| PDB CCD ID: | A1BUL |
| Number of entries in BioLiP: | 6 |
| Chemical formula: | C39 H34 Cl F8 N7 O5 S2 |
| InChI: | InChI=1S/C39H34ClF8N7O5S2/c1-36(2,61(3,57)58)15-14-21-10-11-22(23-12-13-26(40)30-32(23)55(19-37(41,42)43)52-35(30)53-62(4,59)60)31(49-21)27(16-20-8-6-5-7-9-20)50-28(56)18-54-34-29(33(51-54)39(46,47)48)24-17-25(24)38(34,44)45/h5-13,24-25,27H,16-19H2,1-4H3,(H,50,56)(H,52,53)/t24-,25+,27-/m0/s1 |
| InChIKey: | VWUUKSNKCUTDKK-WEWMWRJBSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 3.1.0.0 | CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2ccccc2)NC(=O)Cn3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C | | CACTVS 3.385 | CC(C)(C#Cc1ccc(c(n1)[CH](Cc2ccccc2)NC(=O)Cn3nc(c4[CH]5C[CH]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O | | OpenEye OEToolkits 3.1.0.0 | CC(C)(C#Cc1ccc(c(n1)C(Cc2ccccc2)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)S(=O)(=O)C | | CACTVS 3.385 | CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2ccccc2)NC(=O)Cn3nc(c4[C@H]5C[C@H]5C(F)(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O | | ACDLabs 14.52 | CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c1c(Cl)ccc2c1ccc(C#CC(C)(C)S(C)(=O)=O)nc1C(Cc1ccccc1)NC(=O)Cn1nc(c2c1C(F)(F)C1CC12)C(F)(F)F |
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| Name: | N-[(1S)-1-{(3M)-3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl]-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-phenylethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide |
