data_MO9
# 
_chem_comp.id                                    MO9 
_chem_comp.name                                  "(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 F2 N3 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-21 
_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                        461.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MO9 
_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        2G7Y 
_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 
MO9 C1   C1   C 0 1 Y N N 30.608 24.048 24.224 4.287  -0.269 -0.222 C1   MO9 1  
MO9 C2   C2   C 0 1 Y N N 30.858 22.927 23.380 3.302  -0.587 -1.146 C2   MO9 2  
MO9 C3   C3   C 0 1 Y N N 29.916 22.574 22.383 3.380  -1.769 -1.857 C3   MO9 3  
MO9 C4   C4   C 0 1 Y N N 28.732 23.325 22.220 4.430  -2.641 -1.638 C4   MO9 4  
MO9 C5   C5   C 0 1 Y N N 28.482 24.436 23.053 5.410  -2.329 -0.713 C5   MO9 5  
MO9 C6   C6   C 0 1 Y N N 29.410 24.797 24.049 5.340  -1.145 -0.005 C6   MO9 6  
MO9 C7   C7   C 0 1 N N N 32.144 22.085 23.530 2.157  0.363  -1.385 C7   MO9 7  
MO9 C9   C9   C 0 1 N N N 33.958 20.488 25.316 -0.400 1.226  -0.774 C9   MO9 8  
MO9 C10  C10  C 0 1 N N R 34.921 21.613 25.811 -1.680 1.087  0.052  C10  MO9 9  
MO9 C12  C12  C 0 1 N N N 36.249 21.037 25.933 -2.668 2.144  -0.370 C12  MO9 10 
MO9 S8   S8   S 0 1 N N N 32.283 21.183 25.119 0.789  -0.046 -0.266 S8   MO9 11 
MO9 O11  O11  O 0 1 N N N 34.956 22.760 24.931 -2.256 -0.228 -0.165 O11  MO9 12 
MO9 O13  O13  O 0 1 N N N 31.390 20.087 25.034 0.275  -1.324 -0.612 O13  MO9 13 
MO9 O14  O14  O 0 1 N N N 31.906 21.995 26.263 1.195  0.209  1.072  O14  MO9 14 
MO9 N15  N15  N 0 1 N N N 36.755 20.896 27.209 -2.390 3.446  -0.165 N15  MO9 15 
MO9 O16  O16  O 0 1 N N N 36.887 20.711 24.949 -3.713 1.822  -0.895 O16  MO9 16 
MO9 C17  C17  C 0 1 N N N 38.075 20.358 27.600 -3.351 4.474  -0.576 C17  MO9 17 
MO9 C18  C18  C 0 1 N N N 39.079 21.433 27.593 -2.817 5.805  -0.245 C18  MO9 18 
MO9 C19  C19  C 0 1 N N N 35.599 23.914 25.359 -2.966 -0.822 0.812  C19  MO9 19 
MO9 N20  N20  N 0 1 N N N 35.807 24.958 24.472 -3.501 -2.043 0.610  N20  MO9 20 
MO9 O21  O21  O 0 1 N N N 35.978 24.029 26.524 -3.126 -0.257 1.876  O21  MO9 21 
MO9 C22  C22  C 0 1 N N N 36.568 26.201 24.854 -4.283 -2.718 1.660  C22  MO9 22 
MO9 C23  C23  C 0 1 N N N 37.526 26.713 23.716 -5.568 -3.260 1.024  C23  MO9 23 
MO9 O24  O24  O 0 1 N N N 36.873 26.754 22.425 -5.237 -4.110 -0.074 O24  MO9 24 
MO9 C25  C25  C 0 1 N N N 36.375 25.453 22.055 -4.691 -3.292 -1.107 C25  MO9 25 
MO9 C26  C26  C 0 1 N N N 35.289 24.955 23.067 -3.330 -2.750 -0.671 C26  MO9 26 
MO9 O27  O27  O 0 1 N N N 31.527 24.378 25.204 4.216  0.897  0.474  O27  MO9 27 
MO9 C28  C28  C 0 1 N N N 32.072 25.686 25.457 5.354  0.932  1.338  C28  MO9 28 
MO9 F29  F29  F 0 1 N N N 33.089 25.587 26.385 6.523  0.881  0.571  F29  MO9 29 
MO9 F30  F30  F 0 1 N N N 31.144 26.424 25.985 5.315  -0.167 2.204  F30  MO9 30 
MO9 N31  N31  N 0 1 N N N 39.862 22.288 27.577 -2.405 6.832  0.011  N31  MO9 31 
MO9 H3   H3   H 0 1 N N N 30.105 21.725 21.743 2.617  -2.015 -2.580 H3   MO9 32 
MO9 H4   H4   H 0 1 N N N 28.018 23.049 21.458 4.487  -3.567 -2.191 H4   MO9 33 
MO9 H5   H5   H 0 1 N N N 27.577 25.011 22.927 6.229  -3.011 -0.544 H5   MO9 34 
MO9 H6   H6   H 0 1 N N N 29.212 25.648 24.684 6.106  -0.901 0.717  H6   MO9 35 
MO9 H71  1H7  H 0 1 N N N 32.988 22.790 23.493 2.487  1.385  -1.197 H71  MO9 36 
MO9 H72  2H7  H 0 1 N N N 32.156 21.342 22.719 1.820  0.274  -2.418 H72  MO9 37 
MO9 H91  1H9  H 0 1 N N N 34.312 20.094 24.352 0.032  2.214  -0.611 H91  MO9 38 
MO9 H92  2H9  H 0 1 N N N 33.935 19.671 26.052 -0.635 1.103  -1.831 H92  MO9 39 
MO9 H10  H10  H 0 1 N N N 34.551 21.985 26.778 -1.446 1.211  1.109  H10  MO9 40 
MO9 HN15 HN15 H 0 0 N N N 36.160 21.192 27.956 -1.555 3.704  0.254  HN15 MO9 41 
MO9 H171 1H17 H 0 0 N N N 38.374 19.579 26.883 -3.518 4.406  -1.651 H171 MO9 42 
MO9 H172 2H17 H 0 0 N N N 38.008 19.930 28.611 -4.294 4.320  -0.051 H172 MO9 43 
