data_A1AZL
# 
_chem_comp.id                                    A1AZL 
_chem_comp.name                                  "4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-19 
_chem_comp.pdbx_modified_date                    2024-08-02 
_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                        376.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZL 
_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        9CPI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AZL C1  C1  C 0 1 Y N N N N N -5.663 1.641  22.038 5.312  0.095  0.137  C1  A1AZL 1  
A1AZL N1  N1  N 0 1 N N N N N N -5.182 3.862  23.042 7.365  -0.215 -1.139 N1  A1AZL 2  
A1AZL O1  O1  O 0 1 N N N N N N -2.903 -1.775 19.534 0.808  -0.845 -1.166 O1  A1AZL 3  
A1AZL C2  C2  C 0 1 Y N N N N N -5.508 0.262  22.279 4.502  0.096  -1.000 C2  A1AZL 4  
A1AZL N2  N2  N 0 1 N N N N N N -5.735 2.181  24.458 7.626  -0.079 1.079  N2  A1AZL 5  
A1AZL C3  C3  C 0 1 Y N N N N N -5.267 -0.625 21.223 3.139  0.249  -0.872 C3  A1AZL 6  
A1AZL N3  N3  N 0 1 N N N N N N -4.946 -1.038 18.830 1.189  0.556  0.514  N3  A1AZL 7  
A1AZL C4  C4  C 0 1 Y N N N N N -5.221 -0.158 19.912 2.570  0.402  0.388  C4  A1AZL 8  
A1AZL N4  N4  N 0 1 N N N N N N -3.509 -5.348 13.069 -5.775 2.121  0.008  N4  A1AZL 9  
A1AZL C5  C5  C 0 1 Y N N N N N -5.408 1.210  19.642 3.375  0.401  1.522  C5  A1AZL 10 
A1AZL N5  N5  N 0 1 N N N N N N -2.646 -3.347 12.474 -6.221 -0.059 -0.221 N5  A1AZL 11 
A1AZL C6  C6  C 0 1 Y N N N N N -5.615 2.106  20.701 4.738  0.243  1.400  C6  A1AZL 12 
A1AZL N6  N6  N 0 1 N N N N N N 0.788  -1.687 12.743 -5.677 -3.600 0.832  N6  A1AZL 13 
A1AZL C7  C7  C 0 1 N N N N N N -3.767 -1.757 18.666 0.360  -0.069 -0.345 C7  A1AZL 14 
A1AZL C8  C8  C 0 1 Y N N N N N -3.115 -3.698 14.855 -3.824 0.672  -0.181 C8  A1AZL 15 
A1AZL C9  C9  C 0 1 Y N N N N N -4.340 -3.067 15.114 -3.310 -0.218 -1.124 C9  A1AZL 16 
A1AZL C10 C10 C 0 1 Y N N N N N -4.579 -2.446 16.343 -1.954 -0.459 -1.178 C10 A1AZL 17 
A1AZL C11 C11 C 0 1 Y N N N N N -3.597 -2.499 17.359 -1.095 0.189  -0.288 C11 A1AZL 18 
A1AZL C12 C12 C 0 1 Y N N N N N -2.406 -3.205 17.119 -1.610 1.080  0.655  C12 A1AZL 19 
A1AZL C13 C13 C 0 1 Y N N N N N -2.158 -3.805 15.879 -2.966 1.319  0.708  C13 A1AZL 20 
A1AZL C14 C14 C 0 1 N N N N N N -5.784 2.621  23.145 6.776  -0.069 0.003  C14 A1AZL 21 
A1AZL C15 C15 C 0 1 N N N N N N -4.698 4.304  24.350 8.815  -0.353 -0.946 C15 A1AZL 22 
A1AZL C16 C16 C 0 1 N N N N N N -5.051 3.139  25.312 9.000  -0.260 0.581  C16 A1AZL 23 
A1AZL C17 C17 C 0 1 N N N N N N -2.810 -4.247 13.513 -5.281 0.935  -0.128 C17 A1AZL 24 
A1AZL C18 C18 C 0 1 N N N N N N -3.783 -5.239 11.623 -7.243 2.058  0.025  C18 A1AZL 25 
A1AZL C19 C19 C 0 1 N N N N N N -2.996 -3.977 11.203 -7.555 0.557  -0.132 C19 A1AZL 26 
A1AZL C20 C20 C 0 1 N N N N N N -1.673 -2.247 12.491 -5.944 -1.489 -0.380 C20 A1AZL 27 
