data_A1JHO
# 
_chem_comp.id                                    A1JHO 
_chem_comp.name                                  "6S,6aS,7R,10S,10aR)-6-(3,5-bis(trifluoromethyl)phenyl)-5,6,6a,7,8,9,10,10a-octahydro-7,10-methanophenanthridine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H19 F6 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-18 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        455.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JHO 
_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        9QX6 
_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_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 
A1JHO C4   C1  C 0 1 Y N N N N N -7.088  18.771 -2.792 -2.074 1.864  0.489  C4   A1JHO 1  
A1JHO C5   C2  C 0 1 Y N N N N N -8.189  18.728 -1.903 -2.253 2.492  -0.747 C5   A1JHO 2  
A1JHO C6   C3  C 0 1 Y N N N N N -7.955  18.183 -0.633 -2.323 1.715  -1.906 C6   A1JHO 3  
A1JHO C7   C4  C 0 1 N N N N N N -9.700  19.241 -2.201 -2.367 3.963  -0.827 C7   A1JHO 4  
A1JHO C10  C5  C 0 1 N N R N N N -4.245  17.245 -0.870 -2.022 -1.784 -0.543 C10  A1JHO 5  
A1JHO C17  C6  C 0 1 N N R N N N -1.901  16.827 -1.049 -2.430 -3.141 1.461  C17  A1JHO 6  
A1JHO C20  C7  C 0 1 Y N N N N N -0.820  18.528 -4.006 0.918  0.536  1.212  C20  A1JHO 7  
A1JHO C21  C8  C 0 1 Y N N N N N 0.076   18.382 -5.074 2.103  1.006  0.677  C21  A1JHO 8  
A1JHO C22  C9  C 0 1 Y N N N N N -0.302  17.718 -6.231 2.920  0.156  -0.045 C22  A1JHO 9  
A1JHO C24  C10 C 0 1 Y N N N N N -2.485  17.347 -5.238 1.373  -1.636 0.312  C24  A1JHO 10 
A1JHO C1   C11 C 0 1 Y N N N N N -6.679  17.729 -0.343 -2.236 0.342  -1.832 C1   A1JHO 11 
A1JHO C11  C12 C 0 1 N N S N N N -3.137  17.079 -1.915 -1.326 -2.350 0.695  C11  A1JHO 12 
A1JHO C12  C13 C 0 1 N N S N N N -3.087  18.185 -2.893 -0.739 -1.298 1.612  C12  A1JHO 13 
A1JHO C14  C14 C 0 1 N N S N N N -3.400  17.966 0.217  -3.491 -2.308 -0.445 C14  A1JHO 14 
A1JHO C19  C15 C 0 1 Y N N N N N -2.108  18.008 -4.066 0.553  -0.785 1.029  C19  A1JHO 15 
A1JHO C2   C16 C 0 1 Y N N N N N -5.604  17.779 -1.229 -2.067 -0.288 -0.608 C2   A1JHO 16 
A1JHO C23  C17 C 0 1 Y N N N N N -1.591  17.190 -6.282 2.553  -1.163 -0.232 C23  A1JHO 17 
A1JHO C25  C18 C 0 1 N N N N N N 1.522   18.997 -4.911 2.503  2.444  0.881  C25  A1JHO 18 
A1JHO C29  C19 C 0 1 N N N N N N -2.063  16.450 -7.574 3.444  -2.089 -1.020 C29  A1JHO 19 
A1JHO C3   C20 C 0 1 Y N N N N N -5.755  18.307 -2.530 -1.961 0.491  0.540  C3   A1JHO 20 
A1JHO C43  C21 C 0 1 N N N N N N -3.145  16.720 1.056  -3.378 -3.842 -0.694 C43  A1JHO 21 
A1JHO C48  C22 C 0 1 N N N N N N -2.187  15.888 0.152  -2.687 -4.397 0.572  C48  A1JHO 22 
A1JHO C51  C23 C 0 1 N N N N N N -1.935  18.188 -0.326 -3.696 -2.280 1.111  C51  A1JHO 23 
A1JHO F1   F1  F 0 1 N N N N N N -2.987  15.540 -7.393 2.743  -2.579 -2.127 F1   A1JHO 24 