MO9 H221 1H22 H 0 0 N N N 37.193 25.951 25.724 -3.704 -3.542 2.078  H221 MO9 44 
MO9 H222 2H22 H 0 0 N N N 35.841 26.996 25.076 -4.534 -2.007 2.447  H222 MO9 45 
MO9 H231 1H23 H 0 0 N N N 38.371 26.012 23.645 -6.129 -3.828 1.766  H231 MO9 46 
MO9 H232 2H23 H 0 0 N N N 37.860 27.729 23.971 -6.176 -2.428 0.668  H232 MO9 47 
MO9 H251 1H25 H 0 0 N N N 37.214 24.742 22.064 -4.573 -3.884 -2.015 H251 MO9 48 
MO9 H252 2H25 H 0 0 N N N 35.927 25.515 21.052 -5.364 -2.457 -1.304 H252 MO9 49 
MO9 H261 1H26 H 0 0 N N N 34.427 25.637 23.014 -2.948 -2.062 -1.425 H261 MO9 50 
MO9 H262 2H26 H 0 0 N N N 34.998 23.929 22.798 -2.631 -3.576 -0.537 H262 MO9 51 
MO9 H28  H28  H 0 1 N N N 32.444 26.115 24.515 5.340  1.853  1.919  H28  MO9 52 
# 
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 
MO9 C1  C2   DOUB Y N 1  
MO9 C1  C6   SING Y N 2  
MO9 C1  O27  SING N N 3  
MO9 C2  C3   SING Y N 4  
MO9 C2  C7   SING N N 5  
MO9 C3  C4   DOUB Y N 6  
MO9 C3  H3   SING N N 7  
MO9 C4  C5   SING Y N 8  
MO9 C4  H4   SING N N 9  
MO9 C5  C6   DOUB Y N 10 
MO9 C5  H5   SING N N 11 
MO9 C6  H6   SING N N 12 
MO9 C7  S8   SING N N 13 
MO9 C7  H71  SING N N 14 
MO9 C7  H72  SING N N 15 
MO9 C9  C10  SING N N 16 
MO9 C9  S8   SING N N 17 
MO9 C9  H91  SING N N 18 
MO9 C9  H92  SING N N 19 
MO9 C10 C12  SING N N 20 
MO9 C10 O11  SING N N 21 
MO9 C10 H10  SING N N 22 
MO9 C12 N15  SING N N 23 
MO9 C12 O16  DOUB N N 24 
MO9 S8  O13  DOUB N N 25 
MO9 S8  O14  DOUB N N 26 
MO9 O11 C19  SING N N 27 
MO9 N15 C17  SING N N 28 
MO9 N15 HN15 SING N N 29 
MO9 C17 C18  SING N N 30 
MO9 C17 H171 SING N N 31 
MO9 C17 H172 SING N N 32 
MO9 C18 N31  TRIP N N 33 
MO9 C19 N20  SING N N 34 
MO9 C19 O21  DOUB N N 35 
MO9 N20 C22  SING N N 36 
MO9 N20 C26  SING N N 37 
MO9 C22 C23  SING N N 38 
MO9 C22 H221 SING N N 39 
MO9 C22 H222 SING N N 40 
MO9 C23 O24  SING N N 41 
MO9 C23 H231 SING N N 42 
MO9 C23 H232 SING N N 43 
MO9 O24 C25  SING N N 44 
MO9 C25 C26  SING N N 45 
MO9 C25 H251 SING N N 46 
MO9 C25 H252 SING N N 47 
MO9 C26 H261 SING N N 48 
MO9 C26 H262 SING N N 49 
MO9 O27 C28  SING N N 50 
MO9 C28 F29  SING N N 51 
MO9 C28 F30  SING N N 52 
MO9 C28 H28  SING N N 53 
# 
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 
MO9 SMILES           ACDLabs              10.04 O=C(OC(C(=O)NCC#N)CS(=O)(=O)Cc1ccccc1OC(F)F)N2CCOCC2                                                                                                            
MO9 InChI            InChI                1.02b InChI=1/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1/f/h22H 
MO9 InChIKey         InChI                1.02b YKWHKILAGONYKL-ALGICJAMDQ                                                                                                                                       
MO9 SMILES_CANONICAL CACTVS               3.341 FC(F)Oc1ccccc1C[S](=O)(=O)C[C@H](OC(=O)N2CCOCC2)C(=O)NCC#N                                                                                                      
MO9 SMILES           CACTVS               3.341 FC(F)Oc1ccccc1C[S](=O)(=O)C[CH](OC(=O)N2CCOCC2)C(=O)NCC#N                                                                                                       
MO9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CS(=O)(=O)C[C@@H](C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F                                                                                                   
MO9 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CS(=O)(=O)CC(C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F                                                                                                        
# 
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 
MO9 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-2-[(cyanomethyl)amino]-1-({[2-(difluoromethoxy)benzyl]sulfonyl}methyl)-2-oxoethyl morpholine-4-carboxylate"      
MO9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxo-propan-2-yl] morpholine-4-carboxylate" 
# 
