data_M98
# 
_chem_comp.id                                    M98 
_chem_comp.name                                  "(S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 F8 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        570.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M98 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2FM0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
M98 F1   F1   F 0  1 N N N 21.596 -1.316  35.550 4.231  -1.825 3.015  F1   M98 1  
M98 F2   F2   F 0  1 N N N 23.690 -1.391  34.767 2.573  -3.316 2.519  F2   M98 2  
M98 C1   C1   C 0  1 N N N 22.718 -2.047  35.436 3.911  -2.977 2.288  C1   M98 3  
M98 O1   O1   O 0  1 N N N 22.407 -3.275  34.812 4.106  -2.730 0.894  O1   M98 4  
M98 C12  C12  C 0  1 N N N 23.219 -8.230  33.170 3.682  -3.405 -3.621 C12  M98 5  
M98 C13  C13  C 0  1 N N N 23.502 -7.505  31.841 4.123  -4.228 -2.409 C13  M98 6  
M98 C8   C8   C 0  1 N N N 22.708 -6.801  32.955 3.335  -2.932 -2.208 C8   M98 7  
M98 O2   O2   O 0  1 N N N 22.465 -5.573  33.607 4.045  -1.801 -1.698 O2   M98 8  
M98 C2   C2   C 0  1 Y N N 22.143 -3.278  33.474 3.281  -1.702 0.558  C2   M98 9  
M98 C3   C3   C 0  1 Y N N 22.191 -4.492  32.830 3.251  -1.233 -0.752 C3   M98 10 
M98 C4   C4   C 0  1 Y N N 21.927 -4.587  31.447 2.405  -0.189 -1.091 C4   M98 11 
M98 C5   C5   C 0  1 Y N N 21.610 -3.434  30.718 1.602  0.391  -0.126 C5   M98 12 
M98 C6   C6   C 0  1 Y N N 21.560 -2.212  31.388 1.633  -0.075 1.175  C6   M98 13 
M98 C7   C7   C 0  1 Y N N 21.826 -2.125  32.768 2.470  -1.119 1.519  C7   M98 14 
M98 C9   C9   C 0  1 N N S 21.364 -3.467  29.216 0.687  1.531  -0.496 C9   M98 15 
M98 C10  C10  C 0  1 Y N N 21.826 -4.730  28.537 -0.741 1.139  -0.215 C10  M98 16 
M98 C11  C11  C 0  1 Y N N 23.158 -6.090  27.143 -2.568 0.480  1.005  C11  M98 17 
M98 N1   N1   N 0  1 Y N N 22.894 -4.784  27.692 -1.292 0.792  0.926  N1   M98 18 
M98 S1   S1   S 0  1 Y N N 21.033 -6.194  28.599 -2.079 1.031  -1.316 S1   M98 19 
M98 C14  C14  C 0  1 Y N N 22.154 -6.948  27.615 -3.312 0.513  -0.130 C14  M98 20 
M98 C15  C15  C 0  1 N N N 22.083 -8.415  27.242 -4.773 0.206  -0.333 C15  M98 21 
M98 O3   O3   O 0  1 N N N 20.940 -9.023  27.852 -5.281 0.995  -1.411 O3   M98 22 
M98 C16  C16  C 0  1 N N N 23.355 -9.132  27.780 -5.546 0.533  0.946  C16  M98 23 
M98 F5   F5   F 0  1 N N N 23.282 -10.449 27.506 -6.902 0.248  0.758  F5   M98 24 
M98 F6   F6   F 0  1 N N N 23.425 -8.954  29.116 -5.049 -0.239 2.002  F6   M98 25 
M98 F7   F7   F 0  1 N N N 24.463 -8.618  27.202 -5.393 1.890  1.249  F7   M98 26 
M98 C17  C17  C 0  1 N N N 21.995 -8.552  25.683 -4.941 -1.279 -0.664 C17  M98 27 
M98 F8   F8   F 0  1 N N N 20.945 -7.843  25.221 -4.234 -1.578 -1.834 F8   M98 28 
M98 F9   F9   F 0  1 N N N 21.837 -9.849  25.346 -4.444 -2.051 0.391  F9   M98 29 
M98 F10  F10  F 0  1 N N N 23.125 -8.082  25.114 -6.297 -1.564 -0.853 F10  M98 30 
M98 C18  C18  C 0  1 N N N 19.913 -3.160  28.836 1.050  2.765  0.332  C18  M98 31 
M98 C19  C19  C 0  1 Y N N 19.699 -3.056  27.348 2.435  3.230  -0.039 C19  M98 32 
M98 C20  C20  C 0  1 Y N N 20.338 -2.055  26.634 2.616  4.151  -1.060 C20  M98 33 
M98 C21  C21  C 0  1 Y N N 20.209 -1.998  25.250 3.908  4.550  -1.367 C21  M98 34 
M98 C22  C22  C 0  1 Y N N 18.928 -3.991  26.675 3.539  2.747  0.637  C22  M98 35 
M98 C23  C23  C 0  1 Y N N 19.446 -2.930  24.573 4.965  4.020  -0.652 C23  M98 36 
M98 O4   O4   O -1 1 N N N 18.066 -4.834  24.639 5.863  2.624  1.024  O4   M98 37 
M98 N2   N2   N 1  1 Y N N 18.806 -3.922  25.285 4.755  3.145  0.313  N2   M98 38 
M98 H1   H1   H 0  1 N N N 23.114 -2.236  36.444 4.554  -3.797 2.606  H1   M98 39 
M98 H121 1H12 H 0  0 N N N 22.677 -9.164  33.379 2.872  -3.803 -4.232 H121 M98 40 
M98 H122 2H12 H 0  0 N N N 23.820 -8.748  33.931 4.452  -2.854 -4.161 H122 M98 41 
M98 H131 1H13 H 0  0 N N N 24.450 -7.239  31.351 5.182  -4.219 -2.152 H131 M98 42 
M98 H132 2H13 H 0  0 N N N 23.350 -7.719  30.773 3.602  -5.168 -2.222 H132 M98 43 
M98 H8   H8   H 0  1 N N N 21.844 -6.138  33.110 2.296  -3.018 -1.890 H8   M98 44 
M98 H4   H4   H 0  1 N N N 21.969 -5.546  30.952 2.379  0.177  -2.106 H4   M98 45 
M98 H6   H6   H 0  1 N N N 21.313 -1.316  30.838 1.001  0.378  1.924  H6   M98 46 
