data_A1LX6
# 
_chem_comp.id                                    A1LX6 
_chem_comp.name                                  "(1S)-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Nefopam 
_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                        253.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LX6 
_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        8Y90 
_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 
A1LX6 C10 C1  C 0 1 Y N N N N N 113.495 116.599 136.438 1.611  3.087  0.170  C10 A1LX6 1  
A1LX6 C13 C2  C 0 1 N N N N N N 116.864 117.453 138.133 1.982  -0.493 1.229  C13 A1LX6 2  
A1LX6 C15 C3  C 0 1 Y N N N N N 117.410 120.216 133.475 -2.878 -0.004 -1.093 C15 A1LX6 3  
A1LX6 C17 C4  C 0 1 Y N N N N N 118.846 118.676 132.287 -4.484 -0.126 0.679  C17 A1LX6 4  
A1LX6 C01 C5  C 0 1 N N N N N N 118.001 118.116 139.867 4.214  -0.857 0.378  C01 A1LX6 5  
A1LX6 C03 C6  C 0 1 N N N N N N 116.708 119.649 139.091 2.311  -1.379 -1.020 C03 A1LX6 6  
A1LX6 C04 C7  C 0 1 N N N N N N 116.811 120.723 137.964 1.122  -2.318 -0.944 C04 A1LX6 7  
A1LX6 C06 C8  C 0 1 N N S N N N 116.526 119.715 135.819 -0.469 -0.567 -0.711 C06 A1LX6 8  
A1LX6 C07 C9  C 0 1 Y N N N N N 115.540 118.578 136.130 0.318  0.655  -0.304 C07 A1LX6 9  
A1LX6 C08 C10 C 0 1 Y N N N N N 114.355 118.548 135.297 -0.176 1.857  -0.824 C08 A1LX6 10 
A1LX6 C09 C11 C 0 1 Y N N N N N 113.364 117.575 135.450 0.453  3.055  -0.585 C09 A1LX6 11 
A1LX6 C11 C12 C 0 1 Y N N N N N 114.624 116.622 137.257 2.102  1.911  0.695  C11 A1LX6 12 
A1LX6 C12 C13 C 0 1 Y N N N N N 115.664 117.621 137.116 1.444  0.705  0.484  C12 A1LX6 13 
A1LX6 C14 C14 C 0 1 Y N N N N N 117.358 119.333 134.562 -1.886 -0.415 -0.222 C14 A1LX6 14 
A1LX6 C16 C15 C 0 1 Y N N N N N 118.155 119.891 132.332 -4.177 0.141  -0.642 C16 A1LX6 15 
A1LX6 C18 C16 C 0 1 Y N N N N N 118.800 117.780 133.388 -3.494 -0.548 1.547  C18 A1LX6 16 
A1LX6 C19 C17 C 0 1 Y N N N N N 118.067 118.104 134.512 -2.194 -0.687 1.098  C19 A1LX6 17 
A1LX6 N02 N1  N 0 1 N N N N N N 117.466 118.551 138.797 2.819  -1.315 0.354  N02 A1LX6 18 
A1LX6 O05 O1  O 0 1 N N N N N N 117.405 120.202 136.807 0.053  -1.775 -0.177 O05 A1LX6 19 
A1LX6 H1  H1  H 0 1 N N N N N N 112.737 115.840 136.566 2.127  4.020  0.342  H1  A1LX6 20 
A1LX6 H2  H2  H 0 1 N N N N N N 116.500 116.781 138.924 2.576  -0.151 2.076  H2  A1LX6 21 
A1LX6 H3  H3  H 0 1 N N N N N N 117.670 116.957 137.573 1.148  -1.092 1.594  H3  A1LX6 22 
A1LX6 H4  H4  H 0 1 N N N N N N 116.873 121.152 133.518 -2.637 0.208  -2.124 H4  A1LX6 23 
A1LX6 H5  H5  H 0 1 N N N N N N 119.419 118.417 131.409 -5.499 -0.012 1.031  H5  A1LX6 24 
A1LX6 H6  H6  H 0 1 N N N N N N 118.477 118.949 140.404 4.601  -0.923 1.395  H6  A1LX6 25 
A1LX6 H7  H7  H 0 1 N N N N N N 117.228 117.662 140.505 4.814  -1.485 -0.281 H7  A1LX6 26 
A1LX6 H8  H8  H 0 1 N N N N N N 118.760 117.360 139.616 4.263  0.178  0.037  H8  A1LX6 27 
A1LX6 H9  H9  H 0 1 N N N N N N 117.061 120.086 140.037 3.072  -1.783 -1.688 H9  A1LX6 28 
A1LX6 H10 H10 H 0 1 N N N N N N 115.657 119.341 139.199 1.997  -0.391 -1.355 H10 A1LX6 29 
A1LX6 H11 H11 H 0 1 N N N N N N 117.417 121.565 138.328 0.766  -2.520 -1.954 H11 A1LX6 30 
