data_21U
# 
_chem_comp.id                                    21U 
_chem_comp.name                                  D-leucyl-N-(3-chlorobenzyl)-L-prolinamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H26 Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-21 
_chem_comp.pdbx_modified_date                    2008-12-12 
_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                        351.871 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     21U 
_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        2ZGB 
_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 
21U C16  C16  C  0 1 N N N 18.841 -14.368 24.627 5.246  0.226  -0.569 C16  21U 1  
21U N2   N2   N  0 1 N N N 16.952 -15.452 23.452 4.637  1.975  1.032  N2   21U 2  
21U C15  C15  C  0 1 N N R 18.156 -14.620 23.258 4.266  0.647  0.527  C15  21U 3  
21U C14  C14  C  0 1 N N N 17.720 -13.337 22.557 2.870  0.697  -0.038 C14  21U 4  
21U O32  O32  O  0 1 N N N 16.727 -12.784 23.025 2.383  1.760  -0.360 O32  21U 5  
21U N1   N1   N  0 1 N N N 18.337 -12.867 21.454 2.162  -0.441 -0.187 N1   21U 6  
21U C4   C4   C  0 1 N N N 19.410 -13.620 20.802 2.629  -1.795 0.161  C4   21U 7  
21U C3   C3   C  0 1 N N N 19.843 -12.628 19.714 1.787  -2.745 -0.726 C3   21U 8  
21U C2   C2   C  0 1 N N N 18.650 -11.723 19.453 0.410  -2.030 -0.730 C2   21U 9  
21U C1   C1   C  0 1 N N S 17.876 -11.654 20.796 0.794  -0.535 -0.719 C1   21U 10 
21U C7   C7   C  0 1 N N N 16.396 -11.685 20.479 -0.153 0.234  0.166  C7   21U 11 
21U N23  N23  N  0 1 N N N 15.664 -10.586 20.775 -1.466 0.282  -0.135 N23  21U 12 
21U C24  C24  C  0 1 N N N 14.265 -10.534 20.325 -2.387 1.030  0.725  C24  21U 13 
21U C25  C25  C  0 1 Y N N 13.305 -10.404 21.514 -3.786 0.926  0.172  C25  21U 14 
21U C30  C30  C  0 1 Y N N 13.292 -9.286  22.350 -4.613 -0.105 0.575  C30  21U 15 
21U C29  C29  C  0 1 Y N N 12.402 -9.201  23.427 -5.897 -0.199 0.067  C29  21U 16 
21U C28  C28  C  0 1 Y N N 11.506 -10.238 23.686 -6.352 0.739  -0.842 C28  21U 17 
21U C27  C27  C  0 1 Y N N 11.526 -11.360 22.839 -5.523 1.770  -1.244 C27  21U 18 
21U C26  C26  C  0 1 Y N N 12.409 -11.444 21.771 -4.242 1.866  -0.733 C26  21U 19 
21U O22  O22  O  0 1 N N N 15.909 -12.694 19.966 0.266  0.809  1.148  O22  21U 20 
21U C12  C12  C  0 1 N N N 20.115 -13.472 24.569 6.642  0.054  0.033  C12  21U 21 
21U C13  C13  C  0 1 N N N 21.358 -14.249 24.021 6.628  -1.106 1.031  C13  21U 22 
21U C18  C18  C  0 1 N N N 20.491 -12.893 25.960 7.645  -0.245 -1.082 C18  21U 23 
21U CL21 CL21 CL 0 0 N N N 12.407 -7.789  24.462 -6.937 -1.495 0.572  CL21 21U 24 
21U H16  H16  H  0 1 N N N 18.110 -13.868 25.280 4.919  -0.719 -1.005 H16  21U 25 
21U H16A H16A H  0 0 N N N 19.168 -15.351 24.997 5.276  0.992  -1.344 H16A 21U 26 
21U HN2  HN2  H  0 1 N N N 16.830 -15.640 24.427 4.611  2.663  0.294  HN2  21U 27 
21U HN2A HN2A H  0 0 N N N 16.151 -14.965 23.104 4.044  2.249  1.801  HN2A 21U 28 
21U H15  H15  H  0 1 N N N 18.906 -15.120 22.628 4.301  -0.075 1.344  H15  21U 29 
21U H4   H4   H  0 1 N N N 20.229 -13.868 21.494 3.689  -1.902 -0.068 H4   21U 30 
21U H4A  H4A  H  0 1 N N N 19.101 -14.604 20.418 2.445  -2.000 1.216  H4A  21U 31 
21U H3   H3   H  0 1 N N N 20.706 -12.037 20.054 2.198  -2.805 -1.734 H3   21U 32 
21U H3A  H3A  H  0 1 N N N 20.148 -13.154 18.798 1.712  -3.735 -0.277 H3A  21U 33 
21U H2   H2   H  0 1 N N N 18.981 -10.721 19.142 -0.152 -2.279 -1.630 H2   21U 34 
21U H2A  H2A  H  0 1 N N N 18.018 -12.111 18.641 -0.159 -2.285 0.164  H2A  21U 35 
21U H1   H1   H  0 1 N N N 18.037 -10.760 21.416 0.762  -0.139 -1.733 H1   21U 36 
21U HN23 HN23 H  0 0 N N N 16.065 -9.827  21.288 -1.801 -0.178 -0.920 HN23 21U 37 
21U H24  H24  H  0 1 N N N 14.135 -9.664  19.665 -2.363 0.613  1.732  H24  21U 38 
21U H24A H24A H  0 0 N N N 14.035 -11.467 19.791 -2.086 2.076  0.757  H24A 21U 39 
