data_26U
# 
_chem_comp.id                                    26U 
_chem_comp.name                                  N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H28 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-20 
_chem_comp.pdbx_modified_date                    2009-01-09 
_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                        344.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     26U 
_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        2ZIQ 
_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 
26U N1   N1   N 0 1 N N N 18.881 -13.288 21.427 -2.655 1.135  -0.419 N1   26U 1  
26U C1   C1   C 0 1 N N S 18.378 -12.015 20.990 -1.227 1.181  -0.765 C1   26U 2  
26U C7   C7   C 0 1 N N N 16.986 -12.125 20.364 -0.438 0.339  0.204  C7   26U 3  
26U O22  O22  O 0 1 N N N 16.704 -13.217 19.904 -1.006 -0.247 1.101  O22  26U 4  
26U N23  N23  N 0 1 N N N 16.275 -11.063 20.372 0.900  0.237  0.074  N23  26U 5  
26U C24  C24  C 0 1 N N N 14.952 -11.201 19.760 1.667  -0.581 1.016  C24  26U 6  
26U C25  C25  C 0 1 Y N N 13.872 -11.098 20.859 3.129  -0.528 0.654  C25  26U 7  
26U C26  C26  C 0 1 Y N N 13.350 -9.853  21.244 3.939  0.451  1.201  C26  26U 8  
26U C27  C27  C 0 1 Y N N 12.373 -9.794  22.242 5.278  0.505  0.872  C27  26U 9  
26U C28  C28  C 0 1 Y N N 11.902 -10.943 22.868 5.814  -0.429 -0.013 C28  26U 10 
26U C21  C21  C 0 1 N N N 10.836 -10.895 23.957 7.251  -0.377 -0.370 C21  26U 11 
26U N46  N46  N 0 1 N N N 10.213 -11.994 24.203 8.016  0.544  0.144  N46  26U 12 
26U N47  N47  N 0 1 N N N 10.630 -9.775  24.553 7.778  -1.301 -1.245 N47  26U 13 
26U C29  C29  C 0 1 Y N N 12.429 -12.180 22.477 4.992  -1.413 -0.562 C29  26U 14 
26U C30  C30  C 0 1 Y N N 13.399 -12.242 21.486 3.656  -1.461 -0.221 C30  26U 15 
26U C2   C2   C 0 1 N N N 19.413 -11.727 19.871 -0.780 2.655  -0.670 C2   26U 16 
26U C3   C3   C 0 1 N N N 20.423 -12.883 19.827 -1.842 3.280  0.273  C3   26U 17 
26U C4   C4   C 0 1 N N N 20.135 -13.865 20.965 -3.120 2.508  -0.146 C4   26U 18 
26U C14  C14  C 0 1 N N N 18.340 -13.800 22.484 -3.415 0.024  -0.366 C14  26U 19 
26U C15  C15  C 0 1 N N N 19.012 -14.924 23.247 -4.873 0.124  0.004  C15  26U 20 
26U C33  C33  C 0 1 N N N 19.415 -14.559 24.703 -5.500 -1.271 -0.010 C33  26U 21 
26U C17  C17  C 0 1 N N N 20.598 -13.575 24.903 -6.979 -1.169 0.366  C17  26U 22 
26U C49  C49  C 0 1 N N N 20.674 -12.955 26.330 -7.726 -0.379 -0.710 C49  26U 23 
26U C12  C12  C 0 1 N N N 21.985 -14.137 24.486 -7.576 -2.574 0.474  C12  26U 24 
26U O32  O32  O 0 1 N N N 17.265 -13.352 22.855 -2.927 -1.058 -0.617 O32  26U 25 
26U H1   H1   H 0 1 N N N 18.274 -11.267 21.790 -1.079 0.814  -1.780 H1   26U 26 
26U HN23 HN23 H 0 0 N N N 16.598 -10.203 20.766 1.355  0.706  -0.643 HN23 26U 27 
26U H24  H24  H 0 1 N N N 14.803 -10.401 19.020 1.529  -0.198 2.027  H24  26U 28 
26U H24A H24A H 0 0 N N N 14.877 -12.177 19.258 1.319  -1.613 0.969  H24A 26U 29 
26U H26  H26  H 0 1 N N N 13.701 -8.947  20.772 3.523  1.174  1.887  H26  26U 30 
26U H27  H27  H 0 1 N N N 11.975 -8.834  22.534 5.910  1.270  1.300  H27  26U 31 
26U HN46 HN46 H 0 0 N N N 9.549  -11.821 24.931 8.957  0.578  -0.089 HN46 26U 32 
26U HN47 HN47 H 0 0 N N N 11.251 -9.095  24.164 7.208  -1.986 -1.628 HN47 26U 33 
26U HN4A HN4A H 0 0 N N N 9.963  -9.612  25.280 8.718  -1.267 -1.479 HN4A 26U 34 
26U H29  H29  H 0 1 N N N 12.080 -13.087 22.947 5.402  -2.140 -1.248 H29  26U 35 
26U H30  H30  H 0 1 N N N 13.795 -13.204 21.196 3.020  -2.225 -0.642 H30  26U 36 
26U H2   H2   H 0 1 N N N 18.899 -11.645 18.902 0.216  2.728  -0.232 H2   26U 37 
26U H2A  H2A  H 0 1 N N N 19.935 -10.781 20.077 -0.804 3.130  -1.651 H2A  26U 38 
26U H3   H3   H 0 1 N N N 20.337 -13.406 18.863 -1.594 3.095  1.318  H3   26U 39 
26U H4   H4   H 0 1 N N N 20.919 -13.881 21.737 -3.555 2.952  -1.041 H4   26U 40 
26U H15  H15  H 0 1 N N N 18.309 -15.769 23.293 -4.965 0.554  1.002  H15  26U 41 
26U H15A H15A H 0 0 N N N 19.943 -15.160 22.710 -5.387 0.761  -0.715 H15A 26U 42 