A1JHO F26  F2  F 0 1 N N N N N N 1.878   19.114 -3.650 3.260  2.556  2.053  F26  A1JHO 25 
A1JHO F27  F3  F 0 1 N N N N N N 2.450   18.275 -5.508 3.267  2.875  -0.209 F27  A1JHO 26 
A1JHO F28  F4  F 0 1 N N N N N N 1.613   20.194 -5.434 1.356  3.237  0.990  F28  A1JHO 27 
A1JHO F30  F5  F 0 1 N N N N N N -1.057  15.905 -8.215 4.574  -1.389 -1.456 F30  A1JHO 28 
A1JHO F31  F6  F 0 1 N N N N N N -2.600  17.338 -8.363 3.840  -3.157 -0.208 F31  A1JHO 29 
A1JHO N13  N1  N 0 1 N N N N N N -4.541  18.304 -3.363 -1.694 -0.179 1.746  N13  A1JHO 30 
A1JHO O8   O1  O 0 1 N N N N N N -9.834  20.278 -2.871 -2.305 4.633  0.184  O8   A1JHO 31 
A1JHO O9   O2  O 0 1 N N N N N N -10.646 18.550 -1.766 -2.539 4.561  -2.022 O9   A1JHO 32 
A1JHO H2   H1  H 0 1 N N N N N N -7.270  19.197 -3.768 -2.021 2.450  1.395  H2   A1JHO 33 
A1JHO H3   H3  H 0 1 N N N N N N -8.747  18.119 0.098  -2.447 2.194  -2.866 H3   A1JHO 34 
A1JHO H16  H4  H 0 1 N N N N N N -4.421  16.235 -0.471 -1.550 -2.177 -1.444 H16  A1JHO 35 
A1JHO H12  H5  H 0 1 N N N N N N -0.974  16.611 -1.600 -2.251 -3.331 2.519  H12  A1JHO 36 
A1JHO H11  H6  H 0 1 N N N N N N -0.503  19.055 -3.118 0.279  1.199  1.776  H11  A1JHO 37 
A1JHO H221 H7  H 0 0 N N N N N N 0.378   17.614 -7.063 3.846  0.524  -0.463 H221 A1JHO 38 
A1JHO H241 H8  H 0 0 N N N N N N -3.487  16.954 -5.330 1.089  -2.668 0.170  H241 A1JHO 39 
A1JHO H4   H10 H 0 1 N N N N N N -6.505  17.308 0.636  -2.305 -0.249 -2.734 H4   A1JHO 40 
A1JHO H17  H11 H 0 1 N N N N N N -3.345  16.150 -2.466 -0.543 -3.043 0.388  H17  A1JHO 41 
A1JHO H18  H12 H 0 1 N N N N N N -2.822  19.113 -2.365 -0.549 -1.734 2.593  H18  A1JHO 42 
A1JHO H1   H13 H 0 1 N N N N N N -3.869  18.825 0.719  -4.227 -1.779 -1.050 H1   A1JHO 43 
A1JHO H6   H14 H 0 1 N N N N N N -2.665  16.977 2.012  -4.369 -4.282 -0.809 H6   A1JHO 44 
A1JHO H7   H15 H 0 1 N N N N N N -4.080  16.175 1.250  -2.770 -4.040 -1.576 H7   A1JHO 45 
A1JHO H8   H16 H 0 1 N N N N N N -2.673  14.960 -0.184 -1.744 -4.877 0.311  H8   A1JHO 46 
A1JHO H9   H17 H 0 1 N N N N N N -1.258  15.643 0.687  -3.342 -5.099 1.087  H9   A1JHO 47 
A1JHO H13  H18 H 0 1 N N N N N N -1.848  19.046 -1.008 -4.621 -2.773 1.411  H13  A1JHO 48 
A1JHO H14  H19 H 0 1 N N N N N N -1.183  18.277 0.472  -3.628 -1.270 1.515  H14  A1JHO 49 
A1JHO H19  H20 H 0 1 N N N N N N -4.668  17.541 -3.996 -2.099 0.071  2.591  H19  A1JHO 50 
A1JHO H10  H21 H 0 1 N N N N N N -11.471 18.942 -2.028 -2.608 5.525  -2.024 H10  A1JHO 51 
# 
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 
A1JHO C1  C2   SING Y N 1  
A1JHO C1  C6   DOUB Y N 2  
A1JHO C2  C10  SING N N 3  
A1JHO C2  C3   DOUB Y N 4  
A1JHO C3  C4   SING Y N 5  
A1JHO C3  N13  SING N N 6  
A1JHO C4  C5   DOUB Y N 7  
A1JHO C5  C6   SING Y N 8  
A1JHO C5  C7   SING N N 9  
A1JHO C7  O8   DOUB N N 10 
A1JHO C7  O9   SING N N 11 
A1JHO C10 C11  SING N N 12 
A1JHO C10 C14  SING N N 13 
A1JHO C11 C12  SING N N 14 
