data_A1AZU
# 
_chem_comp.id                                    A1AZU 
_chem_comp.name                                  "4-[(diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H35 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-24 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        409.564 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZU 
_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        9CSD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1AZU C11  C1  C 0 1 N N R N N N 107.743 121.728 119.651 3.122  -2.061 -0.087 C11  A1AZU 1  
A1AZU C12  C2  C 0 1 N N N N N N 108.439 121.975 118.339 3.413  -3.190 0.919  C12  A1AZU 2  
A1AZU C13  C3  C 0 1 N N N N N N 106.937 120.161 118.028 3.885  -4.051 -1.235 C13  A1AZU 3  
A1AZU C14  C4  C 0 1 N N N N N N 106.911 120.503 119.527 3.077  -2.750 -1.470 C14  A1AZU 4  
A1AZU C01  C5  C 0 1 N N N N N N 109.770 120.537 120.626 0.704  -2.174 0.194  C01  A1AZU 5  
A1AZU C02  C6  C 0 1 N N N N N N 108.685 122.496 121.876 1.765  -0.007 0.529  C02  A1AZU 6  
A1AZU C03  C7  C 0 1 N N N N N N 108.791 123.965 121.446 1.982  0.810  -0.747 C03  A1AZU 7  
A1AZU C04  C8  C 0 1 Y N N N N N 110.256 124.389 121.329 1.914  2.279  -0.420 C04  A1AZU 8  
A1AZU C05  C9  C 0 1 Y N N N N N 110.984 124.656 122.474 0.726  2.968  -0.576 C05  A1AZU 9  
A1AZU C06  C10 C 0 1 Y N N N N N 112.308 125.045 122.378 0.664  4.317  -0.276 C06  A1AZU 10 
A1AZU C07  C11 C 0 1 Y N N N N N 112.904 125.172 121.137 1.788  4.979  0.179  C07  A1AZU 11 
A1AZU C08  C12 C 0 1 Y N N N N N 112.177 124.906 119.993 2.978  4.295  0.336  C08  A1AZU 12 
A1AZU C09  C13 C 0 1 Y N N N N N 110.852 124.519 120.086 3.043  2.941  0.042  C09  A1AZU 13 
A1AZU C10  C14 C 0 1 N N N N N N 109.900 125.354 118.092 5.336  3.013  0.663  C10  A1AZU 14 
A1AZU C15  C15 C 0 1 Y N N N N N 110.863 120.296 121.673 -0.609 -1.526 0.402  C15  A1AZU 15 
A1AZU C16  C16 C 0 1 Y N N N N N 112.002 121.084 121.671 -0.768 -0.165 0.140  C16  A1AZU 16 
A1AZU C17  C17 C 0 1 Y N N N N N 112.997 120.868 122.603 -1.995 0.434  0.337  C17  A1AZU 17 
A1AZU C18  C18 C 0 1 Y N N N N N 112.857 119.861 123.540 -3.067 -0.313 0.793  C18  A1AZU 18 
A1AZU C19  C19 C 0 1 N N N N N N 113.956 119.613 124.570 -4.405 0.348  1.006  C19  A1AZU 19 
A1AZU C20  C20 C 0 1 N N N N N N 116.269 118.995 124.017 -6.613 0.629  0.054  C20  A1AZU 20 
A1AZU C21  C21 C 0 1 N N N N N N 116.877 118.978 125.420 -7.256 -0.170 1.189  C21  A1AZU 21 
A1AZU C22  C22 C 0 1 N N N N N N 114.614 117.211 124.376 -4.656 0.772  -1.365 C22  A1AZU 22 
A1AZU C23  C23 C 0 1 N N N N N N 114.394 116.966 125.870 -5.419 0.329  -2.614 C23  A1AZU 23 
A1AZU C24  C24 C 0 1 Y N N N N N 111.724 119.070 123.539 -2.916 -1.663 1.055  C24  A1AZU 24 
A1AZU C25  C25 C 0 1 Y N N N N N 110.727 119.284 122.605 -1.696 -2.275 0.857  C25  A1AZU 25 
A1AZU N01  N1  N 0 1 N N N N N N 108.749 121.590 120.734 1.831  -1.435 0.211  N01  A1AZU 26 
A1AZU N02  N2  N 0 1 N N N N N N 108.124 120.873 117.459 3.495  -4.448 0.146  N02  A1AZU 27 
A1AZU N03  N3  N 0 1 N N N N N N 114.864 118.607 124.033 -5.248 0.139  -0.179 N03  A1AZU 28 
A1AZU O01  O1  O 0 1 N N N N N N 109.761 119.838 119.672 0.766  -3.374 0.006  O01  A1AZU 29 
A1AZU O02  O2  O 0 1 N N N N N N 110.117 124.250 118.925 4.212  2.266  0.195  O02  A1AZU 30 
A1AZU H111 H1  H 0 0 N N N N N N 107.090 122.585 119.873 3.917  -1.316 -0.060 H111 A1AZU 31 
A1AZU H122 H2  H 0 0 N N N N N N 109.526 122.029 118.496 4.360  -3.002 1.424  H122 A1AZU 32 
