc(Cl)c6)C(=O)N2)cc5)cc3)cc1 |
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| Formula | C42 H49 Cl N8 O6 S |
| Name | (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7uah Chain A Residue 801
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[View ligand structure]
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