data_A1AFX
# 
_chem_comp.id                                    A1AFX 
_chem_comp.name                                  "2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H28 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-26 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        368.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AFX 
_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        9AS9 
_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 
A1AFX C12  C1  C 0 1 Y N N N N N 124.114 128.306 98.704  -4.818 -0.223 -0.172 C12  A1AFX 1  
A1AFX C13  C2  C 0 1 Y N N N N N 125.211 127.501 98.841  -6.129 -0.430 0.234  C13  A1AFX 2  
A1AFX C14  C3  C 0 1 Y N N N N N 126.246 127.579 97.938  -6.652 -1.708 0.251  C14  A1AFX 3  
A1AFX C15  C4  C 0 1 Y N N N N N 126.171 128.464 96.887  -5.871 -2.782 -0.134 C15  A1AFX 4  
A1AFX C16  C5  C 0 1 Y N N N N N 125.062 129.263 96.746  -4.564 -2.579 -0.538 C16  A1AFX 5  
A1AFX C25  C6  C 0 1 N N N N N N 128.690 136.469 94.723  6.584  1.222  0.450  C25  A1AFX 6  
A1AFX C01  C7  C 0 1 Y N N N N N 125.367 134.803 96.767  2.383  0.958  0.329  C01  A1AFX 7  
A1AFX C02  C8  C 0 1 Y N N N N N 126.384 135.547 96.213  3.703  1.166  -0.041 C02  A1AFX 8  
A1AFX C03  C9  C 0 1 Y N N N N N 127.649 135.436 96.733  4.581  0.094  -0.103 C03  A1AFX 9  
A1AFX C04  C10 C 0 1 Y N N N N N 127.877 134.577 97.795  4.133  -1.189 0.207  C04  A1AFX 10 
A1AFX C05  C11 C 0 1 Y N N N N N 126.860 133.824 98.337  2.814  -1.390 0.575  C05  A1AFX 11 
A1AFX C06  C12 C 0 1 Y N N N N N 125.602 133.944 97.814  1.941  -0.319 0.637  C06  A1AFX 12 
A1AFX C07  C13 C 0 1 N N N N N N 124.481 133.140 98.440  0.506  -0.542 1.039  C07  A1AFX 13 
A1AFX C08  C14 C 0 1 N N N N N N 123.694 132.277 97.484  -0.356 -0.704 -0.215 C08  A1AFX 14 
A1AFX C10  C15 C 0 1 N N N N N N 122.842 130.065 97.485  -2.614 -1.081 -1.004 C10  A1AFX 15 
A1AFX C11  C16 C 0 1 Y N N N N N 124.042 129.174 97.654  -4.038 -1.301 -0.563 C11  A1AFX 16 
A1AFX C18  C17 C 0 1 N N N N N N 123.177 129.126 100.678 -5.163 2.096  0.221  C18  A1AFX 17 
A1AFX C19  C18 C 0 1 N N N N N N 124.229 128.668 101.677 -4.440 3.375  0.138  C19  A1AFX 18 
A1AFX C20  C19 C 0 1 N N N N N N 125.061 128.348 102.456 -3.863 4.395  0.072  C20  A1AFX 19 
A1AFX C22  C20 C 0 1 N N N N N N 129.240 134.315 99.690  4.465  -3.529 0.477  C22  A1AFX 20 
A1AFX C24  C21 C 0 1 N N N N N N 129.791 136.787 96.926  6.003  0.787  -1.860 C24  A1AFX 21 
A1AFX C27  C22 C 0 1 N N N N N N 123.513 136.158 96.543  2.046  3.297  0.065  C27  A1AFX 22 
A1AFX N09  N1  N 0 1 N N N N N N 123.065 131.249 98.280  -1.755 -0.921 0.177  N09  A1AFX 23 
A1AFX N23  N2  N 0 1 N N N N N N 128.710 136.226 96.143  5.914  0.301  -0.477 N23  A1AFX 24 
A1AFX O17  O1  O 0 1 N N N N N N 123.084 128.215 99.629  -4.301 1.033  -0.190 O17  A1AFX 25 
A1AFX O21  O2  O 0 1 N N N N N N 129.157 134.453 98.314  4.992  -2.242 0.146  O21  A1AFX 26 
A1AFX O26  O3  O 0 1 N N N N N N 124.087 134.926 96.246  1.523  2.009  0.396  O26  A1AFX 27 
