data_50U
# 
_chem_comp.id                                    50U 
_chem_comp.name                                  (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H32 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-28 
_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                        384.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50U 
_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        2ZDK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
50U N1   N1   N 0 1 N N N -28.218 1.166  15.629 -1.599 1.476  -0.677 N1   50U 1  
50U C1   C1   C 0 1 N N S -27.360 0.692  14.566 -0.149 1.460  -0.924 C1   50U 2  
50U C7   C7   C 0 1 N N N -26.258 1.672  14.255 0.520  0.493  0.018  C7   50U 3  
50U O22  O22  O 0 1 N N N -26.449 2.883  14.299 -0.143 -0.128 0.823  O22  50U 4  
50U N23  N23  N 0 1 N N N -25.172 1.084  13.954 1.855  0.317  -0.033 N23  50U 5  
50U C24  C24  C 0 1 N N N -24.016 1.837  13.533 2.506  -0.623 0.883  C24  50U 6  
50U C25  C25  C 0 1 Y N N -22.891 1.663  14.579 3.990  -0.632 0.622  C25  50U 7  
50U C26  C26  C 0 1 Y N N -23.128 2.008  15.913 4.815  0.245  1.303  C26  50U 8  
50U C27  C27  C 0 1 Y N N -22.106 1.850  16.866 6.175  0.241  1.068  C27  50U 9  
50U C28  C28  C 0 1 Y N N -20.855 1.352  16.484 6.717  -0.650 0.142  C28  50U 10 
50U C21  C21  C 0 1 N N N -19.711 1.155  17.445 8.176  -0.659 -0.114 C21  50U 11 
50U N46  N46  N 0 1 N N N -19.540 1.956  18.433 8.955  0.166  0.526  N46  50U 12 
50U N47  N47  N 0 1 N N N -18.921 0.165  17.241 8.709  -1.540 -1.030 N47  50U 13 
50U C29  C29  C 0 1 Y N N -20.619 1.004  15.134 5.881  -1.532 -0.541 C29  50U 14 
50U C30  C30  C 0 1 Y N N -21.650 1.167  14.196 4.523  -1.522 -0.293 C30  50U 15 
50U C2   C2   C 0 1 N N N -28.404 0.679  13.429 0.374  2.889  -0.674 C2   50U 16 
50U C3   C3   C 0 1 N N N -29.801 0.659  14.061 -0.713 3.501  0.249  C3   50U 17 
50U C4   C4   C 0 1 N N N -29.664 1.257  15.484 -2.001 2.848  -0.317 C4   50U 18 
50U C14  C14  C 0 1 N N N -27.711 1.418  16.793 -2.424 0.414  -0.770 C14  50U 19 
50U C5   C5   C 0 1 N N N -28.515 2.016  17.948 -3.895 0.576  -0.487 C5   50U 20 
50U C43  C43  C 0 1 N N N -28.504 1.049  19.155 -4.599 -0.771 -0.662 C43  50U 21 
50U C44  C44  C 0 1 N N N -29.088 -0.362 18.872 -6.093 -0.607 -0.376 C44  50U 22 
50U C49  C49  C 0 1 N N N -28.773 -1.379 19.977 -6.817 -1.922 -0.671 C49  50U 23 
50U C48  C48  C 0 1 N N N -29.174 -2.844 19.631 -8.310 -1.758 -0.384 C48  50U 24 
50U C47  C47  C 0 1 N N N -30.615 -2.933 19.127 -8.509 -1.385 1.086  C47  50U 25 
50U C46  C46  C 0 1 N N N -31.091 -1.779 18.242 -7.786 -0.070 1.382  C46  50U 26 
50U C45  C45  C 0 1 N N N -30.599 -0.364 18.568 -6.292 -0.234 1.095  C45  50U 27 
50U O32  O32  O 0 1 N N N -26.533 1.218  17.032 -1.981 -0.672 -1.080 O32  50U 28 
50U H1   H1   H 0 1 N N N -26.835 -0.253 14.769 0.047  1.168  -1.956 H1   50U 29 
50U HN23 HN23 H 0 0 N N N -25.118 0.087  14.010 2.385  0.813  -0.676 HN23 50U 30 
50U H24  H24  H 0 1 N N N -23.671 1.468  12.556 2.320  -0.315 1.912  H24  50U 31 
50U H24A H24A H 0 0 N N N -24.279 2.901  13.445 2.103  -1.623 0.725  H24A 50U 32 
50U H26  H26  H 0 1 N N N -24.092 2.394  16.210 4.394  0.934  2.020  H26  50U 33 
50U H27  H27  H 0 1 N N N -22.287 2.114  17.897 6.818  0.927  1.600  H27  50U 34 
50U HN46 HN46 H 0 0 N N N -20.259 2.651  18.410 8.580  0.786  1.170  HN46 50U 35 
50U HN47 HN47 H 0 0 N N N -18.219 0.164  17.953 8.128  -2.154 -1.506 HN47 50U 36 
50U HN4A HN4A H 0 0 N N N -18.995 -0.496 16.494 9.664  -1.546 -1.198 HN4A 50U 37 
50U H29  H29  H 0 1 N N N -19.658 0.618  14.829 6.295  -2.223 -1.259 H29  50U 38 
50U H30  H30  H 0 1 N N N -21.477 0.904  13.163 3.875  -2.207 -0.819 H30  50U 39 
50U H2   H2   H 0 1 N N N -28.264 -0.214 12.802 1.339  2.861  -0.166 H2   50U 40 
50U H2A  H2A  H 0 1 N N N -28.287 1.571  12.796 0.445  3.446  -1.608 H2A  50U 41 
50U H3   H3   H 0 1 N N N -30.500 1.260  13.460 -0.550 3.216  1.288  H3   50U 42 
50U H3A  H3A  H 0 1 N N N -30.196 -0.367 14.104 -0.749 4.586  0.144  H3A  50U 43 
50U H4   H4   H 0 1 N N N -30.042 2.287  15.558 -2.347 3.390  -1.197 H4   50U 44 
50U H4A  H4A  H 0 1 N N N -30.248 0.749  16.266 -2.781 2.824  0.444  H4A  50U 45 
50U H5   H5   H 0 1 N N N -28.066 2.975  18.246 -4.032 0.928  0.535  H5   50U 46 
50U H5A  H5A  H 0 1 N N N -29.553 2.176  17.622 -4.320 1.301  -1.181 H5A  50U 47 
50U H43  H43  H 0 1 N N N -27.458 0.920  19.470 -4.462 -1.123 -1.685 H43  50U 48 