26U H33  H33  H 0 1 N N N 18.534 -14.094 25.169 -5.407 -1.701 -1.007 H33  26U 43 
26U H33A H33A H 0 0 N N N 19.759 -15.506 25.146 -4.985 -1.908 0.709  H33A 26U 44 
26U H17  H17  H 0 1 N N N 20.355 -12.765 24.200 -7.076 -0.659 1.325  H17  26U 45 
26U H49  H49  H 0 1 N N N 20.692 -13.760 27.080 -8.780 -0.306 -0.442 H49  26U 46 
26U H49A H49A H 0 0 N N N 21.589 -12.351 26.419 -7.301 0.622  -0.787 H49A 26U 47 
26U H49B H49B H 0 0 N N N 19.795 -12.316 26.499 -7.629 -0.889 -1.668 H49B 26U 48 
26U H12  H12  H 0 1 N N N 22.014 -14.270 23.394 -7.044 -3.137 1.241  H12  26U 49 
26U H12A H12A H 0 0 N N N 22.773 -13.432 24.791 -8.630 -2.501 0.742  H12A 26U 50 
26U H12B H12B H 0 0 N N N 22.150 -15.107 24.978 -7.479 -3.084 -0.484 H12B 26U 51 
26U H3A  H3A  H 0 1 N N N 21.441 -12.482 19.942 -1.953 4.348  0.083  H3A  26U 52 
26U H4A  H4A  H 0 1 N N N 20.094 -14.926 20.679 -3.845 2.504  0.668  H4A  26U 53 
# 
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 
26U C4  N1   SING N N 1  
26U C1  N1   SING N N 2  
26U N1  C14  SING N N 3  
26U C2  C1   SING N N 4  
26U C7  C1   SING N N 5  
26U C1  H1   SING N N 6  
26U O22 C7   DOUB N N 7  
26U C7  N23  SING N N 8  
26U C24 N23  SING N N 9  
26U N23 HN23 SING N N 10 
26U C24 C25  SING N N 11 
26U C24 H24  SING Y N 12 
26U C24 H24A SING Y N 13 
26U C25 C26  DOUB Y N 14 
26U C25 C30  SING N N 15 
26U C26 C27  SING Y N 16 
26U C26 H26  SING N N 17 
26U C27 C28  DOUB N N 18 
26U C27 H27  SING N N 19 
26U C29 C28  SING N N 20 
26U C28 C21  SING N N 21 
26U C21 N46  DOUB N N 22 
26U C21 N47  SING N N 23 
26U N46 HN46 SING Y N 24 
26U N47 HN47 SING N N 25 
26U N47 HN4A SING Y N 26 
26U C30 C29  DOUB N N 27 
26U C29 H29  SING N N 28 
26U C30 H30  SING N N 29 
26U C3  C2   SING N N 30 
26U C2  H2   SING N N 31 
26U C2  H2A  SING N N 32 
26U C3  C4   SING N N 33 
26U C3  H3   SING N N 34 
26U C4  H4   SING N N 35 
26U C14 O32  DOUB N N 36 
26U C14 C15  SING N N 37 
26U C15 C33  SING N N 38 
26U C15 H15  SING N N 39 
26U C15 H15A SING N N 40 
26U C33 C17  SING N N 41 
26U C33 H33  SING N N 42 
26U C33 H33A SING N N 43 
26U C12 C17  SING N N 44 
26U C17 C49  SING N N 45 
26U C17 H17  SING N N 46 
26U C49 H49  SING N N 47 
26U C49 H49A SING N N 48 
26U C49 H49B SING N N 49 
26U C12 H12  SING N N 50 
26U C12 H12A SING N N 51 
26U C12 H12B SING N N 52 
26U C3  H3A  SING N N 53 
26U C4  H4A  SING N N 54 
# 
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 
26U SMILES           ACDLabs              10.04 O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC(C)C)CCC2                                                                                                                                
26U InChI            InChI                1.02b InChI=1/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1/f/h20,22H,21H2/b20-18- 
26U InChIKey         InChI                1.02b AEKJCSNKYXWOAQ-KPDKLXBHDF                                                                                                                                                       
26U SMILES_CANONICAL CACTVS               3.341 CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N                                                                                                                                  
26U SMILES           CACTVS               3.341 CC(C)CCC(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N                                                                                                                                   
26U SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC(C)C)\N                                                                                                                           
26U SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)CNC(=O)C2CCCN2C(=O)CCC(C)C)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 
26U "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide                         
26U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide 
# 