A1AFX H131 H1  H 0 0 N N N N N N 125.265 126.801 99.662  -6.740 0.409  0.535  H131 A1AFX 28 
A1AFX H141 H2  H 0 0 N N N N N N 127.115 126.948 98.054  -7.673 -1.869 0.567  H141 A1AFX 29 
A1AFX H151 H3  H 0 0 N N N N N N 126.981 128.530 96.176  -6.282 -3.780 -0.119 H151 A1AFX 30 
A1AFX H161 H4  H 0 0 N N N N N N 124.996 129.958 95.922  -3.956 -3.419 -0.838 H161 A1AFX 31 
A1AFX H252 H5  H 0 0 N N N N N N 129.560 137.080 94.443  6.564  0.804  1.456  H252 A1AFX 32 
A1AFX H251 H6  H 0 0 N N N N N N 128.728 135.510 94.186  7.618  1.365  0.136  H251 A1AFX 33 
A1AFX H253 H7  H 0 0 N N N N N N 127.766 137.002 94.455  6.067  2.182  0.445  H253 A1AFX 34 
A1AFX H021 H8  H 0 0 N N N N N N 126.189 136.208 95.382  4.047  2.161  -0.281 H021 A1AFX 35 
A1AFX H051 H9  H 0 0 N N N N N N 127.052 133.151 99.160  2.467  -2.384 0.815  H051 A1AFX 36 
A1AFX H072 H10 H 0 0 N N N N N N 123.783 133.844 98.916  0.434  -1.444 1.648  H072 A1AFX 37 
A1AFX H071 H11 H 0 0 N N N N N N 124.920 132.485 99.207  0.152  0.313  1.615  H071 A1AFX 38 
A1AFX H081 H12 H 0 0 N N N N N N 124.366 131.824 96.741  -0.285 0.197  -0.823 H081 A1AFX 39 
A1AFX H082 H13 H 0 0 N N N N N N 122.931 132.879 96.969  -0.003 -1.560 -0.790 H082 A1AFX 40 
A1AFX H102 H14 H 0 0 N N N N N N 122.725 130.340 96.426  -2.276 -1.940 -1.585 H102 A1AFX 41 
A1AFX H101 H15 H 0 0 N N N N N N 121.937 129.545 97.831  -2.559 -0.182 -1.618 H101 A1AFX 42 
A1AFX H182 H16 H 0 0 N N N N N N 123.459 130.112 100.280 -5.485 1.926  1.249  H182 A1AFX 43 
A1AFX H181 H17 H 0 0 N N N N N N 122.203 129.199 101.184 -6.036 2.129  -0.432 H181 A1AFX 44 
A1AFX H201 H18 H 0 0 N N N N N N 125.806 128.061 103.154 -3.347 5.308  0.012  H201 A1AFX 45 
A1AFX H223 H19 H 0 0 N N N N N N 130.295 134.225 99.987  5.252  -4.278 0.389  H223 A1AFX 46 
A1AFX H222 H20 H 0 0 N N N N N N 128.797 135.197 100.174 4.089  -3.515 1.500  H222 A1AFX 47 
A1AFX H221 H21 H 0 0 N N N N N N 128.694 133.412 100.001 3.651  -3.774 -0.205 H221 A1AFX 48 
A1AFX H242 H22 H 0 0 N N N N N N 129.660 136.512 97.983  7.050  0.939  -2.125 H242 A1AFX 49 
A1AFX H243 H23 H 0 0 N N N N N N 130.751 136.393 96.561  5.561  0.053  -2.533 H243 A1AFX 50 
A1AFX H241 H24 H 0 0 N N N N N N 129.783 137.883 96.829  5.465  1.731  -1.949 H241 A1AFX 51 
A1AFX H272 H25 H 0 0 N N N N N N 122.503 136.206 96.110  2.416  3.287  -0.960 H272 A1AFX 52 
A1AFX H271 H26 H 0 0 N N N N N N 123.450 136.279 97.634  1.257  4.044  0.159  H271 A1AFX 53 
A1AFX H273 H27 H 0 0 N N N N N N 124.132 136.963 96.120  2.862  3.543  0.745  H273 A1AFX 54 
A1AFX H091 H28 H 0 0 N N N N N N 123.658 131.021 99.052  -1.839 -1.714 0.795  H091 A1AFX 55 
# 
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 
A1AFX C25 N23  SING N N 1  
A1AFX N23 C03  SING N N 2  
A1AFX N23 C24  SING N N 3  
A1AFX C02 C03  DOUB Y N 4  
A1AFX C02 C01  SING Y N 5  
A1AFX O26 C27  SING N N 6  
A1AFX O26 C01  SING N N 7  
A1AFX C03 C04  SING Y N 8  
A1AFX C16 C15  DOUB Y N 9  
A1AFX C16 C11  SING Y N 10 
A1AFX C01 C06  DOUB Y N 11 
A1AFX C15 C14  SING Y N 12 
A1AFX C08 N09  SING N N 13 
A1AFX C08 C07  SING N N 14 
