data_0MN
# 
_chem_comp.id                                    0MN 
_chem_comp.name                                  "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-02 
_chem_comp.pdbx_modified_date                    2013-04-03 
_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                        390.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0MN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4DW6 
_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 
0MN O3  O3  O 0 1 N N N 27.944 -12.951 -7.683  1.689   -0.562 0.057  O3  0MN 1  
0MN C8  C8  C 0 1 N N N 28.189 -13.397 -6.500  2.016   0.586  0.269  C8  0MN 2  
0MN C7  C7  C 0 1 N N N 28.820 -14.722 -6.287  3.475   0.964  0.285  C7  0MN 3  
0MN O2  O2  O 0 1 N N N 29.017 -15.361 -7.589  4.270   -0.195 0.027  O2  0MN 4  
0MN C6  C6  C 0 1 Y N N 29.883 -16.448 -7.706  5.618   -0.026 0.007  C6  0MN 5  
0MN C5  C5  C 0 1 Y N N 30.444 -17.092 -6.606  6.164   1.230  0.230  C5  0MN 6  
0MN C4  C4  C 0 1 Y N N 31.275 -18.228 -6.773  7.535   1.402  0.210  C4  0MN 7  
0MN C3  C3  C 0 1 Y N N 31.678 -18.687 -8.050  8.366   0.325  -0.034 C3  0MN 8  
0MN C22 C22 C 0 1 Y N N 30.292 -16.845 -8.961  6.450   -1.110 -0.232 C22 0MN 9  
0MN C2  C2  C 0 1 Y N N 31.161 -17.946 -9.136  7.824   -0.933 -0.258 C2  0MN 10 
0MN O1  O1  O 0 1 N N N 31.434 -18.294 -10.453 8.642   -1.993 -0.492 O1  0MN 11 
0MN C1  C1  C 0 1 N N N 32.369 -19.359 -10.762 10.048  -1.738 -0.505 C1  0MN 12 
0MN N1  N1  N 0 1 N N N 27.846 -12.805 -5.372  1.074   1.526  0.484  N1  0MN 13 
0MN C9  C9  C 0 1 Y N N 27.717 -11.478 -5.152  -0.279  1.198  0.368  C9  0MN 14 
0MN C14 C14 C 0 1 Y N N 27.478 -10.569 -6.179  -0.724  -0.060 0.758  C14 0MN 15 
0MN C13 C13 C 0 1 Y N N 27.404 -9.240  -5.818  -2.057  -0.387 0.646  C13 0MN 16 
0MN C12 C12 C 0 1 Y N N 27.495 -8.770  -4.490  -2.963  0.547  0.138  C12 0MN 17 
0MN C11 C11 C 0 1 Y N N 27.679 -9.662  -3.461  -2.513  1.810  -0.253 C11 0MN 18 
0MN C10 C10 C 0 1 Y N N 27.805 -11.014 -3.805  -1.179  2.132  -0.132 C10 0MN 19 
0MN C15 C15 C 0 1 Y N N 27.429 -7.394  -4.263  -4.394  0.200  0.015  C15 0MN 20 
0MN S   S   S 0 1 Y N N 27.447 -6.723  -2.626  -5.638  1.276  -0.604 S   0MN 21 
0MN C21 C21 C 0 1 Y N N 27.424 -5.171  -3.188  -6.858  0.030  -0.356 C21 0MN 22 
0MN C16 C16 C 0 1 Y N N 27.343 -5.100  -4.610  -6.231  -1.103 0.176  C16 0MN 23 
0MN N2  N2  N 0 1 Y N N 27.325 -6.379  -5.172  -4.907  -0.938 0.343  N2  0MN 24 
0MN C20 C20 C 0 1 Y N N 27.426 -4.007  -2.399  -8.230  0.025  -0.597 C20 0MN 25 
0MN C19 C19 C 0 1 Y N N 27.352 -2.745  -3.050  -8.977  -1.096 -0.311 C19 0MN 26 
0MN C18 C18 C 0 1 Y N N 27.265 -2.642  -4.447  -8.363  -2.223 0.217  C18 0MN 27 
0MN C17 C17 C 0 1 Y N N 27.246 -3.828  -5.217  -7.023  -2.238 0.457  C17 0MN 28 
0MN H1  H1  H 0 1 N N N 28.166 -15.348 -5.662  3.665   1.713  -0.484 H1  0MN 29 
0MN H2  H2  H 0 1 N N N 29.791 -14.594 -5.787  3.734   1.372  1.262  H2  0MN 30 
0MN H3  H3  H 0 1 N N N 30.243 -16.721 -5.612  5.517   2.073  0.421  H3  0MN 31 
0MN H4  H4  H 0 1 N N N 31.612 -18.761 -5.896  7.958   2.381  0.383  H4  0MN 32 
0MN H5  H5  H 0 1 N N N 32.330 -19.538 -8.184  9.437   0.462  -0.050 H5  0MN 33 
0MN H6  H6  H 0 1 N N N 29.942 -16.304 -9.828  6.027   -2.089 -0.402 H6  0MN 34 
0MN H7  H7  H 0 1 N N N 32.444 -19.477 -11.853 10.278  -1.013 -1.285 H7  0MN 35 
0MN H8  H8  H 0 1 N N N 33.358 -19.109 -10.351 10.354  -1.340 0.463  H8  0MN 36 
0MN H9  H9  H 0 1 N N N 32.014 -20.299 -10.315 10.584  -2.666 -0.702 H9  0MN 37 
0MN H10 H10 H 0 1 N N N 27.661 -13.405 -4.594  1.336   2.430  0.719  H10 0MN 38 
