data_A1JH6
# 
_chem_comp.id                                    A1JH6 
_chem_comp.name                                  FN558 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 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                     2025-06-25 
_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                        469.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JH6 
_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        9RMR 
_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 
A1JH6 C10  C1  C 0 1 N N N N N N -6.896  19.135 -4.389 2.901  2.730  -0.730 C10  A1JH6 1  
A1JH6 C13  C2  C 0 1 Y N N N N N -2.038  18.129 -3.907 -1.077 -0.019 -0.053 C13  A1JH6 2  
A1JH6 C15  C3  C 0 1 Y N N N N N -1.362  17.267 -6.051 -2.980 1.152  0.809  C15  A1JH6 3  
A1JH6 C17  C4  C 0 1 Y N N N N N 0.122   18.715 -4.831 -3.186 -0.171 -1.176 C17  A1JH6 4  
A1JH6 C28  C5  C 0 1 N N R N N N -4.000  17.153 -0.651 2.033  -1.716 1.434  C28  A1JH6 5  
A1JH6 C02  C6  C 0 1 N N N N N N -9.184  19.345 -2.426 5.666  1.950  -1.126 C02  A1JH6 6  
A1JH6 C04  C7  C 0 1 Y N N N N N -7.801  18.820 -2.008 4.724  1.010  -0.485 C04  A1JH6 7  
A1JH6 C05  C8  C 0 1 Y N N N N N -7.635  18.411 -0.688 5.161  -0.249 -0.068 C05  A1JH6 8  
A1JH6 C06  C9  C 0 1 Y N N N N N -6.419  17.897 -0.259 4.285  -1.122 0.541  C06  A1JH6 9  
A1JH6 C07  C10 C 0 1 Y N N N N N -5.340  17.798 -1.164 2.961  -0.765 0.741  C07  A1JH6 10 
A1JH6 C08  C11 C 0 1 Y N N N N N -5.497  18.170 -2.466 2.520  0.482  0.308  C08  A1JH6 11 
A1JH6 C09  C12 C 0 1 Y N N N N N -6.744  18.698 -2.911 3.390  1.373  -0.290 C09  A1JH6 12 
A1JH6 C12  C13 C 0 1 N N S N N N -3.086  18.235 -2.793 0.381  -0.387 0.041  C12  A1JH6 13 
A1JH6 C14  C14 C 0 1 Y N N N N N -2.307  17.361 -5.034 -1.642 0.814  0.895  C14  A1JH6 14 
A1JH6 C16  C15 C 0 1 Y N N N N N -0.150  17.942 -5.955 -3.752 0.657  -0.225 C16  A1JH6 15 
A1JH6 C18  C16 C 0 1 Y N N N N N -0.827  18.814 -3.810 -1.848 -0.509 -1.090 C18  A1JH6 16 
A1JH6 C19  C17 C 0 1 N N N N N N 1.462   19.468 -4.721 -4.028 -0.710 -2.303 C19  A1JH6 17 
A1JH6 C23  C18 C 0 1 N N N N N N -1.637  16.422 -7.309 -3.596 2.059  1.843  C23  A1JH6 18 
A1JH6 C27  C19 C 0 1 N N S N N N -2.831  17.202 -1.608 0.558  -1.495 1.071  C27  A1JH6 19 
A1JH6 C29  C20 C 0 1 N N S N N N -3.450  17.666 0.648  2.350  -3.169 0.963  C29  A1JH6 20 
A1JH6 C30  C21 C 0 1 N N N N N N -2.714  16.458 1.117  1.569  -4.077 1.961  C30  A1JH6 21 
A1JH6 C31  C22 C 0 1 N N N N N N -1.498  16.401 0.163  0.080  -3.856 1.607  C31  A1JH6 22 
A1JH6 C32  C23 C 0 1 N N R N N N -1.722  17.582 -0.706 0.102  -2.841 0.424  C32  A1JH6 23 
A1JH6 C33  C24 C 0 1 N N N N N N -2.349  18.412 0.280  1.427  -3.270 -0.302 C33  A1JH6 24 
A1JH6 F20  F1  F 0 1 N N N N N N 1.266   20.770 -5.097 -5.338 -0.236 -2.174 F20  A1JH6 25 
A1JH6 F21  F2  F 0 1 N N N N N N 2.376   18.902 -5.569 -3.497 -0.286 -3.526 F21  A1JH6 26 
A1JH6 F22  F3  F 0 1 N N N N N N 1.937   19.406 -3.439 -4.031 -2.108 -2.256 F22  A1JH6 27 