A1AZL C21 C21 C 0 1 N N N N N N -0.232 -2.781 12.655 -5.954 -2.166 0.992  C21 A1AZL 28 
A1AZL H2  H3  H 0 1 N N N N N N -5.576 -0.115 23.289 4.943  -0.022 -1.979 H2  A1AZL 29 
A1AZL H24 H4  H 0 1 N N N N N N -6.121 1.315  24.777 7.367  0.017  2.008  H24 A1AZL 30 
A1AZL H4  H6  H 0 1 N N N N N N -5.116 -1.675 21.426 2.511  0.250  -1.751 H4  A1AZL 31 
A1AZL H26 H7  H 0 1 N N N N N N -5.655 -1.149 18.133 0.826  1.113  1.220  H26 A1AZL 32 
A1AZL H3  H10 H 0 1 N N N N N N -5.392 1.569  18.623 2.931  0.520  2.499  H3  A1AZL 33 
A1AZL H1  H12 H 0 1 N N N N N N -5.739 3.159  20.495 5.363  0.242  2.281  H1  A1AZL 34 
A1AZL H21 H13 H 0 1 N N N N N N 1.698  -2.087 12.848 -4.805 -3.748 0.347  H21 A1AZL 35 
A1AZL H22 H14 H 0 1 N N N N N N 0.760  -1.137 11.908 -5.678 -4.070 1.724  H22 A1AZL 36 
A1AZL H8  H16 H 0 1 N N N N N N -5.108 -3.061 14.355 -3.975 -0.719 -1.812 H8  A1AZL 37 
A1AZL H6  H17 H 0 1 N N N N N N -5.510 -1.927 16.516 -1.557 -1.148 -1.908 H6  A1AZL 38 
A1AZL H5  H18 H 0 1 N N N N N N -1.669 -3.286 17.905 -0.946 1.581  1.344  H5  A1AZL 39 
A1AZL H7  H19 H 0 1 N N N N N N -1.239 -4.346 15.710 -3.364 2.009  1.438  H7  A1AZL 40 
A1AZL H12 H21 H 0 1 N N N N N N -3.611 4.472  24.326 9.159  -1.319 -1.315 H12 A1AZL 41 
A1AZL H11 H22 H 0 1 N N N N N N -5.205 5.230  24.659 9.346  0.458  -1.445 H11 A1AZL 42 
A1AZL H10 H23 H 0 1 N N N N N N -4.141 2.698  25.745 9.620  0.599  0.842  H10 A1AZL 43 
A1AZL H9  H24 H 0 1 N N N N N N -5.711 3.485  26.121 9.433  -1.180 0.973  H9  A1AZL 44 
A1AZL H14 H26 H 0 1 N N N N N N -4.859 -5.112 11.435 -7.630 2.431  0.974  H14 A1AZL 45 
A1AZL H13 H27 H 0 1 N N N N N N -3.419 -6.127 11.085 -7.659 2.626  -0.806 H13 A1AZL 46 
A1AZL H15 H28 H 0 1 N N N N N N -2.092 -4.249 10.638 -8.124 0.376  -1.045 H15 A1AZL 47 
A1AZL H16 H29 H 0 1 N N N N N N -3.622 -3.309 10.594 -8.094 0.183  0.738  H16 A1AZL 48 
A1AZL H17 H30 H 0 1 N N N N N N -1.744 -1.690 11.545 -6.709 -1.938 -1.013 H17 A1AZL 49 
A1AZL H18 H31 H 0 1 N N N N N N -1.905 -1.575 13.331 -4.966 -1.620 -0.843 H18 A1AZL 50 
A1AZL H20 H32 H 0 1 N N N N N N -0.183 -3.382 13.575 -6.932 -2.035 1.455  H20 A1AZL 51 
A1AZL H19 H33 H 0 1 N N N N N N 0.008  -3.416 11.789 -5.189 -1.717 1.625  H19 A1AZL 52 
# 
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 
A1AZL C19 C18 SING N N 1  
A1AZL C19 N5  SING N N 2  
A1AZL C18 N4  SING N N 3  
A1AZL N5  C20 SING N N 4  
A1AZL N5  C17 SING N N 5  
A1AZL C20 C21 SING N N 6  
A1AZL C21 N6  SING N N 7  
A1AZL N4  C17 DOUB N N 8  
A1AZL C17 C8  SING N N 9  
A1AZL C8  C9  DOUB Y N 10 
A1AZL C8  C13 SING Y N 11 
A1AZL C9  C10 SING Y N 12 
A1AZL C13 C12 DOUB Y N 13 
A1AZL C10 C11 DOUB Y N 14 
A1AZL C12 C11 SING Y N 15 
A1AZL C11 C7  SING N N 16 
A1AZL C7  N3  SING N N 17 
A1AZL C7  O1  DOUB N N 18 
A1AZL N3  C4  SING N N 19 
A1AZL C5  C4  DOUB Y N 20 
