data_24U
# 
_chem_comp.id                                    24U 
_chem_comp.name                                  1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-13 
_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                        316.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     24U 
_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        2ZI2 
_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 
24U N1   N1   N 0 1 N N N 18.550 -13.243 21.850 -3.389 0.790  -0.468 N1   24U 1  
24U C1   C1   C 0 1 N N S 18.387 -11.957 21.174 -1.964 0.907  -0.814 C1   24U 2  
24U C7   C7   C 0 1 N N N 17.031 -11.997 20.501 -1.132 0.132  0.175  C7   24U 3  
24U O22  O22  O 0 1 N N N 16.660 -13.048 19.991 -1.669 -0.464 1.084  O22  24U 4  
24U N23  N23  N 0 1 N N N 16.285 -10.867 20.519 0.210  0.101  0.048  N23  24U 5  
24U C24  C24  C 0 1 N N N 14.982 -10.986 19.831 1.019  -0.652 1.009  C24  24U 6  
24U C25  C25  C 0 1 Y N N 13.894 -10.937 20.912 2.477  -0.525 0.646  C25  24U 7  
24U C26  C26  C 0 1 Y N N 13.403 -12.138 21.448 3.054  -1.441 -0.216 C26  24U 8  
24U C27  C27  C 0 1 Y N N 12.420 -12.095 22.425 4.387  -1.330 -0.552 C27  24U 9  
24U C28  C28  C 0 1 Y N N 11.923 -10.872 22.871 5.154  -0.293 -0.021 C28  24U 10 
24U C21  C21  C 0 1 N N N 10.782 -10.861 24.007 6.585  -0.168 -0.378 C21  24U 11 
24U N46  N46  N 0 1 N N N 10.519 -9.745  24.632 7.340  0.858  0.149  N46  24U 12 
24U N47  N47  N 0 1 N N N 10.167 -11.979 24.253 7.131  -1.028 -1.190 N47  24U 13 
24U C29  C29  C 0 1 Y N N 12.404 -9.681  22.346 4.566  0.627  0.848  C29  24U 14 
24U C30  C30  C 0 1 Y N N 13.391 -9.718  21.365 3.230  0.508  1.172  C30  24U 15 
24U C2   C2   C 0 1 N N N 19.502 -12.024 20.087 -1.600 2.405  -0.751 C2   24U 16 
24U C3   C3   C 0 1 N N N 20.519 -13.010 20.720 -2.697 2.992  0.176  C3   24U 17 
24U C4   C4   C 0 1 N N N 19.584 -14.114 21.269 -3.929 2.140  -0.226 C4   24U 18 
24U C14  C14  C 0 1 N N N 17.571 -13.729 22.654 -4.086 -0.361 -0.391 C14  24U 19 
24U C15  C15  C 0 1 N N N 17.622 -15.162 23.170 -5.547 -0.333 -0.024 C15  24U 20 
24U C33  C33  C 0 1 N N N 17.629 -15.139 24.730 -6.096 -1.761 -0.008 C33  24U 21 
24U C17  C17  C 0 1 N N N 18.855 -14.333 25.243 -7.580 -1.733 0.365  C17  24U 22 
24U O32  O32  O 0 1 N N N 16.588 -13.089 23.025 -3.537 -1.419 -0.617 O32  24U 23 
24U H1   H1   H 0 1 N N N 18.451 -11.064 21.813 -1.795 0.526  -1.821 H1   24U 24 
24U HN23 HN23 H 0 0 N N N 16.590 -10.023 20.961 0.639  0.578  -0.679 HN23 24U 25 
24U H24  H24  H 0 1 N N N 14.850 -10.157 19.120 0.858  -0.254 2.011  H24  24U 26 
24U H24A H24A H 0 0 N N N 14.925 -11.926 19.263 0.729  -1.702 0.984  H24A 24U 27 
24U H26  H26  H 0 1 N N N 13.787 -13.086 21.103 2.459  -2.243 -0.627 H26  24U 28 
24U H27  H27  H 0 1 N N N 12.037 -13.015 22.843 4.837  -2.045 -1.225 H27  24U 29 
24U HN46 HN46 H 0 0 N N N 11.126 -9.044  24.258 6.933  1.498  0.753  HN46 24U 30 
24U HN4A HN4A H 0 0 N N N 9.837  -9.615  25.352 8.278  0.940  -0.085 HN4A 24U 31 
24U HN47 HN47 H 0 0 N N N 9.499  -11.798 24.975 8.069  -0.946 -1.424 HN47 24U 32 
24U H29  H29  H 0 1 N N N 12.017 -8.735  22.695 5.155  1.432  1.263  H29  24U 33 
24U H30  H30  H 0 1 N N N 13.770 -8.795  20.951 2.773  1.222  1.842  H30  24U 34 
24U H2   H2   H 0 1 N N N 19.117 -12.392 19.125 -0.611 2.544  -0.314 H2   24U 35 
24U H2A  H2A  H 0 1 N N N 19.936 -11.043 19.843 -1.651 2.856  -1.742 H2A  24U 36 
24U H3   H3   H 0 1 N N N 21.233 -13.401 19.980 -2.441 2.844  1.225  H3   24U 37 
24U H3A  H3A  H 0 1 N N N 21.163 -12.553 21.486 -2.866 4.047  -0.038 H3A  24U 38 
24U H4   H4   H 0 1 N N N 20.068 -14.770 22.007 -4.387 2.539  -1.132 H4   24U 39 