A1JH6 F24  F4  F 0 1 N N N N N N -1.103  15.173 -7.138 -3.474 3.389  1.428  F24  A1JH6 28 
A1JH6 F25  F5  F 0 1 N N N N N N -1.020  17.028 -8.370 -4.949 1.740  1.996  F25  A1JH6 29 
A1JH6 F26  F6  F 0 1 N N N N N N -2.979  16.338 -7.566 -2.936 1.889  3.065  F26  A1JH6 30 
A1JH6 N11  N1  N 0 1 N N N N N N -4.393  18.059 -3.402 1.163  0.797  0.462  N11  A1JH6 31 
A1JH6 O01  O1  O 0 1 N N N N N N -10.182 18.719 -1.972 5.260  2.998  -1.587 O01  A1JH6 32 
A1JH6 O03  O2  O 0 1 N N N N N N -9.358  20.310 -3.222 6.976  1.645  -1.200 O03  A1JH6 33 
A1JH6 H101 H1  H 0 0 N N N N N N -7.251  18.284 -4.989 2.656  2.701  -1.792 H101 A1JH6 34 
A1JH6 H102 H2  H 0 0 N N N N N N -7.623  19.958 -4.455 2.013  2.999  -0.160 H102 A1JH6 35 
A1JH6 H103 H3  H 0 0 N N N N N N -5.922  19.474 -4.773 3.682  3.470  -0.558 H103 A1JH6 36 
A1JH6 H281 H4  H 0 0 N N N N N N -4.225  16.088 -0.494 2.163  -1.640 2.513  H281 A1JH6 37 
A1JH6 H051 H5  H 0 0 N N N N N N -8.458  18.494 0.007  6.189  -0.540 -0.223 H051 A1JH6 38 
A1JH6 H061 H6  H 0 0 N N N N N N -6.299  17.574 0.764  4.633  -2.092 0.864  H061 A1JH6 39 
A1JH6 H121 H7  H 0 0 N N N N N N -3.024  19.246 -2.364 0.734  -0.727 -0.933 H121 A1JH6 40 
A1JH6 H141 H8  H 0 0 N N N N N N -3.248  16.838 -5.120 -1.038 1.201  1.703  H141 A1JH6 41 
A1JH6 H161 H9  H 0 0 N N N N N N 0.577   17.866 -6.750 -4.797 0.921  -0.292 H161 A1JH6 42 
A1JH6 H181 H10 H 0 0 N N N N N N -0.622  19.423 -2.942 -1.406 -1.155 -1.833 H181 A1JH6 43 
A1JH6 H271 H11 H 0 0 N N N N N N -2.653  16.204 -2.036 -0.024 -1.276 1.966  H271 A1JH6 44 
A1JH6 H291 H12 H 0 0 N N N N N N -4.177  18.102 1.349  3.404  -3.402 0.812  H291 A1JH6 45 
A1JH6 H301 H13 H 0 0 N N N N N N -2.392  16.572 2.162  1.842  -5.122 1.818  H301 A1JH6 46 
A1JH6 H302 H14 H 0 0 N N N N N N -3.335  15.555 1.021  1.766  -3.771 2.989  H302 A1JH6 47 
A1JH6 H311 H15 H 0 0 N N N N N N -0.552  16.488 0.718  -0.379 -4.793 1.294  H311 A1JH6 48 
A1JH6 H312 H16 H 0 0 N N N N N N -1.495  15.470 -0.423 -0.455 -3.437 2.459  H312 A1JH6 49 
A1JH6 H321 H17 H 0 0 N N N N N N -0.826  17.990 -1.196 -0.801 -2.796 -0.184 H321 A1JH6 50 
A1JH6 H331 H18 H 0 0 N N N N N N -1.681  18.583 1.137  1.716  -2.562 -1.078 H331 A1JH6 51 
A1JH6 H332 H19 H 0 0 N N N N N N -2.650  19.379 -0.149 1.370  -4.289 -0.687 H332 A1JH6 52 
A1JH6 H111 H20 H 0 0 N N N N N N -4.426  17.152 -3.821 0.952  1.049  1.416  H111 A1JH6 53 
A1JH6 H1   H21 H 0 1 N N N N N N -10.288 20.432 -3.374 7.554  2.291  -1.629 H1   A1JH6 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 
A1JH6 C02 O01  DOUB N N 1  
A1JH6 O03 C02  SING N N 2  
A1JH6 C04 C02  SING N N 3  
A1JH6 C05 C04  DOUB Y N 4  
A1JH6 C06 C05  SING Y N 5  
A1JH6 C07 C06  DOUB Y N 6  
A1JH6 C08 C07  SING Y N 7  
A1JH6 C10 C09  SING N N 8  
A1JH6 C09 C08  DOUB Y N 9  
A1JH6 N11 C08  SING N N 10 
A1JH6 C12 N11  SING N N 11 
A1JH6 C14 C13  DOUB Y N 12 
A1JH6 C15 C14  SING Y N 13 
A1JH6 C17 C16  SING Y N 14 
A1JH6 C18 C17  DOUB Y N 15 
A1JH6 C19 C17  SING N N 16 
