| C8-linked pyrrolobenzodiazepine (PBD) 8 |
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Molecular weight: 656.75
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Iso. SMILES:
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CN1C=C(C=C1C(=O)NC2=CC3=C(C=C2)SC(=C3)C(=O)N(C)C)NC(=O)CCCOC4=C(C=C5C(=C4)N=C[C@@H]6CCCN6C5=O)OC
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InChI Key:
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CGVKDSMVXCDTJO-QHCPKHFHSA-N
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Can. SMILES:
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CN(C)C(=O)C1=CC2=C(C=CC(=C2)NC(=O)C3=CC(=CN3C)NC(=O)CCCOC4=CC5=C(C=C4OC)C(=O)N6CCC[C@H]6C=N5)S1
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InChI:
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InChI=1S/C34H36N6O6S/c1-38(2)34(44)30-14-20-13-21(9-10-29(20)47-30)37-32(42)26-15-22(19-39(26)3)36-31(41)8-6-12-46-28-17-25-24(16-27(28)45-4)33(43)40-11-5-7-23(40)18-35-25/h9-10,13-19,23H,5-8,11-12H2,1-4H3,(H,36,41)(H,37,42)/t23-/m0/s1
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| C8-linked pyrrolobenzodiazepine (PBD) 7 |
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Molecular weight: 698.79
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Iso. SMILES:
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CN1C=C(C=C1C(=O)NC2=CC3=C(C=C2)OC(=C3)C(=O)N4CCSCC4)NC(=O)CCCOC5=C(C=C6C(=C5)N=C[C@@H]7CCCN7C6=O)OC
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InChI Key:
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RZOPHUHWKOMCQO-VWLOTQADSA-N
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Can. SMILES:
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CN1C=C(C=C1C(=O)NC2=CC3=C(C=C2)OC(=C3)C(=O)N4CCSCC4)NC(=O)CCCOC5=CC6=C(C=C5OC)C(=O)N7CCC[C@H]7C=N6
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InChI:
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InChI=1S/C36H38N6O7S/c1-40-21-24(17-28(40)34(44)39-23-7-8-29-22(15-23)16-32(49-29)36(46)41-10-13-50-14-11-41)38-33(43)6-4-12-48-31-19-27-26(18-30(31)47-2)35(45)42-9-3-5-25(42)20-37-27/h7-8,15-21,25H,3-6,9-14H2,1-2H3,(H,38,43)(H,39,44)/t25-/m0/s1
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