data_641
# 
_chem_comp.id                                    641 
_chem_comp.name                                  (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-14 
_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                        355.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     641 
_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 
641 C1   C1   C  0 1 N N N 4.412  31.194 58.610 -1.712 1.547 -2.415 C1   641 1  
641 C2   C2   C  0 1 N N N 5.306  32.381 58.927 -0.909 2.235 -3.518 C2   641 2  
641 C3   C3   C  0 1 N N N 6.867  32.215 58.684 0.598  2.130 -3.259 C3   641 3  
641 C4   C4   C  0 1 N N N 7.453  30.946 59.308 0.961  2.680 -1.875 C4   641 4  
641 C5   C5   C  0 1 N N N 6.679  29.738 58.623 0.155  1.992 -0.774 C5   641 5  
641 C6   C6   C  0 1 N N N 5.080  29.780 58.787 -1.346 2.083 -1.034 C6   641 6  
641 C7   C7   C  0 1 N N N 8.606  33.801 58.493 2.244  2.298 -5.178 C7   641 7  
641 C8   C8   C  0 1 N N N 9.627  34.205 59.357 2.673  3.389 -6.133 C8   641 8  
641 C9   C9   C  0 1 N N S 9.180  34.337 60.704 2.210  4.675 -5.462 C9   641 9  
641 C10  C10  C  0 1 N N N 7.640  33.978 60.716 1.069  4.257 -4.557 C10  641 10 
641 N11  N11  N  0 1 N N N 7.370  33.628 59.131 1.331  2.860 -4.291 N11  641 11 
641 C12  C12  C  0 1 N N N 9.799  33.350 61.609 3.345  5.223 -4.612 C12  641 12 
641 N13  N13  N  0 1 N N N 11.092 33.912 62.176 4.107  6.140 -5.325 N13  641 13 
641 O14  O14  O  0 1 N N N 9.309  32.276 61.808 3.496  4.852 -3.452 O14  641 14 
641 O15  O15  O  0 1 N N N 8.871  33.645 57.299 2.625  1.138 -5.236 O15  641 15 
641 C15  C15  C  0 1 Y N N 11.844 33.464 62.536 5.240  6.856 -4.871 C15  641 16 
641 C20  C20  C  0 1 Y N N 13.040 34.246 62.582 5.690  6.662 -3.575 C20  641 17 
641 C19  C19  C  0 1 Y N N 14.270 33.648 63.122 6.807  7.368 -3.128 C19  641 18 
641 CL2  CL2  CL 0 0 N N N 15.730 34.585 63.186 7.382  7.141 -1.522 CL2  641 19 
641 C18  C18  C  0 1 Y N N 14.264 32.256 63.608 7.458  8.258 -3.982 C18  641 20 
641 C17  C17  C  0 1 Y N N 13.024 31.504 63.539 6.992  8.442 -5.284 C17  641 21 
641 C16  C16  C  0 1 Y N N 11.866 32.114 63.016 5.875  7.736 -5.731 C16  641 22 
641 CL1  CL1  CL 0 0 N N N 12.876 29.862 64.074 7.795  9.540 -6.339 CL1  641 23 
641 HN13 HN13 H  0 0 N N N 11.159 34.910 62.167 3.828  6.328 -6.285 HN13 641 24 
641 H9   H9   H  0 1 N N N 9.428  35.355 61.038 1.931  5.458 -6.173 H9   641 25 
641 H101 1H10 H  0 0 N N N 7.021  34.816 61.068 1.026  4.811 -3.614 H101 641 26 
641 H102 2H10 H  0 0 N N N 7.380  33.159 61.403 0.104  4.322 -5.070 H102 641 27 
641 H81  1H8  H  0 1 N N N 10.428 33.451 59.327 3.754  3.347 -6.292 H81  641 28 
641 H82  2H8  H  0 1 N N N 9.981  35.191 59.022 2.151  3.232 -7.083 H82  641 29 
641 H3   H3   H  0 1 N N N 7.204  31.999 57.659 0.916  1.084 -3.338 H3   641 30 
641 H41  1H4  H  0 1 N N N 7.301  30.940 60.397 0.775  3.761 -1.841 H41  641 31 
641 H42  2H4  H  0 1 N N N 8.539  30.877 59.145 2.032  2.543 -1.687 H42  641 32 
641 H51  1H5  H  0 1 N N N 7.038  28.806 59.084 0.390  2.448 0.194  H51  641 33 
641 H52  2H5  H  0 1 N N N 6.884  29.807 57.545 0.451  0.938 -0.711 H52  641 34 
641 H61  1H6  H  0 1 N N N 4.843  29.428 59.802 -1.889 1.522 -0.265 H61  641 35 
641 H62  2H6  H  0 1 N N N 4.676  29.151 57.980 -1.666 3.129 -0.953 H62  641 36 
641 H4   H4   H  0 1 N N N 3.372  31.321 58.276 -1.526 0.466 -2.449 H4   641 37 