A1JH6 F20 C19  SING N N 17 
A1JH6 F21 C19  SING N N 18 
A1JH6 F22 C19  SING N N 19 
A1JH6 C16 C15  DOUB Y N 20 
A1JH6 C23 C15  SING N N 21 
A1JH6 F24 C23  SING N N 22 
A1JH6 F25 C23  SING N N 23 
A1JH6 F26 C23  SING N N 24 
A1JH6 C13 C12  SING N N 25 
A1JH6 C27 C12  SING N N 26 
A1JH6 C28 C27  SING N N 27 
A1JH6 C29 C28  SING N N 28 
A1JH6 C30 C29  SING N N 29 
A1JH6 C31 C30  SING N N 30 
A1JH6 C32 C31  SING N N 31 
A1JH6 C33 C32  SING N N 32 
A1JH6 C04 C09  SING Y N 33 
A1JH6 C07 C28  SING N N 34 
A1JH6 C13 C18  SING Y N 35 
A1JH6 C27 C32  SING N N 36 
A1JH6 C29 C33  SING N N 37 
A1JH6 C10 H101 SING N N 38 
A1JH6 C10 H102 SING N N 39 
A1JH6 C10 H103 SING N N 40 
A1JH6 C28 H281 SING N N 41 
A1JH6 C05 H051 SING N N 42 
A1JH6 C06 H061 SING N N 43 
A1JH6 C12 H121 SING N N 44 
A1JH6 C14 H141 SING N N 45 
A1JH6 C16 H161 SING N N 46 
A1JH6 C18 H181 SING N N 47 
A1JH6 C27 H271 SING N N 48 
A1JH6 C29 H291 SING N N 49 
A1JH6 C30 H301 SING N N 50 
A1JH6 C30 H302 SING N N 51 
A1JH6 C31 H311 SING N N 52 
A1JH6 C31 H312 SING N N 53 
A1JH6 C32 H321 SING N N 54 
A1JH6 C33 H331 SING N N 55 
A1JH6 C33 H332 SING N N 56 
A1JH6 N11 H111 SING N N 57 
A1JH6 O03 H1   SING N N 58 
# 
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 
A1JH6 InChI            InChI                1.06  "InChI=1S/C24H21F6NO2/c1-10-16(22(32)33)4-5-17-18-11-2-3-12(6-11)19(18)21(31-20(10)17)13-7-14(23(25,26)27)9-15(8-13)24(28,29)30/h4-5,7-9,11-12,18-19,21,31H,2-3,6H2,1H3,(H,32,33)/t11-,12+,18-,19-,21+/m0/s1" 
A1JH6 InChIKey         InChI                1.06  ZDLBBVTYBSLWNB-PSPNCCEFSA-N                                                                                                                                                                                   
A1JH6 SMILES_CANONICAL CACTVS               3.385 "Cc1c2N[C@@H]([C@H]3[C@@H]4CC[C@@H](C4)[C@H]3c2ccc1C(O)=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F"                                                                                                                       
A1JH6 SMILES           CACTVS               3.385 "Cc1c2N[CH]([CH]3[CH]4CC[CH](C4)[CH]3c2ccc1C(O)=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F"                                                                                                                               
A1JH6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1N[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)C(=O)O"                                                                                                                       
A1JH6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1NC(C3C2C4CCC3C4)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(=O)O"                                                                                                                                              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JH6 "Create component" 2025-06-25 PDBE 
A1JH6 "Initial release"  2025-08-13 RCSB 
# 
