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| Ligand ID | Y05 |
| InChI | InChI=1S/C41H38ClF6N9O5S/c1-18-15-55(16-19(2)62-18)23-5-6-24-28(13-23)50-39(57(40(24)59)30-8-7-27(42)33-35(30)54(3)52-38(33)53-63(4,60)61)29(11-20-9-21(43)12-22(44)10-20)49-31(58)17-56-36-32(34(51-56)37(45)46)25-14-26(25)41(36,47)48/h5-10,12-13,18-19,25-26,29,37H,11,14-17H2,1-4H3,(H,49,58)(H,52,53)/t18-,19+,25-,26+,29-/m0/s1 |
| InChIKey | LOVFOWXSYBFKHA-POMDDMCKSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC1CN(CC(O1)C)c2ccc3c(c2)N=C(N(C3=O)c4ccc(c5c4n(nc5NS(=O)(=O)C)C)Cl)C(Cc6cc(cc(c6)F)F)NC(=O)Cn7c8c(c(n7)C(F)F)C9CC9C8(F)F | | CACTVS 3.385 | C[C@H]1CN(C[C@@H](C)O1)c2ccc3C(=O)N(C(=Nc3c2)[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn5nc(C(F)F)c6[C@H]7C[C@H]7C(F)(F)c56)c8ccc(Cl)c9c(N[S](C)(=O)=O)nn(C)c89 | | CACTVS 3.385 | C[CH]1CN(C[CH](C)O1)c2ccc3C(=O)N(C(=Nc3c2)[CH](Cc4cc(F)cc(F)c4)NC(=O)Cn5nc(C(F)F)c6[CH]7C[CH]7C(F)(F)c56)c8ccc(Cl)c9c(N[S](C)(=O)=O)nn(C)c89 | | ACDLabs 12.01 | CC1CN(CC(C)O1)c1cc2N=C(C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC34)N(c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c43)C(=O)c2cc1 | | OpenEye OEToolkits 2.0.7 | C[C@@H]1CN(C[C@@H](O1)C)c2ccc3c(c2)N=C(N(C3=O)c4ccc(c5c4n(nc5NS(=O)(=O)C)C)Cl)[C@H](Cc6cc(cc(c6)F)F)NC(=O)Cn7c8c(c(n7)C(F)F)[C@H]9C[C@H]9C8(F)F |
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| Formula | C41 H38 Cl F6 N9 O5 S |
| Name | N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8fiu Chain B Residue 303
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