A1AFX C10 C11  SING N N 15 
A1AFX C10 N09  SING N N 16 
A1AFX C11 C12  DOUB Y N 17 
A1AFX C04 O21  SING N N 18 
A1AFX C04 C05  DOUB Y N 19 
A1AFX C06 C05  SING Y N 20 
A1AFX C06 C07  SING N N 21 
A1AFX C14 C13  DOUB Y N 22 
A1AFX O21 C22  SING N N 23 
A1AFX C12 C13  SING Y N 24 
A1AFX C12 O17  SING N N 25 
A1AFX O17 C18  SING N N 26 
A1AFX C18 C19  SING N N 27 
A1AFX C19 C20  TRIP N N 28 
A1AFX C13 H131 SING N N 29 
A1AFX C14 H141 SING N N 30 
A1AFX C15 H151 SING N N 31 
A1AFX C16 H161 SING N N 32 
A1AFX C25 H252 SING N N 33 
A1AFX C25 H251 SING N N 34 
A1AFX C25 H253 SING N N 35 
A1AFX C02 H021 SING N N 36 
A1AFX C05 H051 SING N N 37 
A1AFX C07 H072 SING N N 38 
A1AFX C07 H071 SING N N 39 
A1AFX C08 H081 SING N N 40 
A1AFX C08 H082 SING N N 41 
A1AFX C10 H102 SING N N 42 
A1AFX C10 H101 SING N N 43 
A1AFX C18 H182 SING N N 44 
A1AFX C18 H181 SING N N 45 
A1AFX C20 H201 SING N N 46 
A1AFX C22 H223 SING N N 47 
A1AFX C22 H222 SING N N 48 
A1AFX C22 H221 SING N N 49 
A1AFX C24 H242 SING N N 50 
A1AFX C24 H243 SING N N 51 
A1AFX C24 H241 SING N N 52 
A1AFX C27 H272 SING N N 53 
A1AFX C27 H271 SING N N 54 
A1AFX C27 H273 SING N N 55 
A1AFX N09 H091 SING N N 56 
# 
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 
A1AFX SMILES           ACDLabs              12.01 "COc1cc(CCNCc2ccccc2OCC#C)c(cc1N(C)C)OC"                                                                                                
A1AFX InChI            InChI                1.06  "InChI=1S/C22H28N2O3/c1-6-13-27-20-10-8-7-9-18(20)16-23-12-11-17-14-22(26-5)19(24(2)3)15-21(17)25-4/h1,7-10,14-15,23H,11-13,16H2,2-5H3" 
A1AFX InChIKey         InChI                1.06  NDHJMNFRHQYXKX-UHFFFAOYSA-N                                                                                                             
A1AFX SMILES_CANONICAL CACTVS               3.385 "COc1cc(N(C)C)c(OC)cc1CCNCc2ccccc2OCC#C"                                                                                                
A1AFX SMILES           CACTVS               3.385 "COc1cc(N(C)C)c(OC)cc1CCNCc2ccccc2OCC#C"                                                                                                
A1AFX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1cc(c(cc1OC)CCNCc2ccccc2OCC#C)OC"                                                                                                
A1AFX SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1cc(c(cc1OC)CCNCc2ccccc2OCC#C)OC"                                                                                                
# 
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 
A1AFX "SYSTEMATIC NAME" ACDLabs              12.01 "2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline" 
A1AFX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,5-dimethoxy-~{N},~{N}-dimethyl-4-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]aniline"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AFX "Create component" 2024-02-26 RCSB 
A1AFX "Initial release"  2025-04-02 RCSB 
# 
