data_25J
# 
_chem_comp.id                                    25J 
_chem_comp.name                                  "4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H19 F N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-25 
_chem_comp.pdbx_modified_date                    2022-06-24 
_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                        430.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     25J 
_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        7R7K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
25J C18 C1  C 0 1 Y N N 30.012 50.103 7.061  3.643  2.289  -1.224 C18 25J 1  
25J C17 C2  C 0 1 Y N N 29.992 48.884 7.781  2.706  1.275  -1.206 C17 25J 2  
25J C19 C3  C 0 1 Y N N 28.817 50.662 6.603  4.870  2.119  -0.614 C19 25J 3  
25J C10 C4  C 0 1 Y N N 34.417 47.156 8.845  -5.316 1.258  -0.170 C10 25J 4  
25J C11 C5  C 0 1 Y N N 34.797 46.971 10.176 -6.134 0.149  -0.082 C11 25J 5  
25J C3  C6  C 0 1 Y N N 29.925 46.065 8.608  0.669  -0.765 -0.154 C3  25J 6  
25J C13 C7  C 0 1 Y N N 33.441 44.961 10.289 -4.224 -1.226 0.390  C13 25J 7  
25J C14 C8  C 0 1 Y N N 32.550 47.489 5.218  -1.503 3.501  -0.630 C14 25J 8  
25J C15 C9  C 0 1 Y N N 33.081 46.248 4.857  -2.360 4.203  0.221  C15 25J 9  
25J C1  C10 C 0 1 Y N N 27.848 46.506 9.631  2.344  -2.316 -0.915 C1  25J 10 
25J C4  C11 C 0 1 Y N N 28.789 48.209 8.054  2.993  0.069  -0.565 C4  25J 11 
25J C2  C12 C 0 1 Y N N 28.846 46.932 8.770  1.988  -1.023 -0.545 C2  25J 12 
25J C21 C13 C 0 1 Y N N 27.637 50.002 6.892  5.173  0.915  0.025  C21 25J 13 
25J C20 C14 C 0 1 Y N N 27.605 48.794 7.610  4.222  -0.105 0.053  C20 25J 14 
25J C8  C15 C 0 1 Y N N 33.042 45.147 8.959  -3.402 -0.122 0.291  C8  25J 15 
25J C9  C16 C 0 1 Y N N 33.540 46.252 8.243  -3.946 1.126  0.016  C9  25J 16 
25J C6  C17 C 0 1 Y N N 29.964 44.854 9.302  -0.233 -1.815 -0.152 C6  25J 17 
25J C12 C18 C 0 1 Y N N 34.311 45.875 10.890 -5.590 -1.093 0.199  C12 25J 18 
25J C5  C19 C 0 1 Y N N 28.916 44.535 10.155 0.201  -3.085 -0.537 C5  25J 19 
25J C22 C20 C 0 1 N N N 26.255 50.367 6.528  6.373  0.449  0.747  C22 25J 20 
25J C23 C21 C 0 1 N N N 26.175 48.358 7.750  4.847  -1.253 0.806  C23 25J 21 
25J C16 C22 C 0 1 N N N 32.750 42.834 8.126  -1.570 0.076  1.950  C16 25J 22 
25J C7  C23 C 0 1 N N R 32.077 44.172 8.347  -1.916 -0.266 0.500  C7  25J 23 
25J N1  N1  N 0 1 Y N N 27.848 45.345 10.326 1.457  -3.291 -0.901 N1  25J 24 
25J N3  N2  N 0 1 Y N N 32.629 47.657 6.544  -2.033 2.307  -0.769 N3  25J 25 
25J N4  N3  N 0 1 Y N N 33.516 45.608 5.948  -3.332 3.370  0.521  N4  25J 26 
25J N2  N4  N 0 1 Y N N 33.197 46.495 6.908  -3.114 2.251  -0.074 N2  25J 27 
25J N6  N5  N 0 1 N N N 25.455 49.332 6.953  6.190  -0.805 1.195  N6  25J 28 
25J N5  N6  N 0 1 N N N 28.953 43.323 10.865 -0.698 -4.148 -0.538 N5  25J 29 
25J O2  O1  O 0 1 N N N 25.921 51.390 5.934  7.383  1.105  0.912  O2  25J 30 
25J O1  O2  O 0 1 N N N 30.993 43.922 9.233  -1.525 -1.612 0.221  O1  25J 31 
25J F1  F1  F 0 1 N N N 34.675 45.689 12.170 -6.392 -2.177 0.285  F1  25J 32 
25J H15 H1  H 0 1 N N N 30.951 50.600 6.866  3.416  3.221  -1.721 H15 25J 33 
25J H14 H2  H 0 1 N N N 30.923 48.462 8.129  1.750  1.415  -1.689 H14 25J 34 
25J H16 H3  H 0 1 N N N 28.815 51.583 6.039  5.597  2.918  -0.633 H16 25J 35 
25J H4  H4  H 0 1 N N N 34.800 47.995 8.284  -5.740 2.227  -0.388 H4  25J 36 
25J H5  H5  H 0 1 N N N 35.465 47.674 10.651 -7.199 0.250  -0.231 H5  25J 37 
25J H2  H6  H 0 1 N N N 30.734 46.331 7.943  0.364  0.228  0.143  H2  25J 38 
25J H6  H7  H 0 1 N N N 33.077 44.112 10.849 -3.802 -2.196 0.608  H6  25J 39 
25J H7  H8  H 0 1 N N N 32.136 48.209 4.527  -0.594 3.867  -1.084 H7  25J 40 
25J H8  H9  H 0 1 N N N 33.132 45.864 3.849  -2.247 5.221  0.563  H8  25J 41 
25J H1  H10 H 0 1 N N N 26.996 47.157 9.759  3.360  -2.523 -1.219 H1  25J 42 
25J H18 H11 H 0 1 N N N 25.853 48.392 8.801  4.260  -1.481 1.695  H18 25J 43 
