data_744
# 
_chem_comp.id                                    744 
_chem_comp.name                                  (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H23 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        334.840 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     744 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
744 C1   C1   C  0 1 N N N 44.266 53.318 58.186 -1.712 1.547  -2.415 C1   744 1  
744 C2   C2   C  0 1 N N N 43.351 52.153 58.523 -0.909 2.235  -3.518 C2   744 2  
744 C3   C3   C  0 1 N N N 41.789 52.337 58.314 0.598  2.130  -3.259 C3   744 3  
744 C4   C4   C  0 1 N N N 41.250 53.615 58.966 0.961  2.680  -1.875 C4   744 4  
744 C5   C5   C  0 1 N N N 42.010 54.815 58.243 0.155  1.992  -0.774 C5   744 5  
744 C6   C6   C  0 1 N N N 43.624 54.753 58.302 -1.346 2.083  -1.034 C6   744 6  
744 C7   C7   C  0 1 N N N 40.035 50.741 58.178 2.244  2.298  -5.178 C7   744 7  
744 C8   C8   C  0 1 N N N 39.037 50.340 59.066 2.673  3.389  -6.133 C8   744 8  
744 C9   C9   C  0 1 N N S 39.489 50.217 60.401 2.210  4.675  -5.462 C9   744 9  
744 C10  C10  C  0 1 N N N 41.049 50.572 60.376 1.069  4.257  -4.557 C10  744 10 
744 N11  N11  N  0 1 N N N 41.288 50.917 58.782 1.331  2.860  -4.291 N11  744 11 
744 C12  C12  C  0 1 N N N 38.863 51.260 61.242 3.345  5.223  -4.612 C12  744 12 
744 N13  N13  N  0 1 N N N 37.639 50.723 61.935 3.246  6.601  -4.473 N13  744 13 
744 O14  O14  O  0 1 N N N 39.299 52.380 61.263 4.196  4.474  -4.143 O14  744 14 
744 O15  O15  O  0 1 N N N 39.732 50.891 56.990 2.625  1.138  -5.236 O15  744 15 
744 C15  C15  C  0 1 Y N N 36.751 51.110 62.366 4.114  7.459  -3.757 C15  744 16 
744 C20  C20  C  0 1 Y N N 35.458 50.479 62.400 3.627  8.623  -3.183 C20  744 17 
744 C23  C23  C  0 1 N N N 35.245 49.121 61.788 2.189  9.014  -3.295 C23  744 18 
744 C19  C19  C  0 1 Y N N 34.338 51.161 63.035 4.498  9.456  -2.481 C19  744 19 
744 C18  C18  C  0 1 Y N N 34.522 52.479 63.634 5.846  9.115  -2.362 C18  744 20 
744 C17  C17  C  0 1 Y N N 35.817 53.112 63.606 6.322  7.940  -2.945 C17  744 21 
744 CL1  CL1  CL 0 0 N N N 36.088 54.698 64.325 7.984  7.520  -2.797 CL1  744 22 
744 C16  C16  C  0 1 Y N N 36.904 52.437 62.984 5.450  7.107  -3.647 C16  744 23 
744 HN13 HN13 H  0 0 N N N 37.673 49.726 62.009 2.463  7.060  -4.934 HN13 744 24 
744 H9   H9   H  0 1 N N N 39.259 49.213 60.788 1.931  5.458  -6.173 H9   744 25 
744 H101 1H10 H  0 0 N N N 41.671 49.731 60.716 1.026  4.811  -3.614 H101 744 26 
744 H102 2H10 H  0 0 N N N 41.328 51.392 61.054 0.104  4.322  -5.070 H102 744 27 
744 H81  1H8  H  0 1 N N N 38.235 51.092 59.043 3.754  3.347  -6.292 H81  744 28 
744 H82  2H8  H  0 1 N N N 38.693 49.346 58.744 2.151  3.232  -7.083 H82  744 29 
744 H3   H3   H  0 1 N N N 41.416 52.553 57.302 0.916  1.084  -3.338 H3   744 30 
744 H41  1H4  H  0 1 N N N 41.453 53.618 60.047 0.775  3.761  -1.841 H41  744 31 
744 H42  2H4  H  0 1 N N N 40.159 53.699 58.854 2.032  2.543  -1.687 H42  744 32 
744 H4   H4   H  0 1 N N N 41.471 55.629 57.736 0.390  2.448  0.194  H4   744 33 
744 H5   H5   H  0 1 N N N 41.482 55.616 57.747 0.451  0.938  -0.711 H5   744 34 
744 H7   H7   H  0 1 N N N 44.236 55.659 58.420 -1.889 1.522  -0.265 H7   744 35 
744 H6   H6   H  0 1 N N N 44.227 55.642 58.414 -1.666 3.129  -0.953 H6   744 36 
744 H8   H8   H  0 1 N N N 45.314 53.169 57.887 -1.526 0.466  -2.449 H8   744 37 
744 H1   H1   H  0 1 N N N 45.293 53.172 57.885 -2.784 1.692  -2.595 H1   744 38 
