data_S11
# 
_chem_comp.id                                    S11 
_chem_comp.name                                  "5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 Cl2 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-29 
_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                        451.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S11 
_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        1EP4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
S11 N1   N1   N  0 1 Y N N 1.561  -42.508 24.089 2.338  0.296  -1.481 N1   S11 1  
S11 C2   C2   C  0 1 Y N N 1.758  -42.992 25.419 2.154  0.715  -0.220 C2   S11 2  
S11 C3   C3   C  0 1 Y N N 0.793  -42.328 26.099 1.017  1.451  -0.182 C3   S11 3  
S11 N4   N4   N  0 1 Y N N 0.107  -41.555 25.275 0.521  1.475  -1.460 N4   S11 4  
S11 C5   C5   C  0 1 Y N N 0.604  -41.692 24.069 1.370  0.743  -2.232 C5   S11 5  
S11 C6   C6   C  0 1 Y N N 1.473  -41.268 28.640 0.042  0.830  2.256  C6   S11 6  
S11 S1   S1   S  0 1 N N N 0.465  -42.481 27.847 0.319  2.236  1.231  S1   S11 7  
S11 C7   C7   C  0 1 Y N N 1.254  -41.043 30.009 -0.518 0.987  3.518  C7   S11 8  
S11 C8   C8   C  0 1 Y N N 2.073  -40.149 30.733 -0.734 -0.117 4.319  C8   S11 9  
S11 CL1  CL1  CL 0 0 N N N 1.814  -39.932 32.445 -1.435 0.078  5.895  CL1  S11 10 
S11 C9   C9   C  0 1 Y N N 3.099  -39.431 30.072 -0.394 -1.380 3.866  C9   S11 11 
S11 C10  C10  C  0 1 Y N N 3.332  -39.644 28.697 0.163  -1.540 2.609  C10  S11 12 
S11 CL2  CL2  CL 0 0 N N N 4.640  -38.796 27.921 0.589  -3.125 2.045  CL2  S11 13 
S11 C11  C11  C  0 1 Y N N 2.503  -40.548 27.966 0.377  -0.439 1.801  C11  S11 14 
S11 C12  C12  C  0 1 N N N 2.797  -44.003 25.854 3.052  0.414  0.951  C12  S11 15 
S11 C13  C13  C  0 1 N N N 2.440  -45.400 25.282 3.126  -1.099 1.162  C13  S11 16 
S11 C14  C14  C  0 1 N N N 4.190  -43.539 25.366 4.454  0.959  0.673  C14  S11 17 
S11 C15  C15  C  0 1 N N N -0.973 -40.640 25.682 -0.696 2.155  -1.908 C15  S11 18 
S11 C16  C16  C  0 1 Y N N -2.323 -41.367 25.932 -1.870 1.217  -1.784 C16  S11 19 
S11 C21  C21  C  0 1 Y N N -3.237 -40.844 26.891 -2.614 1.163  -0.615 C21  S11 20 
S11 C20  C20  C  0 1 Y N N -4.486 -41.484 27.099 -3.684 0.291  -0.538 C20  S11 21 
S11 N19  N19  N  0 1 Y N N -4.815 -42.599 26.379 -3.998 -0.482 -1.558 N19  S11 22 
S11 C18  C18  C  0 1 Y N N -3.963 -43.136 25.447 -3.312 -0.458 -2.684 C18  S11 23 
S11 C17  C17  C  0 1 Y N N -2.702 -42.534 25.203 -2.234 0.392  -2.837 C17  S11 24 
S11 CA   CA   C  0 1 N N N 0.147  -41.012 22.797 1.216  0.489  -3.710 CA   S11 25 
S11 O22  O22  O  0 1 N N N -1.279 -41.144 22.694 0.439  -0.719 -3.915 O22  S11 26 
S11 C23  C23  C  0 1 N N N -1.747 -42.144 21.901 0.173  -1.144 -5.165 C23  S11 27 
S11 N24  N24  N  0 1 N N N -2.952 -41.862 21.362 -0.548 -2.266 -5.355 N24  S11 28 
S11 O25  O25  O  0 1 N N N -1.165 -43.204 21.717 0.583  -0.516 -6.120 O25  S11 29 
S11 H7   H7   H  0 1 N N N 0.432  -41.572 30.519 -0.783 1.972  3.872  H7   S11 30 
S11 H9   H9   H  0 1 N N N 3.716  -38.705 30.628 -0.564 -2.242 4.494  H9   S11 31 
S11 H11  H11  H  0 1 N N N 2.657  -40.689 26.883 0.813  -0.564 0.821  H11  S11 32 
S11 H12  H12  H  0 1 N N N 2.815  -44.080 26.966 2.650  0.887  1.848  H12  S11 33 
S11 H131 1H13 H  0 0 N N N 3.205  -46.144 25.602 3.775  -1.316 2.010  H131 S11 34 
S11 H132 2H13 H  0 0 N N N 1.406  -45.714 25.558 2.127  -1.487 1.361  H132 S11 35 
S11 H133 3H13 H  0 0 N N N 2.311  -45.379 24.174 3.528  -1.571 0.266  H133 S11 36 
S11 H141 1H14 H  0 0 N N N 4.955  -44.283 25.686 4.856  0.487  -0.223 H141 S11 37 
S11 H142 2H14 H  0 0 N N N 4.213  -43.352 24.266 4.402  2.037  0.523  H142 S11 38 
S11 H143 3H14 H  0 0 N N N 4.435  -42.505 25.705 5.104  0.741  1.520  H143 S11 39 
S11 H151 1H15 H  0 0 N N N -0.672 -40.041 26.573 -0.869 3.036  -1.291 H151 S11 40 