50U H43A H43A H 0 0 N N N -29.148 1.503  19.922 -4.174 -1.496 0.032  H43A 50U 49 
50U H44  H44  H 0 1 N N N -28.569 -0.680 17.955 -6.500 0.182  -1.009 H44  50U 50 
50U H49  H49  H 0 1 N N N -27.688 -1.359 20.156 -6.675 -2.188 -1.718 H49  50U 51 
50U H49A H49A H 0 0 N N N -29.365 -1.086 20.857 -6.410 -2.711 -0.038 H49A 50U 52 
50U H48  H48  H 0 1 N N N -29.078 -3.460 20.538 -8.717 -0.969 -1.017 H48  50U 53 
50U H48A H48A H 0 0 N N N -28.508 -3.203 18.833 -8.826 -2.695 -0.594 H48A 50U 54 
50U H47  H47  H 0 1 N N N -31.270 -2.960 20.010 -9.574 -1.268 1.291  H47  50U 55 
50U H47A H47A H 0 0 N N N -30.656 -3.832 18.494 -8.103 -2.174 1.719  H47A 50U 56 
50U H46  H46  H 0 1 N N N -32.188 -1.756 18.317 -8.193 0.719  0.748  H46  50U 57 
50U H46A H46A H 0 0 N N N -30.669 -1.998 17.250 -7.928 0.196  2.429  H46A 50U 58 
50U H45  H45  H 0 1 N N N -30.791 0.289  17.704 -5.885 -1.023 1.728  H45  50U 59 
50U H45A H45A H 0 0 N N N -31.137 -0.001 19.456 -5.777 0.703  1.305  H45A 50U 60 
# 
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 
50U C2  C3   SING N N 1  
50U C2  C1   SING N N 2  
50U C24 N23  SING N N 3  
50U C24 C25  SING N N 4  
50U N23 C7   SING N N 5  
50U C3  C4   SING N N 6  
50U C30 C25  DOUB N N 7  
50U C30 C29  SING N N 8  
50U C7  O22  DOUB N N 9  
50U C7  C1   SING N N 10 
50U C1  N1   SING N N 11 
50U C25 C26  SING Y N 12 
50U C29 C28  DOUB Y N 13 
50U C4  N1   SING N N 14 
50U N1  C14  SING N N 15 
50U C26 C27  DOUB Y N 16 
50U C28 C27  SING N N 17 
50U C28 C21  SING N N 18 
50U C14 O32  DOUB N N 19 
50U C14 C5   SING N N 20 
50U N47 C21  SING N N 21 
50U C21 N46  DOUB N N 22 
50U C5  C43  SING Y N 23 
50U C46 C45  SING N N 24 
50U C46 C47  SING Y N 25 
50U C45 C44  SING Y N 26 
50U C44 C43  SING N N 27 
50U C44 C49  SING N N 28 
50U C47 C48  SING N N 29 
50U C48 C49  SING N N 30 
50U C1  H1   SING N N 31 
50U N23 HN23 SING N N 32 
50U C24 H24  SING N N 33 
50U C24 H24A SING N N 34 
50U C26 H26  SING N N 35 
50U C27 H27  SING N N 36 
50U N46 HN46 SING N N 37 
50U N47 HN47 SING N N 38 
50U N47 HN4A SING N N 39 
50U C29 H29  SING N N 40 
50U C30 H30  SING N N 41 
50U C2  H2   SING N N 42 
50U C2  H2A  SING N N 43 
50U C3  H3   SING N N 44 
50U C3  H3A  SING N N 45 
50U C4  H4   SING N N 46 
50U C4  H4A  SING N N 47 
50U C5  H5   SING N N 48 
50U C5  H5A  SING N N 49 
50U C43 H43  SING N N 50 
50U C43 H43A SING N N 51 
50U C44 H44  SING N N 52 
50U C49 H49  SING N N 53 
50U C49 H49A SING N N 54 
50U C48 H48  SING N N 55 
50U C48 H48A SING N N 56 
50U C47 H47  SING N N 57 
50U C47 H47A SING N N 58 
50U C46 H46  SING N N 59 
50U C46 H46A SING N N 60 
50U C45 H45  SING N N 61 
50U C45 H45A SING N N 62 
# 
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 
50U SMILES           ACDLabs              10.04 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCC2CCCCC2)CCC3                                                                                                                                            
50U InChI            InChI                1.02b InChI=1/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1/f/h23,25H,24H2/b23-21+ 
50U InChIKey         InChI                1.02b DOTBZTLJSXFKCP-IKLFNYIGDJ                                                                                                                                                                      
50U SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)cc1                                                                                                                                             
50U SMILES           CACTVS               3.341 NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCC3CCCCC3)cc1                                                                                                                                               
50U SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)/N                                                                                                                                       
50U SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)CNC(=O)C2CCCN2C(=O)CCC3CCCCC3)N                                                                                                                                               
# 
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 
50U "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)-L-prolinamide                         
50U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide 
# 
