| PDB CCD ID: | F9K |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C42 H51 F2 N7 O9 S |
| InChI: | InChI=1S/C42H51F2N7O9S/c1-3-26-21-42(26)40(56)48-61(58,59)35-19-27(43)15-16-32(35)45-17-8-6-4-5-7-14-33(46-36(52)29-12-10-18-49(2)38(29)54)39(55)51-23-28(20-34(51)37(53)47-42)60-41(57)50-22-25-11-9-13-31(44)30(25)24-50/h3,9,11,13,15-16,19,26,28-29,33-34,45H,1,4-8,10,12,14,17-18,20-24H2,2H3,(H,46,52)(H,47,53)(H,48,56)/t26-,28-,29+,33+,34+,42-/m1/s1 |
| InChIKey: | JSGPAIBYTVNGSI-ZBBLQTOUSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.9.2 | CN1CCC[C@H](C1=O)C(=O)N[C@H]2CCCCCCCNc3ccc(cc3S(=O)(=O)NC(=O)[C@]4(C[C@H]4C=C)NC(=O)[C@@H]5C[C@H](CN5C2=O)OC(=O)N6Cc7cccc(c7C6)F)F | | CACTVS 3.385 | CN1CCC[C@@H](C(=O)N[C@H]2CCCCCCCNc3ccc(F)cc3[S](=O)(=O)NC(=O)[C@]4(C[C@H]4C=C)NC(=O)[C@@H]5C[C@H](CN5C2=O)OC(=O)N6Cc7cccc(F)c7C6)C1=O | | ACDLabs 12.01 | O=C1N(C)CCCC1C(=O)NC5C(=O)N4CC(OC(=O)N3Cc2cccc(F)c2C3)CC4C(=O)NC7(C(=O)NS(=O)(=O)c6cc(F)ccc6NCCCCCCC5)CC7\C=C | | CACTVS 3.385 | CN1CCC[CH](C(=O)N[CH]2CCCCCCCNc3ccc(F)cc3[S](=O)(=O)NC(=O)[C]4(C[CH]4C=C)NC(=O)[CH]5C[CH](CN5C2=O)OC(=O)N6Cc7cccc(F)c7C6)C1=O | | OpenEye OEToolkits 1.9.2 | CN1CCCC(C1=O)C(=O)NC2CCCCCCCNc3ccc(cc3S(=O)(=O)NC(=O)C4(CC4C=C)NC(=O)C5CC(CN5C2=O)OC(=O)N6Cc7cccc(c7C6)F)F |
|
| Name: | (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE |
| ZINC: | ZINC000150343232 |
