data_A1LX3
# 
_chem_comp.id                                    A1LX3 
_chem_comp.name                                  "~{N}-methyl-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9,11,13-hexaenyl)propan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Maprotiline 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-08 
_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                        277.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LX3 
_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        8Y8Z 
_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 
A1LX3 C10 C1  C 0 1 Y N N N N N 125.412 97.146 123.873 2.457  -0.490 0.280  C10 A1LX3 1  
A1LX3 C13 C2  C 0 1 Y N N N N N 127.437 96.049 122.339 2.576  -2.785 -1.225 C13 A1LX3 2  
A1LX3 C15 C3  C 0 1 Y N N N N N 125.209 95.960 123.341 1.286  -1.120 -0.137 C15 A1LX3 3  
A1LX3 C17 C4  C 0 1 Y N N N N N 121.878 98.374 124.049 1.578  2.936  -0.100 C17 A1LX3 4  
A1LX3 C20 C5  C 0 1 Y N N N N N 121.584 95.919 122.976 -0.766 1.674  -0.934 C20 A1LX3 5  
A1LX3 C21 C6  C 0 1 Y N N N N N 122.834 96.303 123.580 0.148  1.012  -0.165 C21 A1LX3 6  
A1LX3 C01 C7  C 0 1 N N N N N N 126.177 90.152 123.219 -6.175 -0.939 -0.198 C01 A1LX3 7  
A1LX3 C03 C8  C 0 1 N N N N N N 124.349 91.632 122.947 -3.756 -1.034 -0.218 C03 A1LX3 8  
A1LX3 C04 C9  C 0 1 N N N N N N 123.672 92.815 123.632 -2.489 -0.442 0.403  C04 A1LX3 9  
A1LX3 C05 C10 C 0 1 N N N N N N 123.706 94.074 122.771 -1.258 -1.109 -0.215 C05 A1LX3 10 
A1LX3 C06 C11 C 0 1 N N R N N N 123.948 95.332 123.603 0.008  -0.426 0.307  C06 A1LX3 11 
A1LX3 C07 C12 C 0 1 N N N N N N 124.061 95.048 125.130 0.092  -0.362 1.849  C07 A1LX3 12 
A1LX3 C08 C13 C 0 1 N N N N N N 124.320 96.749 125.897 1.375  0.329  2.305  C08 A1LX3 13 
A1LX3 C09 C14 C 0 1 N N R N N N 124.334 97.712 124.681 2.234  0.772  1.099  C09 A1LX3 14 
A1LX3 C11 C15 C 0 1 Y N N N N N 126.706 97.787 123.603 3.680  -0.999 -0.051 C11 A1LX3 15 
A1LX3 C12 C16 C 0 1 Y N N N N N 127.634 97.197 122.854 3.738  -2.159 -0.812 C12 A1LX3 16 
A1LX3 C14 C17 C 0 1 Y N N N N N 126.297 95.393 122.529 1.335  -2.264 -0.881 C14 A1LX3 17 
A1LX3 C16 C18 C 0 1 Y N N N N N 123.011 97.448 124.095 1.319  1.642  0.251  C16 A1LX3 18 
A1LX3 C18 C19 C 0 1 Y N N N N N 120.691 97.995 123.469 0.653  3.616  -0.881 C18 A1LX3 19 
A1LX3 C19 C20 C 0 1 Y N N N N N 120.560 96.782 122.944 -0.509 2.991  -1.294 C19 A1LX3 20 
A1LX3 N02 N1  N 0 1 N N N N N N 125.135 90.886 123.912 -4.937 -0.394 0.376  N02 A1LX3 21 
A1LX3 H1  H1  H 0 1 N N N N N N 128.212 95.600 121.736 2.634  -3.687 -1.817 H1  A1LX3 22 
A1LX3 H2  H2  H 0 1 N N N N N N 121.976 99.362 124.474 2.486  3.423  0.225  H2  A1LX3 23 
A1LX3 H3  H3  H 0 1 N N N N N N 121.472 94.934 122.548 -1.673 1.183  -1.255 H3  A1LX3 24 
A1LX3 H4  H4  H 0 1 N N N N N N 126.774 89.586 123.949 -6.224 -2.010 -0.006 H4  A1LX3 25 
A1LX3 H5  H5  H 0 1 N N N N N N 125.719 89.456 122.501 -7.034 -0.448 0.259  H5  A1LX3 26 
A1LX3 H6  H6  H 0 1 N N N N N N 126.827 90.858 122.682 -6.185 -0.762 -1.274 H6  A1LX3 27 
A1LX3 H7  H7  H 0 1 N N N N N N 123.582 90.973 122.514 -3.749 -0.858 -1.294 H7  A1LX3 28 
A1LX3 H8  H8  H 0 1 N N N N N N 125.008 92.002 122.148 -3.788 -2.106 -0.026 H8  A1LX3 29 
A1LX3 H9  H9  H 0 1 N N N N N N 122.623 92.554 123.837 -2.457 0.630  0.211  H9  A1LX3 30 
A1LX3 H10 H10 H 0 1 N N N N N N 124.191 93.020 124.580 -2.496 -0.619 1.479  H10 A1LX3 31 
A1LX3 H11 H11 H 0 1 N N N N N N 124.515 93.977 122.032 -1.241 -2.164 0.057  H11 A1LX3 32 
A1LX3 H12 H12 H 0 1 N N N N N N 122.743 94.173 122.250 -1.301 -1.014 -1.300 H12 A1LX3 33 
A1LX3 H13 H13 H 0 1 N N N N N N 123.139 94.585 125.510 -0.766 0.191  2.230  H13 A1LX3 34 