744 H2   H2   H  0 1 N N N 43.754 51.223 58.896 -1.155 1.784  -4.487 H2   744 39 
744 H10  H10  H  0 1 N N N 43.751 51.194 58.884 -1.207 3.290  -3.581 H10  744 40 
744 H19  H19  H  0 1 N N N 33.367 50.689 63.063 4.137  10.373 -2.023 H19  744 41 
744 H18  H18  H  0 1 N N N 33.687 52.981 64.099 6.513  9.773  -1.812 H18  744 42 
744 H16  H16  H  0 1 N N N 37.873 52.914 62.965 5.820  6.190  -4.102 H16  744 43 
744 H231 1H23 H  0 0 N N N 35.193 49.216 60.693 1.580  8.144  -3.563 H231 744 44 
744 H232 2H23 H  0 0 N N N 36.082 48.461 62.059 1.816  9.424  -2.349 H232 744 45 
744 H233 3H23 H  0 0 N N N 34.304 48.693 62.164 2.048  9.789  -4.058 H233 744 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 
744 C1  C6   SING N N 1  
744 C1  H8   SING N N 2  
744 C1  H1   SING N N 3  
744 C1  C2   SING N N 4  
744 C2  C3   SING N N 5  
744 C2  H2   SING N N 6  
744 C2  H10  SING N N 7  
744 C3  N11  SING N N 8  
744 C3  H3   SING N N 9  
744 C3  C4   SING N N 10 
744 C4  H41  SING N N 11 
744 C4  H42  SING N N 12 
744 C4  C5   SING N N 13 
744 C5  H4   SING N N 14 
744 C5  H5   SING N N 15 
744 C5  C6   SING N N 16 
744 C6  H7   SING N N 17 
744 C6  H6   SING N N 18 
744 C7  N11  SING N N 19 
744 C7  O15  DOUB N N 20 
744 C7  C8   SING N N 21 
744 C8  C9   SING N N 22 
744 C8  H81  SING N N 23 
744 C8  H82  SING N N 24 
744 C9  C12  SING N N 25 
744 C9  H9   SING N N 26 
744 C9  C10  SING N N 27 
744 C10 H101 SING N N 28 
744 C10 H102 SING N N 29 
744 C10 N11  SING N N 30 
744 C12 N13  SING N N 31 
744 C12 O14  DOUB N N 32 
744 N13 HN13 SING N N 33 
744 N13 C15  SING N N 34 
744 C15 C20  DOUB Y N 35 
744 C15 C16  SING Y N 36 
744 C20 C19  SING Y N 37 
744 C20 C23  SING N N 38 
744 C23 H231 SING N N 39 
744 C23 H232 SING N N 40 
744 C23 H233 SING N N 41 
744 C19 H19  SING N N 42 
744 C19 C18  DOUB Y N 43 
744 C18 H18  SING N N 44 
744 C18 C17  SING Y N 45 
744 C17 CL1  SING N N 46 
744 C17 C16  DOUB Y N 47 
744 C16 H16  SING N N 48 
# 
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 
744 SMILES           ACDLabs              10.04 Clc1cc(c(cc1)C)NC(=O)C3CC(=O)N(C2CCCCC2)C3                                                                                                           
744 InChI            InChI                1.02b InChI=1/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1/f/h20H 
744 InChIKey         InChI                1.02b RJWMDETWDDESBP-RXIVIDBTDK                                                                                                                            
744 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(Cl)cc1NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2                                                                                                        
744 SMILES           CACTVS               3.341 Cc1ccc(Cl)cc1NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2                                                                                                          
744 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3)Cl                                                                                                         
744 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)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 
744 "SYSTEMATIC NAME" ACDLabs              10.04 (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide   
744 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-N-(5-chloro-2-methyl-phenyl)-1-cyclohexyl-5-oxo-pyrrolidine-3-carboxamide 
# 
