data_WXN
# 
_chem_comp.id                                    WXN 
_chem_comp.name                                  "3-(((2-cycloheptylethyl)(methyl)amino)methyl)-N-methyl-1H-indol-7-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H31 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-[[2-cycloheptylethyl(methyl)amino]methyl]-N-methyl-1H-indol-7-amine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-17 
_chem_comp.pdbx_modified_date                    2024-10-18 
_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                        313.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WXN 
_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        8QTX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
WXN C01  C1  C 0 1 N N N N N N 13.997 38.614 42.327 7.297  1.107  -0.868 C01  WXN 1  
WXN C03  C2  C 0 1 Y N N N N N 15.388 40.279 41.112 4.976  0.564  -0.184 C03  WXN 2  
WXN C04  C3  C 0 1 Y N N N N N 14.368 41.215 41.076 4.689  1.917  -0.135 C04  WXN 3  
WXN C05  C4  C 0 1 Y N N N N N 14.584 42.509 40.538 3.423  2.358  0.223  C05  WXN 4  
WXN C06  C5  C 0 1 Y N N N N N 15.792 42.905 40.031 2.437  1.464  0.532  C06  WXN 5  
WXN C07  C6  C 0 1 Y N N N N N 16.861 42.012 40.033 2.702  0.092  0.490  C07  WXN 6  
WXN C08  C7  C 0 1 Y N N N N N 16.631 40.700 40.579 3.979  -0.365 0.123  C08  WXN 7  
WXN C10  C8  C 0 1 Y N N N N N 18.801 40.838 39.883 2.703  -2.165 0.547  C10  WXN 8  
WXN C11  C9  C 0 1 Y N N N N N 18.244 42.084 39.588 1.903  -1.107 0.753  C11  WXN 9  
WXN C12  C10 C 0 1 N N N N N N 18.983 43.246 38.943 0.457  -1.145 1.176  C12  WXN 10 
WXN C14  C11 C 0 1 N N N N N N 18.432 45.344 40.132 -0.282 -2.078 -0.933 C14  WXN 11 
WXN C15  C12 C 0 1 N N N N N N 19.941 43.753 41.241 -1.801 -0.744 0.400  C15  WXN 12 
WXN C16  C13 C 0 1 N N N N N N 21.255 42.915 41.143 -2.618 -0.300 -0.816 C16  WXN 13 
WXN C17  C14 C 0 1 N N N N N N 21.676 42.145 42.415 -4.075 -0.085 -0.400 C17  WXN 14 
WXN C18  C15 C 0 1 N N N N N N 21.386 40.620 42.330 -4.162 1.074  0.555  C18  WXN 15 
WXN C20  C16 C 0 1 N N N N N N 23.367 39.202 43.131 -6.563 0.295  1.025  C20  WXN 16 
WXN C21  C17 C 0 1 N N N N N N 24.396 40.340 43.282 -6.919 0.903  -0.305 C21  WXN 17 
WXN C22  C18 C 0 1 N N N N N N 24.169 41.489 42.292 -6.345 0.008  -1.422 C22  WXN 18 
WXN C23  C19 C 0 1 N N N N N N 23.143 42.457 42.771 -4.926 0.240  -1.645 C23  WXN 19 
WXN N09  N1  N 0 1 Y N N N N N 17.837 39.990 40.485 3.945  -1.742 0.162  N09  WXN 20 
WXN C19  C20 C 0 1 N N N N N N 21.954 39.699 43.419 -5.266 0.883  1.613  C19  WXN 21 
WXN N02  N2  N 0 1 N N N N N N 15.219 38.990 41.636 6.255  0.129  -0.546 N02  WXN 22 
WXN N13  N3  N 0 1 N N N N N N 19.522 44.322 39.914 -0.402 -0.950 0.001  N13  WXN 23 
WXN H012 H1  H 0 0 N N N N N N 14.069 37.567 42.657 6.977  1.714  -1.714 H012 WXN 24 
WXN H011 H2  H 0 0 N N N N N N 13.856 39.265 43.202 7.471  1.750  -0.005 H011 WXN 25 
