| PDB CCD ID: | A1CEW |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C33 H32 Cl F3 N8 O6 |
| InChI: | InChI=1S/C33H32ClF3N8O6/c1-17-15-51-32(7-9-43(10-8-32)30(49)25-27(47)18(2)38-16-39-25)24-26(17)44(14-23(46)40-22-4-3-20(13-21(22)34)33(35,36)37)31-41-28(42-45(31)29(24)48)19-5-11-50-12-6-19/h3-5,13,16-17,47H,6-12,14-15H2,1-2H3,(H,40,46)/t17-/m0/s1 |
| InChIKey: | RBNQTQFMDBBHOV-KRWDZBQOSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 14.52 | FC(F)(F)c1ccc(NC(=O)CN2c3nc(nn3C(=O)C3=C2C(C)COC23CCN(CC2)C(=O)c2ncnc(C)c2O)C2=CCOCC2)c(Cl)c1 | | OpenEye OEToolkits 3.1.0.0 | Cc1c(c(ncn1)C(=O)N2CCC3(CC2)C4=C(C(CO3)C)N(c5nc(nn5C4=O)C6=CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O | | CACTVS 3.385 | C[CH]1COC2(CCN(CC2)C(=O)c3ncnc(C)c3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)C7=CCOCC7 | | OpenEye OEToolkits 3.1.0.0 | Cc1c(c(ncn1)C(=O)N2CCC3(CC2)C4=C([C@H](CO3)C)N(c5nc(nn5C4=O)C6=CCOCC6)CC(=O)Nc7ccc(cc7Cl)C(F)(F)F)O | | CACTVS 3.385 | C[C@H]1COC2(CCN(CC2)C(=O)c3ncnc(C)c3O)C4=C1N(CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)c6nc(nn6C4=O)C7=CCOCC7 |
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| Name: | N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(5'R,10'R)-2'-(3,6-dihydro-2H-pyran-4-yl)-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5'-methyl-9'-oxo-5',9'-dihydrospiro[piperidine-4,8'-pyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin]-4'(6'H)-yl]acetamide |
