| PDB CCD ID: | L9P |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C40 H52 F4 N6 O9 S |
| InChI: | InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1 |
| InChIKey: | MZBLZLWXUBZHSL-FZNJKFJKSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | C63C(C(C(NC1(C(C1)C(F)F)C(=O)NS(C2(CC2)C)(=O)=O)=O)N(C3)C(=O)C(NC(OC7C(CCCCC(c5c(nc4c(ccc(c4)OC)n5)O6)(F)F)C7)=O)C(C)(C)C)CC | | CACTVS 3.385 | CC[CH]1[CH]2C[N]([CH]1C(=O)N[C]3(C[CH]3C(F)F)C(=O)N[S](=O)(=O)C4(C)CC4)C(=O)[CH](NC(=O)O[CH]5C[CH]5CCCCC(F)(F)c6nc7ccc(OC)cc7nc6O2)C(C)(C)C | | CACTVS 3.385 | CC[C@@H]1[C@@H]2C[N@]([C@@H]1C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)N[S](=O)(=O)C4(C)CC4)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCC(F)(F)c6nc7ccc(OC)cc7nc6O2)C(C)(C)C | | OpenEye OEToolkits 2.0.7 | CCC1C2CN(C1C(=O)NC3(CC3C(F)F)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)C(NC(=O)OC5CC5CCCCC(c6c(nc7cc(ccc7n6)OC)O2)(F)F)C(C)(C)C | | OpenEye OEToolkits 2.0.7 | CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]3(C[C@H]3C(F)F)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCC(c6c(nc7cc(ccc7n6)OC)O2)(F)F)C(C)(C)C |
|
| Name: | Voxilaprevir;
(1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-18,18-difluoro-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide |
| ChEMBL: | CHEMBL4474855 |
| DrugBank: | DB12026 |
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