WXN H013 H3  H 0 0 N N N N N N 13.141 38.726 41.645 8.219  0.584  -1.124 H013 WXN 26 
WXN H041 H4  H 0 0 N N N N N N 13.394 40.956 41.463 5.458  2.636  -0.377 H041 WXN 27 
WXN H051 H5  H 0 0 N N N N N N 13.763 43.210 40.528 3.215  3.417  0.257  H051 WXN 28 
WXN H061 H6  H 0 0 N N N N N N 15.915 43.901 39.633 1.455  1.817  0.810  H061 WXN 29 
WXN H101 H7  H 0 0 N N N N N N 19.824 40.559 39.681 2.406  -3.198 0.658  H101 WXN 30 
WXN H121 H8  H 0 0 N N N N N N 19.838 42.835 38.386 0.237  -2.110 1.631  H121 WXN 31 
WXN H122 H9  H 0 0 N N N N N N 18.292 43.739 38.243 0.269  -0.351 1.899  H122 WXN 32 
WXN H141 H10 H 0 0 N N N N N N 18.791 46.123 40.821 -0.873 -1.875 -1.825 H141 WXN 33 
WXN H143 H11 H 0 0 N N N N N N 18.162 45.803 39.169 0.764  -2.208 -1.212 H143 WXN 34 
WXN H142 H12 H 0 0 N N N N N N 17.549 44.851 40.564 -0.646 -2.986 -0.453 H142 WXN 35 
WXN H151 H13 H 0 0 N N N N N N 20.103 44.582 41.945 -1.850 0.025  1.171  H151 WXN 36 
WXN H152 H14 H 0 0 N N N N N N 19.136 43.104 41.617 -2.208 -1.676 0.790  H152 WXN 37 
WXN H162 H15 H 0 0 N N N N N N 21.124 42.180 40.335 -2.210 0.633  -1.206 H162 WXN 38 
WXN H161 H16 H 0 0 N N N N N N 22.072 43.604 40.883 -2.569 -1.069 -1.587 H161 WXN 39 
WXN H171 H17 H 0 0 N N N N N N 21.061 42.536 43.239 -4.456 -0.987 0.078  H171 WXN 40 
WXN H181 H18 H 0 0 N N N N N N 20.293 40.497 42.340 -3.204 1.187  1.062  H181 WXN 41 
WXN H182 H19 H 0 0 N N N N N N 21.785 40.268 41.368 -4.371 1.982  -0.010 H182 WXN 42 
WXN H201 H20 H 0 0 N N N N N N 23.616 38.396 43.838 -7.380 0.473  1.724  H201 WXN 43 
WXN H202 H21 H 0 0 N N N N N N 23.409 38.814 42.103 -6.436 -0.780 0.897  H202 WXN 44 
WXN H211 H22 H 0 0 N N N N N N 24.329 40.740 44.304 -8.003 0.960  -0.402 H211 WXN 45 
WXN H212 H23 H 0 0 N N N N N N 25.402 39.927 43.115 -6.491 1.903  -0.377 H212 WXN 46 
WXN H221 H24 H 0 0 N N N N N N 25.119 42.024 42.148 -6.493 -1.037 -1.149 H221 WXN 47 
WXN H222 H25 H 0 0 N N N N N N 23.836 41.068 41.332 -6.884 0.210  -2.348 H222 WXN 48 
WXN H231 H26 H 0 0 N N N N N N 23.217 42.505 43.867 -4.777 1.287  -1.911 H231 WXN 49 
WXN H232 H27 H 0 0 N N N N N N 23.388 43.441 42.343 -4.592 -0.384 -2.474 H232 WXN 50 
WXN H091 H28 H 0 0 N N N N N N 17.990 39.050 40.789 4.693  -2.325 -0.044 H091 WXN 51 
WXN H191 H29 H 0 0 N N N N N N 21.968 40.253 44.369 -4.897 0.213  2.390  H191 WXN 52 
WXN H192 H30 H 0 0 N N N N N N 21.292 38.826 43.514 -5.491 1.850  2.065  H192 WXN 53 
WXN H021 H31 H 0 0 N N N N N N 15.967 38.847 42.284 6.452  -0.820 -0.583 H021 WXN 54 
# 
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 
WXN N02 C01  SING N N 1  
WXN C03 N02  SING N N 2  
WXN C04 C03  DOUB Y N 3  
WXN C05 C04  SING Y N 4  
WXN C06 C05  DOUB Y N 5  
WXN C07 C06  SING Y N 6  
WXN C08 C07  DOUB Y N 7  
WXN N09 C08  SING Y N 8  
WXN C10 N09  SING Y N 9  
WXN C11 C10  DOUB Y N 10 