A1AZU H121 H3  H 0 0 N N N N N N 108.084 122.919 117.899 2.608  -3.253 1.651  H121 A1AZU 33 
A1AZU H131 H4  H 0 0 N N N N N N 106.014 120.509 117.541 3.596  -4.818 -1.953 H131 A1AZU 34 
A1AZU H132 H5  H 0 0 N N N N N N 107.039 119.075 117.886 4.955  -3.855 -1.292 H132 A1AZU 35 
A1AZU H142 H6  H 0 0 N N N N N N 105.882 120.698 119.862 2.050  -2.979 -1.752 H142 A1AZU 36 
A1AZU H141 H7  H 0 0 N N N N N N 107.340 119.681 120.119 3.557  -2.129 -2.227 H141 A1AZU 37 
A1AZU H022 H8  H 0 0 N N N N N N 107.728 122.346 122.396 2.540  0.241  1.255  H022 A1AZU 38 
A1AZU H021 H9  H 0 0 N N N N N N 109.514 122.265 122.561 0.786  0.228  0.948  H021 A1AZU 39 
A1AZU H032 H10 H 0 0 N N N N N N 108.291 124.597 122.194 2.960  0.576  -1.166 H032 A1AZU 40 
A1AZU H031 H11 H 0 0 N N N N N N 108.299 124.092 120.470 1.207  0.563  -1.472 H031 A1AZU 41 
A1AZU H051 H12 H 0 0 N N N N N N 110.519 124.561 123.444 -0.153 2.453  -0.932 H051 A1AZU 42 
A1AZU H061 H13 H 0 0 N N N N N N 112.877 125.250 123.273 -0.266 4.853  -0.399 H061 A1AZU 43 
A1AZU H071 H14 H 0 0 N N N N N N 113.937 125.479 121.062 1.737  6.032  0.412  H071 A1AZU 44 
A1AZU H081 H15 H 0 0 N N N N N N 112.644 125.000 119.024 3.856  4.812  0.696  H081 A1AZU 45 
A1AZU H102 H16 H 0 0 N N N N N N 109.317 125.042 117.213 6.203  2.356  0.741  H102 A1AZU 46 
A1AZU H101 H17 H 0 0 N N N N N N 109.345 126.126 118.644 5.553  3.820  -0.037 H101 A1AZU 47 
A1AZU H103 H18 H 0 0 N N N N N N 110.868 125.762 117.764 5.110  3.434  1.643  H103 A1AZU 48 
A1AZU H161 H19 H 0 0 N N N N N N 112.112 121.870 120.938 0.068  0.419  -0.216 H161 A1AZU 49 
A1AZU H171 H20 H 0 0 N N N N N N 113.884 121.485 122.600 -2.120 1.487  0.134  H171 A1AZU 50 
A1AZU H191 H21 H 0 0 N N N N N N 114.505 120.547 124.761 -4.890 -0.088 1.879  H191 A1AZU 51 
A1AZU H192 H22 H 0 0 N N N N N N 113.512 119.251 125.509 -4.261 1.416  1.166  H192 A1AZU 52 
A1AZU H201 H23 H 0 0 N N N N N N 116.825 118.293 123.379 -7.202 0.508  -0.855 H201 A1AZU 53 
A1AZU H202 H24 H 0 0 N N N N N N 116.353 120.011 123.604 -6.579 1.684  0.326  H202 A1AZU 54 
A1AZU H212 H25 H 0 0 N N N N N N 117.935 119.276 125.366 -8.300 0.123  1.294  H212 A1AZU 55 
A1AZU H211 H26 H 0 0 N N N N N N 116.331 119.682 126.065 -7.199 -1.235 0.961  H211 A1AZU 56 
A1AZU H213 H27 H 0 0 N N N N N N 116.803 117.964 125.839 -6.726 0.031  2.120  H213 A1AZU 57 
A1AZU H222 H28 H 0 0 N N N N N N 113.716 116.878 123.835 -3.611 0.474  -1.452 H222 A1AZU 58 
A1AZU H221 H29 H 0 0 N N N N N N 115.480 116.615 124.052 -4.717 1.856  -1.266 H221 A1AZU 59 
A1AZU H232 H30 H 0 0 N N N N N N 114.213 115.895 126.044 -5.358 -0.754 -2.712 H232 A1AZU 60 
A1AZU H233 H31 H 0 0 N N N N N N 115.287 117.282 126.429 -6.464 0.628  -2.526 H233 A1AZU 61 
A1AZU H231 H32 H 0 0 N N N N N N 113.523 117.545 126.212 -4.980 0.799  -3.494 H231 A1AZU 62 
A1AZU H241 H33 H 0 0 N N N N N N 111.617 118.282 124.270 -3.757 -2.240 1.411  H241 A1AZU 63 
A1AZU H251 H34 H 0 0 N N N N N N 109.844 118.662 122.604 -1.580 -3.330 1.058  H251 A1AZU 64 
A1AZU H1   H35 H 0 1 N N N N N N 108.902 120.248 117.404 2.609  -4.931 0.147  H1   A1AZU 65 
# 
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 
A1AZU N02 C13  SING N N 1  
A1AZU N02 C12  SING N N 2  
A1AZU C13 C14  SING N N 3  
A1AZU C10 O02  SING N N 4  
A1AZU C12 C11  SING N N 5  
A1AZU O02 C09  SING N N 6  
A1AZU C14 C11  SING N N 7  
A1AZU C11 N01  SING N N 8  
A1AZU O01 C01  DOUB N N 9  
A1AZU C08 C09  DOUB Y N 10 