A1LX3 H14 H14 H 0 1 N N N N N N 124.916 94.390 125.342 0.071  -1.375 2.250  H14 A1LX3 35 
A1LX3 H16 H16 H 0 1 N N N N N N 125.276 96.791 126.440 1.117  1.205  2.900  H16 A1LX3 36 
A1LX3 H17 H17 H 0 1 N N N N N N 123.497 96.998 126.583 1.953  -0.362 2.919  H17 A1LX3 37 
A1LX3 H19 H19 H 0 1 N N N N N N 124.493 98.761 124.972 3.162  1.262  1.392  H19 A1LX3 38 
A1LX3 H20 H20 H 0 1 N N N N N N 126.909 98.761 124.023 4.586  -0.509 0.273  H20 A1LX3 39 
A1LX3 H21 H21 H 0 1 N N N N N N 128.573 97.702 122.679 4.697  -2.574 -1.086 H21 A1LX3 40 
A1LX3 H22 H22 H 0 1 N N N N N N 126.166 94.421 122.077 0.426  -2.750 -1.202 H22 A1LX3 41 
A1LX3 H23 H23 H 0 1 N N N N N N 119.862 98.686 123.440 0.842  4.640  -1.168 H23 A1LX3 42 
A1LX3 H24 H24 H 0 1 N N N N N N 119.625 96.490 122.490 -1.221 3.529  -1.902 H24 A1LX3 43 
A1LX3 H25 H25 H 0 1 N N N N N N 124.543 90.245 124.400 -4.899 0.608  0.268  H25 A1LX3 44 
# 
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 
A1LX3 C10 C15 DOUB Y N 1  
A1LX3 C10 C09 SING N N 2  
A1LX3 C10 C11 SING Y N 3  
A1LX3 C13 C12 SING Y N 4  
A1LX3 C13 C14 DOUB Y N 5  
A1LX3 C15 C06 SING N N 6  
A1LX3 C15 C14 SING Y N 7  
A1LX3 C17 C16 DOUB Y N 8  
A1LX3 C17 C18 SING Y N 9  
A1LX3 C20 C21 DOUB Y N 10 
A1LX3 C20 C19 SING Y N 11 
A1LX3 C21 C06 SING N N 12 
A1LX3 C21 C16 SING Y N 13 
A1LX3 C01 N02 SING N N 14 
A1LX3 C03 C04 SING N N 15 
A1LX3 C03 N02 SING N N 16 
A1LX3 C04 C05 SING N N 17 
A1LX3 C05 C06 SING N N 18 
A1LX3 C06 C07 SING N N 19 
A1LX3 C08 C09 SING N N 20 
A1LX3 C09 C16 SING N N 21 
A1LX3 C11 C12 DOUB Y N 22 
A1LX3 C18 C19 DOUB Y N 23 
A1LX3 C13 H1  SING N N 24 
A1LX3 C17 H2  SING N N 25 
A1LX3 C20 H3  SING N N 26 
A1LX3 C01 H4  SING N N 27 
A1LX3 C01 H5  SING N N 28 
A1LX3 C01 H6  SING N N 29 
A1LX3 C03 H7  SING N N 30 
A1LX3 C03 H8  SING N N 31 
A1LX3 C04 H9  SING N N 32 
A1LX3 C04 H10 SING N N 33 
A1LX3 C05 H11 SING N N 34 
A1LX3 C05 H12 SING N N 35 
A1LX3 C07 H13 SING N N 36 
A1LX3 C07 H14 SING N N 37 
A1LX3 C08 H16 SING N N 38 
A1LX3 C08 H17 SING N N 39 
A1LX3 C09 H19 SING N N 40 
A1LX3 C11 H20 SING N N 41 
A1LX3 C12 H21 SING N N 42 
A1LX3 C14 H22 SING N N 43 
A1LX3 C18 H23 SING N N 44 
A1LX3 C19 H24 SING N N 45 
A1LX3 N02 H25 SING N N 46 
A1LX3 C08 C07 SING N N 47 
# 
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 
A1LX3 InChI            InChI                1.06  "InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/t15-,20+" 
A1LX3 InChIKey         InChI                1.06  QSLMDECMDJKHMQ-GSXCWMCISA-N                                                                                                   
A1LX3 SMILES_CANONICAL CACTVS               3.385 "CNCCC[C@@]12CC[C@@H](c3ccccc13)c4ccccc24"                                                                                    
A1LX3 SMILES           CACTVS               3.385 "CNCCC[C]12CC[CH](c3ccccc13)c4ccccc24"                                                                                        
A1LX3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNCCCC12CCC(c3c1cccc3)c4c2cccc4"                                                                                             
A1LX3 SMILES           "OpenEye OEToolkits" 2.0.7 "CNCCCC12CCC(c3c1cccc3)c4c2cccc4"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1LX3 
_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        "~{N}-methyl-3-(1-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9,11,13-hexaenyl)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 
A1LX3 "Create component" 2024-02-08 PDBJ 
A1LX3 "Initial release"  2024-05-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LX3 
_pdbx_chem_comp_synonyms.name         Maprotiline 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
