data_A1JAT
# 
_chem_comp.id                                    A1JAT 
_chem_comp.name                                  "(6R,6aR,7S,10R,10aS)-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                     2025-04-10 
_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                     A1JAT 
_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 
A1JAT C4   C1  C 0 1 Y N N N N N -7.110  18.800 -2.740 2.136  1.771  0.508  C4   A1JAT 1  
A1JAT C5   C2  C 0 1 Y N N N N N -8.193  18.736 -1.844 2.337  2.407  -0.720 C5   A1JAT 2  
A1JAT C6   C3  C 0 1 Y N N N N N -7.934  18.409 -0.511 2.386  1.641  -1.888 C6   A1JAT 3  
A1JAT C7   C4  C 0 1 N N N N N N -9.685  19.002 -2.246 2.495  3.874  -0.784 C7   A1JAT 4  
A1JAT C10  C5  C 0 1 N N S N N N -4.141  17.966 -0.656 1.961  -1.861 -0.566 C10  A1JAT 5  
A1JAT C17  C6  C 0 1 N N S N N N -1.831  17.610 -0.776 2.296  -3.267 1.417  C17  A1JAT 6  
A1JAT C20  C7  C 0 1 Y N N N N N -1.019  18.451 -3.925 -0.872 0.567  1.189  C20  A1JAT 7  
A1JAT C21  C8  C 0 1 Y N N N N N -0.127  18.481 -5.004 -2.033 1.094  0.657  C21  A1JAT 8  
A1JAT C22  C9  C 0 1 Y N N N N N -0.459  17.929 -6.230 -2.906 0.280  -0.040 C22  A1JAT 9  
A1JAT C24  C10 C 0 1 Y N N N N N -2.595  17.302 -5.270 -1.452 -1.588 0.321  C24  A1JAT 10 
A1JAT C1   C11 C 0 1 Y N N N N N -6.612  18.165 -0.166 2.254  0.271  -1.831 C1   A1JAT 11 
A1JAT C11  C12 C 0 1 N N R N N N -2.961  18.278 -1.567 1.233  -2.414 0.659  C11  A1JAT 12 
A1JAT C12  C13 C 0 1 N N R N N N -3.297  17.777 -2.922 0.690  -1.347 1.593  C12  A1JAT 13 
A1JAT C14  C14 C 0 1 N N R N N N -3.748  16.492 -0.352 3.406  -2.448 -0.468 C14  A1JAT 14 
A1JAT C19  C15 C 0 1 Y N N N N N -2.268  17.850 -4.044 -0.580 -0.774 1.019  C19  A1JAT 15 
A1JAT C2   C16 C 0 1 Y N N N N N -5.552  18.234 -1.069 2.067  -0.368 -0.613 C2   A1JAT 16 
A1JAT C23  C17 C 0 1 Y N N N N N -1.710  17.331 -6.318 -2.617 -1.062 -0.205 C23  A1JAT 17 
A1JAT C25  C18 C 0 1 N N N N N N 1.264   19.180 -4.786 -2.349 2.557  0.837  C25  A1JAT 18 
A1JAT C29  C19 C 0 1 N N N N N N -2.197  16.693 -7.646 -3.569 -1.950 -0.964 C29  A1JAT 19 
A1JAT C3   C20 C 0 1 Y N N N N N -5.744  18.562 -2.425 1.988  0.400  0.544  C3   A1JAT 20 
A1JAT C43  C21 C 0 1 N N N N N N -3.250  16.753 1.049  3.229  -3.972 -0.741 C43  A1JAT 21 
A1JAT C48  C22 C 0 1 N N N N N N -2.036  17.703 0.766  2.503  -4.515 0.512  C48  A1JAT 22 
A1JAT C51  C23 C 0 1 N N N N N N -2.339  16.183 -1.002 3.602  -2.453 1.090  C51  A1JAT 23 
A1JAT F1   F1  F 0 1 N N N N N N -2.813  17.636 -8.312 -4.016 -2.978 -0.127 F1   A1JAT 24 
A1JAT F26  F2  F 0 1 N N N N N N 1.243   20.448 -5.132 -1.795 3.008  2.040  F26  A1JAT 25 
A1JAT F27  F3  F 0 1 N N N N N N 1.608   19.129 -3.511 -1.808 3.285  -0.228 F27  A1JAT 26 
A1JAT F28  F4  F 0 1 N N N N N N 2.222   18.627 -5.493 -3.736 2.734  0.867  F28  A1JAT 27 
A1JAT F30  F5  F 0 1 N N N N N N -3.110  15.764 -7.438 -4.663 -1.195 -1.401 F30  A1JAT 28 
A1JAT F31  F6  F 0 1 N N N N N N -1.233  16.214 -8.390 -2.912 -2.501 -2.069 F31  A1JAT 29 
A1JAT N13  N1  N 0 1 N N N N N N -4.540  18.583 -3.236 1.694  -0.275 1.741  N13  A1JAT 30 
A1JAT O8   O1  O 0 1 N N N N N N -9.895  20.010 -2.950 2.451  4.534  0.235  O8   A1JAT 31 
A1JAT O9   O2  O 0 1 N N N N N N -10.531 18.171 -1.875 2.688  4.480  -1.971 O9   A1JAT 32 
A1JAT H2   H1  H 0 1 N N N N N N -7.338  19.054 -3.765 2.101  2.347  1.421  H2   A1JAT 33 
A1JAT H3   H2  H 0 1 N N N N N N -8.728  18.349 0.219  2.527  2.127  -2.842 H3   A1JAT 34 
A1JAT H16  H3  H 0 1 N N N N N N -3.971  18.525 0.276  1.478  -2.224 -1.473 H16  A1JAT 35 
A1JAT H12  H4  H 0 1 N N N N N N -0.810  17.818 -1.130 2.103  -3.466 2.471  H12  A1JAT 36 
A1JAT H11  H5  H 0 1 N N N N N N -0.733  18.901 -2.986 -0.190 1.203  1.734  H11  A1JAT 37 
A1JAT H221 H6  H 0 0 N N N N N N 0.217   17.962 -7.071 -3.814 0.692  -0.455 H221 A1JAT 38 
