data_A1LX4
# 
_chem_comp.id                                    A1LX4 
_chem_comp.name                                  "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Atomoxetine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-09 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        255.355 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LX4 
_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        8Y92 
_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.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 
A1LX4 C10 C1  C 0 1 N N N N N N 111.881 91.774 113.336 2.194  -0.578 0.005  C10 A1LX4 1  
A1LX4 N12 N1  N 0 1 N N N N N N 112.332 89.765 114.572 4.366  0.549  0.085  N12 A1LX4 2  
A1LX4 C13 C2  C 0 1 N N N N N N 111.824 89.246 113.322 5.114  1.761  0.444  C13 A1LX4 3  
A1LX4 C15 C3  C 0 1 Y N N N N N 113.665 93.492 111.237 -0.312 -2.568 1.106  C15 A1LX4 4  
A1LX4 C17 C4  C 0 1 Y N N N N N 116.049 93.349 111.103 -1.303 -4.113 -0.430 C17 A1LX4 5  
A1LX4 C01 C5  C 0 1 N N N N N N 114.484 94.570 116.699 -0.824 2.798  -1.995 C01 A1LX4 6  
A1LX4 C02 C6  C 0 1 Y N N N N N 113.446 95.417 115.970 -1.488 2.317  -0.731 C02 A1LX4 7  
A1LX4 C03 C7  C 0 1 Y N N N N N 113.353 96.762 116.250 -2.621 2.952  -0.260 C03 A1LX4 8  
A1LX4 C04 C8  C 0 1 Y N N N N N 112.425 97.544 115.602 -3.231 2.511  0.900  C04 A1LX4 9  
A1LX4 C05 C9  C 0 1 Y N N N N N 111.583 96.988 114.668 -2.709 1.433  1.591  C05 A1LX4 10 
A1LX4 C06 C10 C 0 1 Y N N N N N 111.671 95.643 114.389 -1.576 0.794  1.125  C06 A1LX4 11 
A1LX4 C07 C11 C 0 1 Y N N N N N 112.598 94.859 115.037 -0.965 1.232  -0.042 C07 A1LX4 12 
A1LX4 O08 O1  O 0 1 N N N N N N 112.678 93.500 114.736 0.149  0.606  -0.503 O08 A1LX4 13 
A1LX4 C09 C12 C 0 1 N N R N N N 112.436 93.187 113.399 0.706  -0.419 0.323  C09 A1LX4 14 
A1LX4 C11 C13 C 0 1 N N N N N N 111.880 91.126 114.709 2.938  0.702  0.391  C11 A1LX4 15 
A1LX4 C14 C14 C 0 1 Y N N N N N 113.727 93.242 112.588 -0.007 -1.720 0.058  C14 A1LX4 16 
A1LX4 C16 C15 C 0 1 Y N N N N N 114.825 93.546 110.496 -0.960 -3.764 0.862  C16 A1LX4 17 
A1LX4 C18 C16 C 0 1 Y N N N N N 116.116 93.100 112.456 -1.008 -3.260 -1.478 C18 A1LX4 18 
A1LX4 C19 C17 C 0 1 Y N N N N N 114.954 93.044 113.192 -0.355 -2.067 -1.235 C19 A1LX4 19 
A1LX4 H1  H1  H 0 1 N N N N N N 110.850 91.810 112.955 2.598  -1.418 0.569  H1  A1LX4 20 
A1LX4 H2  H2  H 0 1 N N N N N N 112.503 91.174 112.656 2.319  -0.764 -1.062 H2  A1LX4 21 
A1LX4 H4  H4  H 0 1 N N N N N N 111.987 89.215 115.333 4.505  0.312  -0.886 H4  A1LX4 22 
A1LX4 H5  H5  H 0 1 N N N N N N 112.157 88.205 113.194 5.003  1.954  1.511  H5  A1LX4 23 
A1LX4 H6  H6  H 0 1 N N N N N N 110.725 89.281 113.330 6.169  1.621  0.207  H6  A1LX4 24 
A1LX4 H7  H7  H 0 1 N N N N N N 112.204 89.857 112.490 4.725  2.609  -0.120 H7  A1LX4 25 
A1LX4 H8  H8  H 0 1 N N N N N N 112.709 93.646 110.758 -0.039 -2.297 2.116  H8  A1LX4 26 
A1LX4 H9  H9  H 0 1 N N N N N N 116.955 93.390 110.516 -1.813 -5.046 -0.620 H9  A1LX4 27 
A1LX4 H10 H10 H 0 1 N N N N N N 115.424 94.569 116.127 -0.077 3.553  -1.749 H10 A1LX4 28 
A1LX4 H11 H11 H 0 1 N N N N N N 114.664 94.991 117.699 -0.341 1.958  -2.494 H11 A1LX4 29 
A1LX4 H12 H12 H 0 1 N N N N N N 114.113 93.539 116.797 -1.574 3.231  -2.657 H12 A1LX4 30 
A1LX4 H13 H13 H 0 1 N N N N N N 114.012 97.205 116.982 -3.031 3.794  -0.798 H13 A1LX4 31 