641 H1   H1   H  0 1 N N N 3.389  31.312 58.286 -2.784 1.692 -2.595 H1   641 38 
641 H2   H2   H  0 1 N N N 4.894  33.305 59.304 -1.155 1.784 -4.487 H2   641 39 
641 H5   H5   H  0 1 N N N 4.904  33.326 59.320 -1.207 3.290 -3.581 H5   641 40 
641 H16  H16  H  0 1 N N N 10.954 31.538 62.975 5.510  7.878 -6.747 H16  641 41 
641 H18  H18  H  0 1 N N N 15.161 31.806 64.006 8.329  8.808 -3.634 H18  641 42 
641 H20  H20  H  0 1 N N N 13.040 35.265 62.224 5.181  5.967 -2.910 H20  641 43 
# 
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 
641 C1  C6   SING N N 1  
641 C1  H4   SING N N 2  
641 C1  H1   SING N N 3  
641 C1  C2   SING N N 4  
641 C2  C3   SING N N 5  
641 C2  H2   SING N N 6  
641 C2  H5   SING N N 7  
641 C3  N11  SING N N 8  
641 C3  H3   SING N N 9  
641 C3  C4   SING N N 10 
641 C4  H41  SING N N 11 
641 C4  H42  SING N N 12 
641 C4  C5   SING N N 13 
641 C5  H51  SING N N 14 
641 C5  H52  SING N N 15 
641 C5  C6   SING N N 16 
641 C6  H61  SING N N 17 
641 C6  H62  SING N N 18 
641 C7  N11  SING N N 19 
641 C7  O15  DOUB N N 20 
641 C7  C8   SING N N 21 
641 C8  C9   SING N N 22 
641 C8  H81  SING N N 23 
641 C8  H82  SING N N 24 
641 C9  C12  SING N N 25 
641 C9  H9   SING N N 26 
641 C9  C10  SING N N 27 
641 C10 H101 SING N N 28 
641 C10 H102 SING N N 29 
641 C10 N11  SING N N 30 
641 C12 N13  SING N N 31 
641 C12 O14  DOUB N N 32 
641 N13 HN13 SING N N 33 
641 N13 C15  SING N N 34 
641 C15 C16  DOUB Y N 35 
641 C15 C20  SING Y N 36 
641 C20 C19  DOUB Y N 37 
641 C20 H20  SING N N 38 
641 C19 C18  SING Y N 39 
641 C19 CL2  SING N N 40 
641 C18 C17  DOUB Y N 41 
641 C18 H18  SING N N 42 
641 C17 C16  SING Y N 43 
641 C17 CL1  SING N N 44 
641 C16 H16  SING N N 45 
# 
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 
641 SMILES           ACDLabs              10.04 Clc1cc(cc(Cl)c1)NC(=O)C3CC(=O)N(C2CCCCC2)C3                                                                                                  
641 InChI            InChI                1.02b InChI=1/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1/f/h20H 
641 InChIKey         InChI                1.02b YUFADRZDHJKVOT-ANJWUWRMDC                                                                                                                    
641 SMILES_CANONICAL CACTVS               3.341 Clc1cc(Cl)cc(NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2)c1                                                                                             
641 SMILES           CACTVS               3.341 Clc1cc(Cl)cc(NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2)c1                                                                                               
641 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1Cl)Cl)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3                                                                                              
641 SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3                                                                                                  
# 
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 
641 "SYSTEMATIC NAME" ACDLabs              10.04 (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide  
641 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxo-pyrrolidine-3-carboxamide 
# 