A1JHO C11 C17  SING N N 15 
A1JHO C12 N13  SING N N 16 
A1JHO C12 C19  SING N N 17 
A1JHO C14 C43  SING N N 18 
A1JHO C14 C51  SING N N 19 
A1JHO C17 C48  SING N N 20 
A1JHO C17 C51  SING N N 21 
A1JHO C19 C20  DOUB Y N 22 
A1JHO C19 C24  SING Y N 23 
A1JHO C20 C21  SING Y N 24 
A1JHO C21 C22  DOUB Y N 25 
A1JHO C21 C25  SING N N 26 
A1JHO C22 C23  SING Y N 27 
A1JHO C23 C24  DOUB Y N 28 
A1JHO C23 C29  SING N N 29 
A1JHO C25 F26  SING N N 30 
A1JHO C25 F27  SING N N 31 
A1JHO C25 F28  SING N N 32 
A1JHO C29 F30  SING N N 33 
A1JHO C29 F31  SING N N 34 
A1JHO C29 F1   SING N N 35 
A1JHO C43 C48  SING N N 36 
A1JHO C4  H2   SING N N 37 
A1JHO C6  H3   SING N N 38 
A1JHO C10 H16  SING N N 39 
A1JHO C17 H12  SING N N 40 
A1JHO C20 H11  SING N N 41 
A1JHO C22 H221 SING N N 42 
A1JHO C24 H241 SING N N 43 
A1JHO C1  H4   SING N N 44 
A1JHO C11 H17  SING N N 45 
A1JHO C12 H18  SING N N 46 
A1JHO C14 H1   SING N N 47 
A1JHO C43 H6   SING N N 48 
A1JHO C43 H7   SING N N 49 
A1JHO C48 H8   SING N N 50 
A1JHO C48 H9   SING N N 51 
A1JHO C51 H13  SING N N 52 
A1JHO C51 H14  SING N N 53 
A1JHO N13 H19  SING N N 54 
A1JHO O9  H10  SING N N 55 
# 
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 
A1JHO InChI            InChI                1.06  "InChI=1S/C23H19F6NO2/c24-22(25,26)14-6-13(7-15(9-14)23(27,28)29)20-19-11-2-1-10(5-11)18(19)16-4-3-12(21(31)32)8-17(16)30-20/h3-4,6-11,18-20,30H,1-2,5H2,(H,31,32)/t10-,11+,18-,19-,20+/m0/s1" 
A1JHO InChIKey         InChI                1.06  GGGBDYORXLHJAW-QRHYTPHYSA-N                                                                                                                                                                    
A1JHO SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc2[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@H](Nc2c1)c5cc(cc(c5)C(F)(F)F)C(F)(F)F"                                                                                                          
A1JHO SMILES           CACTVS               3.385 "OC(=O)c1ccc2[CH]3[CH]4CC[CH](C4)[CH]3[CH](Nc2c1)c5cc(cc(c5)C(F)(F)F)C(F)(F)F"                                                                                                                 
A1JHO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)O)N[C@@H]([C@@H]3[C@H]2[C@H]4CC[C@@H]3C4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F"                                                                                                         
A1JHO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)O)NC(C3C2C4CCC3C4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F"                                                                                                                                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JHO "Create component" 2025-06-18 PDBE 
A1JHO "Initial release"  2025-08-13 RCSB 
# 