A1JAT H241 H7  H 0 0 N N N N N N -3.563  16.843 -5.405 -1.224 -2.635 0.188  H241 A1JAT 39 
A1JAT H17  H9  H 0 1 N N N N N N -2.795  19.365 -1.596 0.412  -3.055 0.338  H17  A1JAT 40 
A1JAT H18  H10 H 0 1 N N N N N N -3.602  16.725 -2.826 0.482  -1.788 2.568  H18  A1JAT 41 
A1JAT H1   H11 H 0 1 N N N N N N -4.529  15.729 -0.487 4.168  -1.942 -1.060 H1   A1JAT 42 
A1JAT H6   H12 H 0 1 N N N N N N -4.016  17.249 1.664  2.619  -4.130 -1.630 H6   A1JAT 43 
A1JAT H7   H13 H 0 1 N N N N N N -2.929  15.824 1.543  4.200  -4.452 -0.857 H7   A1JAT 44 
A1JAT H8   H14 H 0 1 N N N N N N -1.138  17.359 1.301  3.110  -5.260 1.026  H8   A1JAT 45 
A1JAT H9   H15 H 0 1 N N N N N N -2.269  18.735 1.067  1.542  -4.939 0.223  H9   A1JAT 46 
A1JAT H13  H16 H 0 1 N N N N N N -2.400  15.904 -2.064 3.573  -1.447 1.510  H13  A1JAT 47 
A1JAT H14  H17 H 0 1 N N N N N N -1.763  15.422 -0.455 4.503  -2.989 1.388  H14  A1JAT 48 
A1JAT H19  H18 H 0 1 N N N N N N -4.245  19.538 -3.260 2.113  -0.056 2.589  H19  A1JAT 49 
A1JAT H10  H19 H 0 1 N N N N N N -11.385 18.416 -2.211 2.786  5.442  -1.962 H10  A1JAT 50 
A1JAT H4   H8  H 0 1 N N N N N N -6.392  17.907 0.859  2.296  -0.310 -2.740 H4   A1JAT 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 
A1JAT F31 C29  SING N N 1  
A1JAT F1  C29  SING N N 2  
A1JAT C29 F30  SING N N 3  
A1JAT C29 C23  SING N N 4  
A1JAT C23 C22  DOUB Y N 5  
A1JAT C23 C24  SING Y N 6  
A1JAT C22 C21  SING Y N 7  
A1JAT F28 C25  SING N N 8  
A1JAT C24 C19  DOUB Y N 9  
A1JAT F26 C25  SING N N 10 
A1JAT C21 C25  SING N N 11 
A1JAT C21 C20  DOUB Y N 12 
A1JAT C25 F27  SING N N 13 
A1JAT C19 C20  SING Y N 14 
A1JAT C19 C12  SING N N 15 
A1JAT N13 C12  SING N N 16 
A1JAT N13 C3   SING N N 17 
A1JAT O8  C7   DOUB N N 18 
A1JAT C12 C11  SING N N 19 
A1JAT C4  C3   SING Y N 20 
A1JAT C4  C5   DOUB Y N 21 
A1JAT C3  C2   DOUB Y N 22 
A1JAT C7  O9   SING N N 23 
A1JAT C7  C5   SING N N 24 
A1JAT C5  C6   SING Y N 25 
A1JAT C11 C17  SING N N 26 
A1JAT C11 C10  SING N N 27 
A1JAT C2  C10  SING N N 28 
A1JAT C2  C1   SING Y N 29 
A1JAT C51 C17  SING N N 30 
A1JAT C51 C14  SING N N 31 
A1JAT C17 C48  SING N N 32 
A1JAT C10 C14  SING N N 33 
A1JAT C6  C1   DOUB Y N 34 
A1JAT C14 C43  SING N N 35 
A1JAT C48 C43  SING N N 36 
A1JAT C4  H2   SING N N 37 
A1JAT C6  H3   SING N N 38 
A1JAT C10 H16  SING N N 39 
A1JAT C17 H12  SING N N 40 
A1JAT C20 H11  SING N N 41 
A1JAT C22 H221 SING N N 42 
A1JAT C24 H241 SING N N 43 
A1JAT C11 H17  SING N N 44 
A1JAT C12 H18  SING N N 45 
A1JAT C14 H1   SING N N 46 
A1JAT C43 H6   SING N N 47 
A1JAT C43 H7   SING N N 48 
A1JAT C48 H8   SING N N 49 
A1JAT C48 H9   SING N N 50 
A1JAT C51 H13  SING N N 51 
A1JAT C51 H14  SING N N 52 
A1JAT N13 H19  SING N N 53 
A1JAT O9  H10  SING N N 54 
A1JAT C1  H4   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 
A1JAT 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+/m1/s1" 
A1JAT InChIKey         InChI                1.06  GGGBDYORXLHJAW-JMDSXHSASA-N                                                                                                                                                                    
A1JAT 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"                                                                                                         
A1JAT 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"                                                                                                                 
A1JAT 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"                                                                                                          
A1JAT 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 
A1JAT "Create component" 2025-04-10 PDBE 
A1JAT "Modify name"      2025-06-18 PDBE 
A1JAT "Initial release"  2025-08-13 RCSB 
# 