WXN C12 C11  SING N N 11 
WXN N13 C12  SING N N 12 
WXN C14 N13  SING N N 13 
WXN C15 N13  SING N N 14 
WXN C16 C15  SING N N 15 
WXN C17 C16  SING N N 16 
WXN C18 C17  SING N N 17 
WXN C19 C18  SING N N 18 
WXN C20 C19  SING N N 19 
WXN C21 C20  SING N N 20 
WXN C22 C21  SING N N 21 
WXN C23 C22  SING N N 22 
WXN C03 C08  SING Y N 23 
WXN C07 C11  SING Y N 24 
WXN C17 C23  SING N N 25 
WXN C01 H012 SING N N 26 
WXN C01 H011 SING N N 27 
WXN C01 H013 SING N N 28 
WXN C04 H041 SING N N 29 
WXN C05 H051 SING N N 30 
WXN C06 H061 SING N N 31 
WXN C10 H101 SING N N 32 
WXN C12 H121 SING N N 33 
WXN C12 H122 SING N N 34 
WXN C14 H141 SING N N 35 
WXN C14 H143 SING N N 36 
WXN C14 H142 SING N N 37 
WXN C15 H151 SING N N 38 
WXN C15 H152 SING N N 39 
WXN C16 H162 SING N N 40 
WXN C16 H161 SING N N 41 
WXN C17 H171 SING N N 42 
WXN C18 H181 SING N N 43 
WXN C18 H182 SING N N 44 
WXN C20 H201 SING N N 45 
WXN C20 H202 SING N N 46 
WXN C21 H211 SING N N 47 
WXN C21 H212 SING N N 48 
WXN C22 H221 SING N N 49 
WXN C22 H222 SING N N 50 
WXN C23 H231 SING N N 51 
WXN C23 H232 SING N N 52 
WXN N09 H091 SING N N 53 
WXN C19 H191 SING N N 54 
WXN C19 H192 SING N N 55 
WXN N02 H021 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 
WXN InChI            InChI                1.06  "InChI=1S/C20H31N3/c1-21-19-11-7-10-18-17(14-22-20(18)19)15-23(2)13-12-16-8-5-3-4-6-9-16/h7,10-11,14,16,21-22H,3-6,8-9,12-13,15H2,1-2H3" 
WXN InChIKey         InChI                1.06  BPPWCTYSUCXUIN-UHFFFAOYSA-N                                                                                                              
WXN SMILES_CANONICAL CACTVS               3.385 "CNc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12"                                                                                                   
WXN SMILES           CACTVS               3.385 "CNc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12"                                                                                                   
WXN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1cccc2c1[nH]cc2CN(C)CCC3CCCCCC3"                                                                                                     
WXN SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1cccc2c1[nH]cc2CN(C)CCC3CCCCCC3"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           WXN 
_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-[[2-cycloheptylethyl(methyl)amino]methyl]-~{N}-methyl-1~{H}-indol-7-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 
WXN "Create component" 2023-10-17 PDBE 
WXN "Initial release"  2024-10-23 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      WXN 
_pdbx_chem_comp_synonyms.name         "3-[[2-cycloheptylethyl(methyl)amino]methyl]-N-methyl-1H-indol-7-amine" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