24U H4A  H4A  H 0 1 N N N 19.229 -14.849 20.532 -4.654 2.114  0.587  H4A  24U 40 
24U H15  H15  H 0 1 N N N 16.741 -15.715 22.812 -5.666 0.113  0.963  H15  24U 41 
24U H15A H15A H 0 0 N N N 18.532 -15.658 22.801 -6.095 0.258  -0.758 H15A 24U 42 
24U H33  H33  H 0 1 N N N 16.705 -14.664 25.091 -5.978 -2.207 -0.995 H33  24U 43 
24U H33A H33A H 0 0 N N N 17.691 -16.171 25.107 -5.549 -2.352 0.726  H33A 24U 44 
24U H17  H17  H 0 1 N N N 19.545 -14.143 24.408 -7.698 -1.287 1.352  H17  24U 45 
24U H17A H17A H 0 0 N N N 18.514 -13.375 25.663 -8.128 -1.142 -0.369 H17A 24U 46 
24U H17B H17B H 0 0 N N N 19.374 -14.911 26.022 -7.971 -2.750 0.377  H17B 24U 47 
# 
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 
24U C1  N1   SING N N 1  
24U C4  N1   SING N N 2  
24U N1  C14  SING N N 3  
24U C2  C1   SING N N 4  
24U C7  C1   SING N N 5  
24U C1  H1   SING N N 6  
24U O22 C7   DOUB N N 7  
24U C7  N23  SING N N 8  
24U C24 N23  SING N N 9  
24U N23 HN23 SING N N 10 
24U C24 C25  SING N N 11 
24U C24 H24  SING Y N 12 
24U C24 H24A SING Y N 13 
24U C25 C30  DOUB Y N 14 
24U C25 C26  SING N N 15 
24U C26 C27  DOUB Y N 16 
24U C26 H26  SING N N 17 
24U C27 C28  SING N N 18 
24U C27 H27  SING N N 19 
24U C29 C28  DOUB N N 20 
24U C28 C21  SING N N 21 
24U C21 N47  DOUB N N 22 
24U C21 N46  SING N N 23 
24U N46 HN46 SING Y N 24 
24U N46 HN4A SING N N 25 
24U N47 HN47 SING Y N 26 
24U C30 C29  SING N N 27 
24U C29 H29  SING N N 28 
24U C30 H30  SING N N 29 
24U C2  C3   SING N N 30 
24U C2  H2   SING N N 31 
24U C2  H2A  SING N N 32 
24U C3  C4   SING N N 33 
24U C3  H3   SING N N 34 
24U C3  H3A  SING N N 35 
24U C4  H4   SING N N 36 
24U C4  H4A  SING N N 37 
24U C14 O32  DOUB N N 38 
24U C14 C15  SING N N 39 
24U C15 C33  SING N N 40 
24U C15 H15  SING N N 41 
24U C15 H15A SING N N 42 
24U C33 C17  SING N N 43 
24U C33 H33  SING N N 44 
24U C33 H33A SING N N 45 
24U C17 H17  SING N N 46 
24U C17 H17A SING N N 47 
24U C17 H17B 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 
24U SMILES           ACDLabs              10.04 O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC)CCC2                                                                                                                         
24U InChI            InChI                1.02b InChI=1/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1/f/h18,20H,19H2/b18-16- 
24U InChIKey         InChI                1.02b RYAZZWWVNUWKNB-XUNPELLODO                                                                                                                                            
24U SMILES_CANONICAL CACTVS               3.341 CCCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N                                                                                                                           
24U SMILES           CACTVS               3.341 CCCC(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N                                                                                                                            
24U SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC)\N                                                                                                                    
24U SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)CNC(=O)C2CCCN2C(=O)CCC)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 
24U "SYSTEMATIC NAME" ACDLabs              10.04 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide                         
24U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-butanoyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide 
# 