S11 H152 2H15 H  0 0 N N N -1.096 -39.815 24.941 -0.582 2.456  -2.950 H152 S11 41 
S11 H21  H21  H  0 1 N N N -2.977 -39.943 27.472 -2.362 1.795  0.223  H21  S11 42 
S11 H20  H20  H  0 1 N N N -5.215 -41.107 27.835 -4.269 0.244  0.368  H20  S11 43 
S11 H18  H18  H  0 1 N N N -4.287 -44.038 24.901 -3.599 -1.108 -3.498 H18  S11 44 
S11 H17  H17  H  0 1 N N N -2.021 -42.969 24.452 -1.676 0.407  -3.762 H17  S11 45 
S11 HA1  1HA  H  0 1 N N N 0.483  -39.950 22.735 0.704  1.333  -4.172 HA1  S11 46 
S11 HA2  2HA  H  0 1 N N N 0.677  -41.394 21.893 2.201  0.369  -4.162 HA2  S11 47 
S11 H241 1H24 H  0 0 N N N -3.437 -40.978 21.515 -0.740 -2.573 -6.255 H241 S11 48 
S11 H242 2H24 H  0 0 N N N -3.303 -42.612 20.767 -0.876 -2.767 -4.592 H242 S11 49 
# 
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 
S11 N1  C2   SING Y N 1  
S11 N1  C5   DOUB Y N 2  
S11 C2  C3   DOUB Y N 3  
S11 C2  C12  SING N N 4  
S11 C3  N4   SING Y N 5  
S11 C3  S1   SING N N 6  
S11 N4  C5   SING Y N 7  
S11 N4  C15  SING N N 8  
S11 C5  CA   SING N N 9  
S11 C6  S1   SING N N 10 
S11 C6  C7   DOUB Y N 11 
S11 C6  C11  SING Y N 12 
S11 C7  C8   SING Y N 13 
S11 C7  H7   SING N N 14 
S11 C8  CL1  SING N N 15 
S11 C8  C9   DOUB Y N 16 
S11 C9  C10  SING Y N 17 
S11 C9  H9   SING N N 18 
S11 C10 CL2  SING N N 19 
S11 C10 C11  DOUB Y N 20 
S11 C11 H11  SING N N 21 
S11 C12 C13  SING N N 22 
S11 C12 C14  SING N N 23 
S11 C12 H12  SING N N 24 
S11 C13 H131 SING N N 25 
S11 C13 H132 SING N N 26 
S11 C13 H133 SING N N 27 
S11 C14 H141 SING N N 28 
S11 C14 H142 SING N N 29 
S11 C14 H143 SING N N 30 
S11 C15 C16  SING N N 31 
S11 C15 H151 SING N N 32 
S11 C15 H152 SING N N 33 
S11 C16 C21  DOUB Y N 34 
S11 C16 C17  SING Y N 35 
S11 C21 C20  SING Y N 36 
S11 C21 H21  SING N N 37 
S11 C20 N19  DOUB Y N 38 
S11 C20 H20  SING N N 39 
S11 N19 C18  SING Y N 40 
S11 C18 C17  DOUB Y N 41 
S11 C18 H18  SING N N 42 
S11 C17 H17  SING N N 43 
S11 CA  O22  SING N N 44 
S11 CA  HA1  SING N N 45 
S11 CA  HA2  SING N N 46 
S11 O22 C23  SING N N 47 
S11 C23 N24  SING N N 48 
S11 C23 O25  DOUB N N 49 
S11 N24 H241 SING N N 50 
S11 N24 H242 SING N N 51 
# 
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 
S11 SMILES           ACDLabs              10.04 O=C(OCc2nc(c(Sc1cc(Cl)cc(Cl)c1)n2Cc3ccncc3)C(C)C)N                                                                                                       
S11 InChI            InChI                1.02b InChI=1/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)/f/h23H2 
S11 InChIKey         InChI                1.02b YQXCVAGCMNFUMQ-TWSYTRIPCH                                                                                                                                
S11 SMILES_CANONICAL CACTVS               3.341 CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3                                                                                                       
S11 SMILES           CACTVS               3.341 CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3                                                                                                       
S11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl                                                                                                     
S11 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl                                                                                                     
# 
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 
S11 "SYSTEMATIC NAME" ACDLabs              10.04 "{5-[(3,5-dichlorophenyl)sulfanyl]-4-(1-methylethyl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate" 
S11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate"           
# 