M98 H7   H7   H 0  1 N N N 21.784 -1.171  33.272 2.493  -1.481 2.536  H7   M98 47 
M98 H9   H9   H 0  1 N N N 21.998 -2.652  28.836 0.800  1.758  -1.556 H9   M98 48 
M98 H11  H11  H 0  1 N N N 23.976 -6.358  26.490 -3.011 0.196  1.948  H11  M98 49 
M98 HO3  HO3  H 0  1 N N N 21.108 -9.158  28.777 -4.768 0.758  -2.196 HO3  M98 50 
M98 H181 1H18 H 0  0 N N N 19.277 -3.972  29.220 0.334  3.561  0.130  H181 M98 51 
M98 H182 2H18 H 0  0 N N N 19.657 -2.184  29.274 1.024  2.512  1.392  H182 M98 52 
M98 H20  H20  H 0  1 N N N 20.936 -1.319  27.152 1.771  4.548  -1.603 H20  M98 53 
M98 H21  H21  H 0  1 N N N 20.711 -1.217  24.699 4.086  5.265  -2.157 H21  M98 54 
M98 H22  H22  H 0  1 N N N 18.422 -4.771  27.224 3.406  2.030  1.433  H22  M98 55 
M98 H23  H23  H 0  1 N N N 19.352 -2.882  23.498 5.974  4.326  -0.885 H23  M98 56 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
M98 F1  C1   SING N N 1  
M98 F2  C1   SING N N 2  
M98 C1  O1   SING N N 3  
M98 C1  H1   SING N N 4  
M98 O1  C2   SING N N 5  
M98 C12 C13  SING N N 6  
M98 C12 C8   SING N N 7  
M98 C12 H121 SING N N 8  
M98 C12 H122 SING N N 9  
M98 C13 C8   SING N N 10 
M98 C13 H131 SING N N 11 
M98 C13 H132 SING N N 12 
M98 C8  O2   SING N N 13 
M98 C8  H8   SING N N 14 
M98 O2  C3   SING N N 15 
M98 C2  C3   SING Y N 16 
M98 C2  C7   DOUB Y N 17 
M98 C3  C4   DOUB Y N 18 
M98 C4  C5   SING Y N 19 
M98 C4  H4   SING N N 20 
M98 C5  C6   DOUB Y N 21 
M98 C5  C9   SING N N 22 
M98 C6  C7   SING Y N 23 
M98 C6  H6   SING N N 24 
M98 C7  H7   SING N N 25 
M98 C9  C10  SING N N 26 
M98 C9  C18  SING N N 27 
M98 C9  H9   SING N N 28 
M98 C10 N1   DOUB Y N 29 
M98 C10 S1   SING Y N 30 
M98 C11 N1   SING Y N 31 
M98 C11 C14  DOUB Y N 32 
M98 C11 H11  SING N N 33 
M98 S1  C14  SING Y N 34 
M98 C14 C15  SING N N 35 
M98 C15 O3   SING N N 36 
M98 C15 C16  SING N N 37 
M98 C15 C17  SING N N 38 
M98 O3  HO3  SING N N 39 
M98 C16 F5   SING N N 40 
M98 C16 F6   SING N N 41 
M98 C16 F7   SING N N 42 
M98 C17 F8   SING N N 43 
M98 C17 F9   SING N N 44 
M98 C17 F10  SING N N 45 
M98 C18 C19  SING N N 46 
M98 C18 H181 SING N N 47 
M98 C18 H182 SING N N 48 
M98 C19 C20  SING Y N 49 
M98 C19 C22  DOUB Y N 50 
M98 C20 C21  DOUB Y N 51 
M98 C20 H20  SING N N 52 
M98 C21 C23  SING Y N 53 
M98 C21 H21  SING N N 54 
M98 C22 N2   SING Y N 55 
M98 C22 H22  SING N N 56 
M98 C23 N2   DOUB Y N 57 
M98 C23 H23  SING N N 58 
M98 O4  N2   SING N N 59 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
M98 SMILES           ACDLabs              10.04 FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4                                                                                                                
M98 InChI            InChI                1.02b InChI=1/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m0/s1 
M98 InChIKey         InChI                1.02b SPOLCPORTSDTGD-HNNXBMFYBE                                                                                                                                                                 
M98 SMILES_CANONICAL CACTVS               3.341 OC(c1sc(nc1)[C@@H](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F                                                                                                         
M98 SMILES           CACTVS               3.341 OC(c1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F                                                                                                           
M98 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c[n+](c1)[O-])C[C@@H](c2ccc(c(c2)OC3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O                                                                                                       
M98 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c[n+](c1)[O-])CC(c2ccc(c(c2)OC3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O                                                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
M98 "SYSTEMATIC NAME" ACDLabs              10.04 2-{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol      
M98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[(1S)-1-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)ethyl]-1,3-thiazol-5-yl]-1,1,1,3,3,3-hexafluoro-propan-2-ol 
# 
