data_29U
# 
_chem_comp.id                                    29U 
_chem_comp.name                                  1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-29 
_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                        331.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     29U 
_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        2ZGX 
_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 
29U N1   N1   N 0 1 N N N 18.413 -13.330 21.644 -3.125 0.592  -0.299 N1   29U 1  
29U C1   C1   C 0 1 N N S 18.327 -12.022 21.017 -1.717 0.756  -0.687 C1   29U 2  
29U C7   C7   C 0 1 N N N 17.018 -11.911 20.272 -0.828 0.036  0.294  C7   29U 3  
29U O22  O22  O 0 1 N N N 16.634 -12.875 19.644 -1.317 -0.559 1.231  O22  29U 4  
29U N23  N23  N 0 1 N N N 16.371 -10.724 20.337 0.510  0.054  0.131  N23  29U 5  
29U C24  C24  C 0 1 N N N 15.079 -10.637 19.665 1.373  -0.645 1.086  C24  29U 6  
29U C25  C25  C 0 1 Y N N 13.992 -10.639 20.758 2.814  -0.472 0.680  C25  29U 7  
29U C26  C26  C 0 1 Y N N 13.404 -9.443  21.160 3.541  0.602  1.162  C26  29U 8  
29U C27  C27  C 0 1 Y N N 12.421 -9.450  22.148 4.861  0.767  0.794  C27  29U 9  
29U C28  C28  C 0 1 Y N N 12.012 -10.650 22.748 5.462  -0.152 -0.066 C28  29U 10 
29U C21  C21  C 0 1 N N N 10.881 -10.645 23.879 6.878  0.019  -0.465 C21  29U 11 
29U N46  N46  N 0 1 N N N 10.206 -11.763 24.099 7.564  1.029  -0.012 N46  29U 12 
29U N47  N47  N 0 1 N N N 10.648 -9.550  24.556 7.469  -0.891 -1.314 N47  29U 13 
29U C29  C29  C 0 1 Y N N 12.606 -11.845 22.340 4.724  -1.233 -0.548 C29  29U 14 
29U C30  C30  C 0 1 Y N N 13.586 -11.830 21.354 3.407  -1.390 -0.169 C30  29U 15 
29U C2   C2   C 0 1 N N N 19.493 -12.077 19.982 -1.409 2.268  -0.667 C2   29U 16 
29U C3   C3   C 0 1 N N N 20.471 -13.042 20.698 -2.503 2.833  0.277  C3   29U 17 
29U C4   C4   C 0 1 N N N 19.528 -14.168 21.192 -3.711 1.926  -0.072 C4   29U 18 
29U C14  C14  C 0 1 N N N 17.436 -13.749 22.488 -3.775 -0.582 -0.178 C14  29U 19 
29U C5   C5   C 0 1 N N R 17.422 -15.103 23.179 -5.226 -0.602 0.229  C5   29U 20 
29U N13  N13  N 0 1 N N N 16.093 -15.744 23.079 -5.571 -1.932 0.749  N13  29U 21 
29U C33  C33  C 0 1 N N N 17.635 -14.879 24.711 -6.101 -0.288 -0.986 C33  29U 22 
29U C48  C48  C 0 1 N N N 18.973 -14.449 25.343 -7.563 -0.185 -0.549 C48  29U 23 
29U O32  O32  O 0 1 N N N 16.468 -13.033 22.769 -3.192 -1.623 -0.396 O32  29U 24 
29U H1   H1   H 0 1 N N N 18.386 -11.182 21.724 -1.559 0.359  -1.690 H1   29U 25 
29U HN23 HN23 H 0 0 N N N 16.761 -9.942  20.824 0.900  0.531  -0.618 HN23 29U 26 
29U H24  H24  H 0 1 N N N 15.020 -9.712  19.073 1.224  -0.231 2.082  H24  29U 27 
29U H24A H24A H 0 0 N N N 14.941 -11.485 18.978 1.123  -1.706 1.092  H24A 29U 28 
29U H26  H26  H 0 1 N N N 13.709 -8.511  20.707 3.075  1.313  1.828  H26  29U 29 
29U H27  H27  H 0 1 N N N 11.968 -8.519  22.456 5.427  1.606  1.170  H27  29U 30 
29U HN46 HN46 H 0 0 N N N 9.550  -11.574 24.830 8.492  1.141  -0.273 HN46 29U 31 
29U HN47 HN47 H 0 0 N N N 11.276 -8.851  24.213 6.957  -1.643 -1.651 HN47 29U 32 
29U HN4A HN4A H 0 0 N N N 9.969  -9.434  25.281 8.396  -0.779 -1.575 HN4A 29U 33 
29U H29  H29  H 0 1 N N N 12.305 -12.780 22.789 5.184  -1.947 -1.215 H29  29U 34 
29U H30  H30  H 0 1 N N N 14.041 -12.759 21.045 2.836  -2.228 -0.539 H30  29U 35 
29U H2   H2   H 0 1 N N N 19.168 -12.458 19.002 -0.415 2.454  -0.261 H2   29U 36 
29U H2A  H2A  H 0 1 N N N 19.925 -11.096 19.735 -1.505 2.694  -1.666 H2A  29U 37 
29U H3   H3   H 0 1 N N N 21.243 -13.425 20.014 -2.213 2.719  1.322  H3   29U 38 
29U H3A  H3A  H 0 1 N N N 21.041 -12.564 21.508 -2.719 3.876  0.045  H3A  29U 39 
29U H4   H4   H 0 1 N N N 19.965 -14.782 21.993 -4.208 2.286  -0.973 H4   29U 40 