A1LX6 H12 H12 H 0 1 N N N N N N 115.800 121.079 137.717 1.441  -3.256 -0.488 H12 A1LX6 31 
A1LX6 H13 H13 H 0 1 N N N N N N 115.901 120.564 135.504 -0.482 -0.628 -1.800 H13 A1LX6 32 
A1LX6 H14 H14 H 0 1 N N N N N N 114.234 119.302 134.533 -1.076 1.843  -1.421 H14 A1LX6 33 
A1LX6 H15 H15 H 0 1 N N N N N N 112.498 117.579 134.805 0.042  3.971  -0.985 H15 A1LX6 34 
A1LX6 H16 H16 H 0 1 N N N N N N 114.727 115.868 138.024 3.010  1.927  1.279  H16 A1LX6 35 
A1LX6 H17 H17 H 0 1 N N N N N N 118.195 120.572 131.495 -4.951 0.462  -1.323 H17 A1LX6 36 
A1LX6 H18 H18 H 0 1 N N N N N N 119.339 116.845 133.346 -3.734 -0.756 2.579  H18 A1LX6 37 
A1LX6 H19 H19 H 0 1 N N N N N N 118.033 117.425 135.351 -1.421 -1.016 1.776  H19 A1LX6 38 
# 
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 
A1LX6 C17 C16 DOUB Y N 1  
A1LX6 C17 C18 SING Y N 2  
A1LX6 C16 C15 SING Y N 3  
A1LX6 C18 C19 DOUB Y N 4  
A1LX6 C15 C14 DOUB Y N 5  
A1LX6 C19 C14 SING Y N 6  
A1LX6 C14 C06 SING N N 7  
A1LX6 C08 C09 DOUB Y N 8  
A1LX6 C08 C07 SING Y N 9  
A1LX6 C09 C10 SING Y N 10 
A1LX6 C06 C07 SING N N 11 
A1LX6 C06 O05 SING N N 12 
A1LX6 C07 C12 DOUB Y N 13 
A1LX6 C10 C11 DOUB Y N 14 
A1LX6 O05 C04 SING N N 15 
A1LX6 C12 C11 SING Y N 16 
A1LX6 C12 C13 SING N N 17 
A1LX6 C04 C03 SING N N 18 
A1LX6 C13 N02 SING N N 19 
A1LX6 N02 C03 SING N N 20 
A1LX6 N02 C01 SING N N 21 
A1LX6 C10 H1  SING N N 22 
A1LX6 C13 H2  SING N N 23 
A1LX6 C13 H3  SING N N 24 
A1LX6 C15 H4  SING N N 25 
A1LX6 C17 H5  SING N N 26 
A1LX6 C01 H6  SING N N 27 
A1LX6 C01 H7  SING N N 28 
A1LX6 C01 H8  SING N N 29 
A1LX6 C03 H9  SING N N 30 
A1LX6 C03 H10 SING N N 31 
A1LX6 C04 H11 SING N N 32 
A1LX6 C04 H12 SING N N 33 
A1LX6 C06 H13 SING N N 34 
A1LX6 C08 H14 SING N N 35 
A1LX6 C09 H15 SING N N 36 
A1LX6 C11 H16 SING N N 37 
A1LX6 C16 H17 SING N N 38 
A1LX6 C18 H18 SING N N 39 
A1LX6 C19 H19 SING N N 40 
# 
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 
A1LX6 InChI            InChI                1.06  "InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/t17-/m0/s1" 
A1LX6 InChIKey         InChI                1.06  RGPDEAGGEXEMMM-KRWDZBQOSA-N                                                                                    
A1LX6 SMILES_CANONICAL CACTVS               3.385 "CN1CCO[C@@H](c2ccccc2)c3ccccc3C1"                                                                             
A1LX6 SMILES           CACTVS               3.385 "CN1CCO[CH](c2ccccc2)c3ccccc3C1"                                                                               
A1LX6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCO[C@H](c2ccccc2C1)c3ccccc3"                                                                              
A1LX6 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCOC(c2ccccc2C1)c3ccccc3"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1LX6 
_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        "(1~{S})-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LX6 "Create component" 2024-02-09 PDBJ 
A1LX6 "Initial release"  2024-05-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LX6 
_pdbx_chem_comp_synonyms.name         Nefopam 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