25J H19 H12 H 0 1 N N N 26.032 47.341 7.355  4.912  -2.131 0.164  H19 25J 44 
25J H10 H13 H 0 1 N N N 32.032 42.131 7.678  -2.099 -0.602 2.620  H10 25J 45 
25J H11 H14 H 0 1 N N N 33.608 42.962 7.450  -0.495 -0.029 2.101  H11 25J 46 
25J H9  H15 H 0 1 N N N 33.100 42.436 9.090  -1.868 1.103  2.162  H9  25J 47 
25J H3  H16 H 0 1 N N N 31.714 44.564 7.385  -1.388 0.412  -0.170 H3  25J 48 
25J H17 H17 H 0 1 N N N 24.482 49.259 6.736  6.836  -1.326 1.697  H17 25J 49 
25J H12 H18 H 0 1 N N N 28.129 43.239 11.425 -1.619 -4.004 -0.272 H12 25J 50 
25J H13 H19 H 0 1 N N N 28.996 42.560 10.220 -0.402 -5.032 -0.804 H13 25J 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 
25J C15 C14 SING Y N 1  
25J C15 N4  DOUB Y N 2  
25J C14 N3  DOUB Y N 3  
25J O2  C22 DOUB N N 4  
25J N4  N2  SING Y N 5  
25J C22 C21 SING N N 6  
25J C22 N6  SING N N 7  
25J N3  N2  SING Y N 8  
25J C19 C21 DOUB Y N 9  
25J C19 C18 SING Y N 10 
25J C21 C20 SING Y N 11 
25J N2  C9  SING N N 12 
25J N6  C23 SING N N 13 
25J C18 C17 DOUB Y N 14 
25J C20 C23 SING N N 15 
25J C20 C4  DOUB Y N 16 
25J C17 C4  SING Y N 17 
25J C4  C2  SING N N 18 
25J C16 C7  SING N N 19 
25J C9  C10 DOUB Y N 20 
25J C9  C8  SING Y N 21 
25J C7  C8  SING N N 22 
25J C7  O1  SING N N 23 
25J C3  C2  DOUB Y N 24 
25J C3  C6  SING Y N 25 
25J C2  C1  SING Y N 26 
25J C10 C11 SING Y N 27 
25J C8  C13 DOUB Y N 28 
25J O1  C6  SING N N 29 
25J C6  C5  DOUB Y N 30 
25J C1  N1  DOUB Y N 31 
25J C5  N1  SING Y N 32 
25J C5  N5  SING N N 33 
25J C11 C12 DOUB Y N 34 
25J C13 C12 SING Y N 35 
25J C12 F1  SING N N 36 
25J C18 H15 SING N N 37 
25J C17 H14 SING N N 38 
25J C19 H16 SING N N 39 
25J C10 H4  SING N N 40 
25J C11 H5  SING N N 41 
25J C3  H2  SING N N 42 
25J C13 H6  SING N N 43 
25J C14 H7  SING N N 44 
25J C15 H8  SING N N 45 
25J C1  H1  SING N N 46 
25J C23 H18 SING N N 47 
25J C23 H19 SING N N 48 
25J C16 H10 SING N N 49 
25J C16 H11 SING N N 50 
25J C16 H9  SING N N 51 
25J C7  H3  SING N N 52 
25J N6  H17 SING N N 53 
25J N5  H12 SING N N 54 
25J N5  H13 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 
25J SMILES           ACDLabs              12.01 "O=C1NCc2c1cccc2c1cc(OC(C)c2cc(F)ccc2n2nccn2)c(N)nc1"                                                                                                                           
25J InChI            InChI                1.03  "InChI=1S/C23H19FN6O2/c1-13(18-10-15(24)5-6-20(18)30-28-7-8-29-30)32-21-9-14(11-26-22(21)25)16-3-2-4-17-19(16)12-27-23(17)31/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,31)/t13-/m1/s1" 
25J InChIKey         InChI                1.03  CKJMFMVVGMXESQ-CYBMUJFWSA-N                                                                                                                                                     
25J SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5"                                                                                                                      
25J SMILES           CACTVS               3.385 "C[CH](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5"                                                                                                                        
25J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O"                                                                                                                         
25J SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O"                                                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
25J "SYSTEMATIC NAME" ACDLabs              12.01 "4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one" 
25J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[6-azanyl-5-[(1~{R})-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]pyridin-3-yl]-2,3-dihydroisoindol-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
25J "Create component" 2021-06-25 RCSB 
25J "Initial release"  2022-06-29 RCSB 
# 