A1AZL C5  C6  SING Y N 21 
A1AZL C4  C3  SING Y N 22 
A1AZL C6  C1  DOUB Y N 23 
A1AZL C3  C2  DOUB Y N 24 
A1AZL C1  C2  SING Y N 25 
A1AZL C1  C14 SING N N 26 
A1AZL N1  C14 DOUB N N 27 
A1AZL N1  C15 SING N N 28 
A1AZL C14 N2  SING N N 29 
A1AZL C15 C16 SING N N 30 
A1AZL N2  C16 SING N N 31 
A1AZL C2  H2  SING N N 32 
A1AZL N2  H24 SING N N 33 
A1AZL C3  H4  SING N N 34 
A1AZL N3  H26 SING N N 35 
A1AZL C5  H3  SING N N 36 
A1AZL C6  H1  SING N N 37 
A1AZL N6  H21 SING N N 38 
A1AZL N6  H22 SING N N 39 
A1AZL C9  H8  SING N N 40 
A1AZL C10 H6  SING N N 41 
A1AZL C12 H5  SING N N 42 
A1AZL C13 H7  SING N N 43 
A1AZL C15 H12 SING N N 44 
A1AZL C15 H11 SING N N 45 
A1AZL C16 H10 SING N N 46 
A1AZL C16 H9  SING N N 47 
A1AZL C18 H14 SING N N 48 
A1AZL C18 H13 SING N N 49 
A1AZL C19 H15 SING N N 50 
A1AZL C19 H16 SING N N 51 
A1AZL C20 H17 SING N N 52 
A1AZL C20 H18 SING N N 53 
A1AZL C21 H20 SING N N 54 
A1AZL C21 H19 SING N N 55 
# 
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 
A1AZL SMILES           ACDLabs              12.01 "NCCN1CCN=C1c1ccc(cc1)C(=O)Nc1ccc(cc1)C1=NCCN1"                                                                                                 
A1AZL InChI            InChI                1.06  "InChI=1S/C21H24N6O/c22-9-13-27-14-12-25-20(27)16-1-3-17(4-2-16)21(28)26-18-7-5-15(6-8-18)19-23-10-11-24-19/h1-8H,9-14,22H2,(H,23,24)(H,26,28)" 
A1AZL InChIKey         InChI                1.06  MIXOGBPRHWAMGZ-UHFFFAOYSA-N                                                                                                                     
A1AZL SMILES_CANONICAL CACTVS               3.385 "NCCN1CCN=C1c2ccc(cc2)C(=O)Nc3ccc(cc3)C4=NCCN4"                                                                                                 
A1AZL SMILES           CACTVS               3.385 "NCCN1CCN=C1c2ccc(cc2)C(=O)Nc3ccc(cc3)C4=NCCN4"                                                                                                 
A1AZL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=NCCN2CCN)C(=O)Nc3ccc(cc3)C4=NCCN4"                                                                                                 
A1AZL SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=NCCN2CCN)C(=O)Nc3ccc(cc3)C4=NCCN4"                                                                                                 
# 
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 
A1AZL "SYSTEMATIC NAME" ACDLabs              12.01 "4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide"    
A1AZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[1-(2-azanylethyl)-4,5-dihydroimidazol-2-yl]-~{N}-[4-(4,5-dihydro-1~{H}-imidazol-2-yl)phenyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZL "Create component" 2024-07-19 RCSB 
A1AZL "Initial release"  2024-08-07 RCSB 
# 