A1AZU C08 C07  SING Y N 11 
A1AZU C09 C04  SING Y N 12 
A1AZU C01 N01  SING N N 13 
A1AZU C01 C15  SING N N 14 
A1AZU N01 C02  SING N N 15 
A1AZU C07 C06  DOUB Y N 16 
A1AZU C04 C03  SING N N 17 
A1AZU C04 C05  DOUB Y N 18 
A1AZU C03 C02  SING N N 19 
A1AZU C16 C15  DOUB Y N 20 
A1AZU C16 C17  SING Y N 21 
A1AZU C15 C25  SING Y N 22 
A1AZU C06 C05  SING Y N 23 
A1AZU C17 C18  DOUB Y N 24 
A1AZU C25 C24  DOUB Y N 25 
A1AZU C24 C18  SING Y N 26 
A1AZU C18 C19  SING N N 27 
A1AZU C20 N03  SING N N 28 
A1AZU C20 C21  SING N N 29 
A1AZU N03 C22  SING N N 30 
A1AZU N03 C19  SING N N 31 
A1AZU C22 C23  SING N N 32 
A1AZU C11 H111 SING N N 33 
A1AZU C12 H122 SING N N 34 
A1AZU C12 H121 SING N N 35 
A1AZU C13 H131 SING N N 36 
A1AZU C13 H132 SING N N 37 
A1AZU C14 H142 SING N N 38 
A1AZU C14 H141 SING N N 39 
A1AZU C02 H022 SING N N 40 
A1AZU C02 H021 SING N N 41 
A1AZU C03 H032 SING N N 42 
A1AZU C03 H031 SING N N 43 
A1AZU C05 H051 SING N N 44 
A1AZU C06 H061 SING N N 45 
A1AZU C07 H071 SING N N 46 
A1AZU C08 H081 SING N N 47 
A1AZU C10 H102 SING N N 48 
A1AZU C10 H101 SING N N 49 
A1AZU C10 H103 SING N N 50 
A1AZU C16 H161 SING N N 51 
A1AZU C17 H171 SING N N 52 
A1AZU C19 H191 SING N N 53 
A1AZU C19 H192 SING N N 54 
A1AZU C20 H201 SING N N 55 
A1AZU C20 H202 SING N N 56 
A1AZU C21 H212 SING N N 57 
A1AZU C21 H211 SING N N 58 
A1AZU C21 H213 SING N N 59 
A1AZU C22 H222 SING N N 60 
A1AZU C22 H221 SING N N 61 
A1AZU C23 H232 SING N N 62 
A1AZU C23 H233 SING N N 63 
A1AZU C23 H231 SING N N 64 
A1AZU C24 H241 SING N N 65 
A1AZU C25 H251 SING N N 66 
A1AZU N02 H1   SING N N 67 
# 
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 
A1AZU SMILES           ACDLabs              12.01 "CCN(CC)Cc1ccc(cc1)C(=O)N(CCc1ccccc1OC)C1CCNC1"                                                                                                            
A1AZU InChI            InChI                1.06  "InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1" 
A1AZU InChIKey         InChI                1.06  XKPJTOHUPQWSOJ-HSZRJFAPSA-N                                                                                                                                
A1AZU SMILES_CANONICAL CACTVS               3.385 "CCN(CC)Cc1ccc(cc1)C(=O)N(CCc2ccccc2OC)[C@@H]3CCNC3"                                                                                                       
A1AZU SMILES           CACTVS               3.385 "CCN(CC)Cc1ccc(cc1)C(=O)N(CCc2ccccc2OC)[CH]3CCNC3"                                                                                                         
A1AZU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)Cc1ccc(cc1)C(=O)N(CCc2ccccc2OC)[C@@H]3CCNC3"                                                                                                       
A1AZU SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(CC)Cc1ccc(cc1)C(=O)N(CCc2ccccc2OC)C3CCNC3"                                                                                                            
# 
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 
A1AZU "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide"        
A1AZU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(diethylaminomethyl)-~{N}-[2-(2-methoxyphenyl)ethyl]-~{N}-[(3~{R})-pyrrolidin-3-yl]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 
A1AZU "Create component" 2024-07-24 RCSB 
A1AZU "Initial release"  2025-04-23 RCSB 
# 
