| PDB CCD ID: | S5E |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C29 H29 F3 N6 O4 S |
| InChI: | InChI=1S/C29H29F3N6O4S/c1-16-24(25(42-37-16)26-17(2)36-38-43-26)28(41)34-21(14-9-18-7-5-4-6-8-18)27(40)35-22(15-23(39)33-3)19-10-12-20(13-11-19)29(30,31)32/h4-8,10-13,21-22H,9,14-15H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)/t21-,22-/m1/s1 |
| InChIKey: | RWENGGARDXLTTR-FGZHOGPDSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CNC(=O)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F)F | | OpenEye OEToolkits 2.0.7 | Cc1c(c(on1)c2c(nns2)C)C(=O)NC(CCc3ccccc3)C(=O)NC(CC(=O)NC)c4ccc(cc4)C(F)(F)F | | CACTVS 3.385 | CNC(=O)C[CH](NC(=O)[CH](CCc1ccccc1)NC(=O)c2c(C)noc2c3snnc3C)c4ccc(cc4)C(F)(F)F | | OpenEye OEToolkits 2.0.7 | Cc1c(c(on1)c2c(nns2)C)C(=O)N[C@H](CCc3ccccc3)C(=O)N[C@H](CC(=O)NC)c4ccc(cc4)C(F)(F)F |
|
| Name: | 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-N-((R)-1-(((R)-3-(methylamino)-3-oxo-1-(4-(trifluoromethyl)phenyl)propyl)amino)-1-oxo-4-phenylbutan-2-yl)isoxazole-4-carboxamide;
3-methyl-~{N}-[(2~{R})-1-[[(1~{R})-3-(methylamino)-3-oxidanylidene-1-[4-(trifluoromethyl)phenyl]propyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carboxamide |
| ChEMBL: | CHEMBL4746146 |
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