A1LX4 H14 H14 H 0 1 N N N N N N 112.358 98.598 115.828 -4.116 3.009  1.266  H14 A1LX4 32 
A1LX4 H15 H15 H 0 1 N N N N N N 110.857 97.603 114.156 -3.187 1.090  2.497  H15 A1LX4 33 
A1LX4 H16 H16 H 0 1 N N N N N N 111.010 95.201 113.658 -1.169 -0.047 1.665  H16 A1LX4 34 
A1LX4 H17 H17 H 0 1 N N N N N N 111.705 93.881 112.959 0.585  -0.146 1.371  H17 A1LX4 35 
A1LX4 H18 H18 H 0 1 N N N N N N 112.557 91.676 115.379 2.533  1.541  -0.174 H18 A1LX4 36 
A1LX4 H19 H19 H 0 1 N N N N N N 110.862 91.139 115.125 2.812  0.887  1.458  H19 A1LX4 37 
A1LX4 H20 H20 H 0 1 N N N N N N 114.777 93.743 109.435 -1.197 -4.426 1.682  H20 A1LX4 38 
A1LX4 H21 H21 H 0 1 N N N N N N 117.072 92.950 112.935 -1.288 -3.527 -2.486 H21 A1LX4 39 
A1LX4 H22 H22 H 0 1 N N N N N N 115.002 92.843 114.252 -0.117 -1.405 -2.054 H22 A1LX4 40 
# 
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 
A1LX4 C16 C17 DOUB Y N 1  
A1LX4 C16 C15 SING Y N 2  
A1LX4 C17 C18 SING Y N 3  
A1LX4 C15 C14 DOUB Y N 4  
A1LX4 C18 C19 DOUB Y N 5  
A1LX4 C14 C19 SING Y N 6  
A1LX4 C14 C09 SING N N 7  
A1LX4 C13 N12 SING N N 8  
A1LX4 C10 C09 SING N N 9  
A1LX4 C10 C11 SING N N 10 
A1LX4 C09 O08 SING N N 11 
A1LX4 C06 C05 DOUB Y N 12 
A1LX4 C06 C07 SING Y N 13 
A1LX4 N12 C11 SING N N 14 
A1LX4 C05 C04 SING Y N 15 
A1LX4 O08 C07 SING N N 16 
A1LX4 C07 C02 DOUB Y N 17 
A1LX4 C04 C03 DOUB Y N 18 
A1LX4 C02 C03 SING Y N 19 
A1LX4 C02 C01 SING N N 20 
A1LX4 C10 H1  SING N N 21 
A1LX4 C10 H2  SING N N 22 
A1LX4 N12 H4  SING N N 23 
A1LX4 C13 H5  SING N N 24 
A1LX4 C13 H6  SING N N 25 
A1LX4 C13 H7  SING N N 26 
A1LX4 C15 H8  SING N N 27 
A1LX4 C17 H9  SING N N 28 
A1LX4 C01 H10 SING N N 29 
A1LX4 C01 H11 SING N N 30 
A1LX4 C01 H12 SING N N 31 
A1LX4 C03 H13 SING N N 32 
A1LX4 C04 H14 SING N N 33 
A1LX4 C05 H15 SING N N 34 
A1LX4 C06 H16 SING N N 35 
A1LX4 C09 H17 SING N N 36 
A1LX4 C11 H18 SING N N 37 
A1LX4 C11 H19 SING N N 38 
A1LX4 C16 H20 SING N N 39 
A1LX4 C18 H21 SING N N 40 
A1LX4 C19 H22 SING N N 41 
# 
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 
A1LX4 InChI            InChI                1.06  "InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1" 
A1LX4 InChIKey         InChI                1.06  VHGCDTVCOLNTBX-QGZVFWFLSA-N                                                                                      
A1LX4 SMILES_CANONICAL CACTVS               3.385 "CNCC[C@@H](Oc1ccccc1C)c2ccccc2"                                                                                 
A1LX4 SMILES           CACTVS               3.385 "CNCC[CH](Oc1ccccc1C)c2ccccc2"                                                                                   
A1LX4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1O[C@H](CCNC)c2ccccc2"                                                                                  
A1LX4 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1OC(CCNC)c2ccccc2"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1LX4 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{R})-~{N}-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LX4 "Create component" 2024-02-09 PDBJ 
A1LX4 "Initial release"  2024-05-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LX4 
_pdbx_chem_comp_synonyms.name         Atomoxetine 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