21U H30  H30  H  0 1 N N N 13.979 -8.474  22.163 -4.258 -0.837 1.284  H30  21U 40 
21U H28  H28  H  0 1 N N N 10.816 -10.181 24.515 -7.354 0.665  -1.238 H28  21U 41 
21U H27  H27  H  0 1 N N N 10.840 -12.174 23.023 -5.878 2.502  -1.954 H27  21U 42 
21U H26  H26  H  0 1 N N N 12.403 -12.318 21.136 -3.597 2.675  -1.044 H26  21U 43 
21U H12  H12  H  0 1 N N N 19.858 -12.651 23.884 6.931  0.971  0.546  H12  21U 44 
21U H13  H13  H  0 1 N N N 21.231 -14.431 22.944 6.338  -2.023 0.518  H13  21U 45 
21U H13A H13A H  0 0 N N N 22.266 -13.651 24.187 7.622  -1.228 1.460  H13A 21U 46 
21U H13B H13B H  0 0 N N N 21.450 -15.211 24.547 5.913  -0.893 1.826  H13B 21U 47 
21U H18  H18  H  0 1 N N N 20.580 -13.713 26.687 7.655  0.581  -1.793 H18  21U 48 
21U H18A H18A H  0 0 N N N 21.451 -12.361 25.888 8.640  -0.367 -0.653 H18A 21U 49 
21U H18B H18B H  0 0 N N N 19.708 -12.194 26.290 7.356  -1.162 -1.595 H18B 21U 50 
# 
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 
21U C16 C15  SING N N 1  
21U C16 C12  SING N N 2  
21U N2  C15  SING N N 3  
21U C15 C14  SING N N 4  
21U C14 O32  DOUB N N 5  
21U C14 N1   SING N N 6  
21U N1  C4   SING N N 7  
21U N1  C1   SING N N 8  
21U C4  C3   SING N N 9  
21U C3  C2   SING N N 10 
21U C2  C1   SING N N 11 
21U C1  C7   SING N N 12 
21U C7  N23  SING N N 13 
21U C7  O22  DOUB N N 14 
21U N23 C24  SING N N 15 
21U C24 C25  SING N N 16 
21U C25 C30  DOUB N N 17 
21U C25 C26  SING N N 18 
21U C30 C29  SING N N 19 
21U C29 C28  DOUB N N 20 
21U C29 CL21 SING N N 21 
21U C28 C27  SING N N 22 
21U C27 C26  DOUB N N 23 
21U C12 C13  SING N N 24 
21U C12 C18  SING N N 25 
21U C16 H16  SING N N 26 
21U C16 H16A SING N N 27 
21U N2  HN2  SING N N 28 
21U N2  HN2A SING N N 29 
21U C15 H15  SING N N 30 
21U C4  H4   SING N N 31 
21U C4  H4A  SING Y N 32 
21U C3  H3   SING Y N 33 
21U C3  H3A  SING Y N 34 
21U C2  H2   SING N N 35 
21U C2  H2A  SING Y N 36 
21U C1  H1   SING N N 37 
21U N23 HN23 SING Y N 38 
21U C24 H24  SING N N 39 
21U C24 H24A SING Y N 40 
21U C30 H30  SING N N 41 
21U C28 H28  SING N N 42 
21U C27 H27  SING N N 43 
21U C26 H26  SING N N 44 
21U C12 H12  SING N N 45 
21U C13 H13  SING N N 46 
21U C13 H13A SING N N 47 
21U C13 H13B SING N N 48 
21U C18 H18  SING N N 49 
21U C18 H18A SING N N 50 
21U C18 H18B 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 
21U SMILES           ACDLabs              10.04 O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC(C)C)CCC2                                                                                                                        
21U InChI            InChI                1.02b InChI=1/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1/f/h21H 
21U InChIKey         InChI                1.02b FHVBVJXZKNCSLP-NQXQBGQADY                                                                                                                                          
21U SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2                                                                                                                 
21U SMILES           CACTVS               3.341 CC(C)C[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2                                                                                                                    
21U SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl)N                                                                                                                  
21U SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl)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 
21U "SYSTEMATIC NAME" ACDLabs              10.04 D-leucyl-N-(3-chlorobenzyl)-L-prolinamide                                                    
21U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-[(2R)-2-amino-4-methyl-pentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide 
# 