29U H4A  H4A  H 0 1 N N N 19.274 -14.936 20.447 -4.413 1.891  0.761  H4A  29U 41 
29U H5   H5   H 0 1 N N N 18.199 -15.722 22.707 -5.397 0.146  1.003  H5   29U 42 
29U HN13 HN13 H 0 0 N N N 15.722 -15.889 23.996 -6.521 -1.953 1.089  HN13 29U 43 
29U HN1A HN1A H 0 0 N N N 15.476 -15.153 22.560 -5.421 -2.644 0.050  HN1A 29U 44 
29U H33  H33  H 0 1 N N N 16.926 -14.082 24.981 -5.786 0.659  -1.426 H33  29U 45 
29U H48  H48  H 0 1 N N N 19.735 -14.347 24.556 -8.187 0.039  -1.415 H48  29U 46 
29U H48A H48A H 0 0 N N N 18.843 -13.484 25.855 -7.879 -1.131 -0.109 H48A 29U 47 
29U H48B H48B H 0 0 N N N 19.296 -15.209 26.069 -7.667 0.611  0.189  H48B 29U 48 
29U H33A H33A H 0 0 N N N 17.530 -15.903 25.098 -5.997 -1.083 -1.724 H33A 29U 49 
# 
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 
29U C1  N1   SING N N 1  
29U C4  N1   SING N N 2  
29U N1  C14  SING N N 3  
29U C2  C1   SING N N 4  
29U C7  C1   SING N N 5  
29U C1  H1   SING N N 6  
29U O22 C7   DOUB N N 7  
29U C7  N23  SING N N 8  
29U C24 N23  SING N N 9  
29U N23 HN23 SING N N 10 
29U C24 C25  SING N N 11 
29U C24 H24  SING Y N 12 
29U C24 H24A SING Y N 13 
29U C25 C26  DOUB Y N 14 
29U C25 C30  SING N N 15 
29U C26 C27  SING Y N 16 
29U C26 H26  SING N N 17 
29U C27 C28  DOUB N N 18 
29U C27 H27  SING N N 19 
29U C29 C28  SING N N 20 
29U C28 C21  SING N N 21 
29U C21 N46  DOUB N N 22 
29U C21 N47  SING N N 23 
29U N46 HN46 SING Y N 24 
29U N47 HN47 SING N N 25 
29U N47 HN4A SING Y N 26 
29U C30 C29  DOUB N N 27 
29U C29 H29  SING N N 28 
29U C30 H30  SING N N 29 
29U C2  C3   SING N N 30 
29U C2  H2   SING N N 31 
29U C2  H2A  SING N N 32 
29U C3  C4   SING N N 33 
29U C3  H3   SING N N 34 
29U C3  H3A  SING N N 35 
29U C4  H4   SING N N 36 
29U C4  H4A  SING N N 37 
29U C14 O32  DOUB N N 38 
29U C14 C5   SING N N 39 
29U N13 C5   SING N N 40 
29U C5  C33  SING N N 41 
29U C5  H5   SING N N 42 
29U N13 HN13 SING N N 43 
29U N13 HN1A SING N N 44 
29U C33 C48  SING N N 45 
29U C33 H33  SING N N 46 
29U C48 H48  SING N N 47 
29U C48 H48A SING N N 48 
29U C48 H48B SING N N 49 
29U C33 H33A SING N N 50 
# 
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 
29U SMILES           ACDLabs              10.04 O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC)CCC2                                                                                                                                  
29U InChI            InChI                1.02b InChI=1/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1/f/h19,21H,20H2/b19-15- 
29U InChIKey         InChI                1.02b YHAMQFKGUUSJMU-DSRBATBVDL                                                                                                                                                        
29U SMILES_CANONICAL CACTVS               3.341 CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N                                                                                                                               
29U SMILES           CACTVS               3.341 CC[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N                                                                                                                                  
29U SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC)N)\N                                                                                                                        
29U SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)CNC(=O)C2CCCN2C(=O)C(CC)N)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 
29U "SYSTEMATIC NAME" ACDLabs              10.04 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide                         
29U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide 
# 