0MN H11 H11 H 0 1 N N N 27.357 -10.888 -7.204  -0.023  -0.783 1.151  H11 0MN 39 
0MN H12 H12 H 0 1 N N N 27.267 -8.511  -6.603  -2.402  -1.364 0.949  H12 0MN 40 
0MN H13 H13 H 0 1 N N N 27.724 -9.335  -2.433  -3.211  2.535  -0.646 H13 0MN 41 
0MN H14 H14 H 0 1 N N N 27.976 -11.735 -3.019  -0.831  3.110  -0.430 H14 0MN 42 
0MN H15 H15 H 0 1 N N N 27.482 -4.070  -1.322  -8.709  0.902  -1.007 H15 0MN 43 
0MN H16 H16 H 0 1 N N N 27.363 -1.844  -2.455  -10.041 -1.098 -0.497 H16 0MN 44 
0MN H17 H17 H 0 1 N N N 27.214 -1.675  -4.925  -8.955  -3.098 0.439  H17 0MN 45 
0MN H18 H18 H 0 1 N N N 27.155 -3.760  -6.291  -6.562  -3.124 0.868  H18 0MN 46 
# 
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 
0MN C1  O1  SING N N 1  
0MN O1  C2  SING N N 2  
0MN C2  C22 DOUB Y N 3  
0MN C2  C3  SING Y N 4  
0MN C22 C6  SING Y N 5  
0MN C3  C4  DOUB Y N 6  
0MN C6  O2  SING N N 7  
0MN C6  C5  DOUB Y N 8  
0MN O3  C8  DOUB N N 9  
0MN O2  C7  SING N N 10 
0MN C4  C5  SING Y N 11 
0MN C8  C7  SING N N 12 
0MN C8  N1  SING N N 13 
0MN C14 C13 DOUB Y N 14 
0MN C14 C9  SING Y N 15 
0MN C13 C12 SING Y N 16 
0MN N1  C9  SING N N 17 
0MN C17 C16 DOUB Y N 18 
0MN C17 C18 SING Y N 19 
0MN N2  C16 SING Y N 20 
0MN N2  C15 DOUB Y N 21 
0MN C9  C10 DOUB Y N 22 
0MN C16 C21 SING Y N 23 
0MN C12 C15 SING N N 24 
0MN C12 C11 DOUB Y N 25 
0MN C18 C19 DOUB Y N 26 
0MN C15 S   SING Y N 27 
0MN C10 C11 SING Y N 28 
0MN C21 S   SING Y N 29 
0MN C21 C20 DOUB Y N 30 
0MN C19 C20 SING Y N 31 
0MN C7  H1  SING N N 32 
0MN C7  H2  SING N N 33 
0MN C5  H3  SING N N 34 
0MN C4  H4  SING N N 35 
0MN C3  H5  SING N N 36 
0MN C22 H6  SING N N 37 
0MN C1  H7  SING N N 38 
0MN C1  H8  SING N N 39 
0MN C1  H9  SING N N 40 
0MN N1  H10 SING N N 41 
0MN C14 H11 SING N N 42 
0MN C13 H12 SING N N 43 
0MN C11 H13 SING N N 44 
0MN C10 H14 SING N N 45 
0MN C20 H15 SING N N 46 
0MN C19 H16 SING N N 47 
0MN C18 H17 SING N N 48 
0MN C17 H18 SING N N 49 
# 
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 
0MN SMILES           ACDLabs              12.01 "O=C(Nc3ccc(c1nc2ccccc2s1)cc3)COc4cccc(OC)c4"                                                                                            
0MN InChI            InChI                1.03  "InChI=1S/C22H18N2O3S/c1-26-17-5-4-6-18(13-17)27-14-21(25)23-16-11-9-15(10-12-16)22-24-19-7-2-3-8-20(19)28-22/h2-13H,14H2,1H3,(H,23,25)" 
0MN InChIKey         InChI                1.03  FYJKPCFYYJGKDO-UHFFFAOYSA-N                                                                                                              
0MN SMILES_CANONICAL CACTVS               3.370 "COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccccc4n3)c1"                                                                                            
0MN SMILES           CACTVS               3.370 "COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccccc4n3)c1"                                                                                            
0MN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)OCC(=O)Nc2ccc(cc2)c3nc4ccccc4s3"                                                                                            
0MN SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)OCC(=O)Nc2ccc(cc2)c3nc4ccccc4s3"                                                                                            
# 
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 
0MN "SYSTEMATIC NAME" ACDLabs              12.01 "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide"  
0MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0MN "Create component" 2012-03-02 RCSB 
0MN "Modify name"      2013-04-03 RCSB 
# 
