data_JI9
# 
_chem_comp.id                                    JI9 
_chem_comp.name                                  "[4-[(2~{S})-3-[(4-fluoranyl-3-methyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 F2 N2 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-27 
_chem_comp.pdbx_modified_date                    2023-04-21 
_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                        518.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JI9 
_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        7ZLN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
JI9 C10 C1  C 0 1 Y N N 22.240 1.270  20.350 2.974  4.183  0.083  C10 JI9 1  
JI9 C13 C2  C 0 1 N N N 20.894 5.557  25.154 -1.975 0.831  -0.536 C13 JI9 2  
JI9 C15 C3  C 0 1 N N N 19.464 7.345  26.167 -4.335 0.841  0.072  C15 JI9 3  
JI9 C17 C4  C 0 1 Y N N 17.671 8.637  27.369 -5.638 -0.660 1.593  C17 JI9 4  
JI9 C21 C5  C 0 1 Y N N 15.662 7.357  25.964 -7.249 -1.490 -0.496 C21 JI9 5  
JI9 C22 C6  C 0 1 N N N 14.546 6.655  25.193 -8.134 -1.935 -1.633 C22 JI9 6  
JI9 C26 C7  C 0 1 Y N N 21.607 1.888  25.830 1.168  -1.239 0.032  C26 JI9 7  
JI9 C28 C8  C 0 1 Y N N 20.413 0.082  26.870 3.513  -1.397 -0.426 C28 JI9 8  
JI9 C02 C9  C 0 1 N N N 21.067 3.708  22.257 0.633  2.141  -0.962 C02 JI9 9  
JI9 C03 C10 C 0 1 N N N 21.760 3.683  20.898 1.569  3.084  -1.673 C03 JI9 10 
JI9 C04 C11 C 0 1 Y N N 21.444 2.387  20.158 1.889  4.248  -0.772 C04 JI9 11 
JI9 C05 C12 C 0 1 Y N N 20.354 2.328  19.305 1.097  5.381  -0.800 C05 JI9 12 
JI9 C06 C13 C 0 1 Y N N 20.064 1.150  18.637 1.390  6.450  0.026  C06 JI9 13 
JI9 C07 C14 C 0 1 Y N N 20.862 0.033  18.826 2.476  6.385  0.882  C07 JI9 14 
JI9 C09 C15 C 0 1 Y N N 21.949 0.093  19.682 3.265  5.248  0.914  C09 JI9 15 
JI9 C12 C16 C 0 1 N N S 21.122 4.107  24.729 -0.703 0.104  -0.888 C12 JI9 16 
JI9 C16 C17 C 0 1 Y N N 17.994 7.680  26.422 -5.433 -0.161 0.320  C16 JI9 17 
JI9 C18 C18 C 0 1 Y N N 16.345 8.956  27.615 -6.645 -1.578 1.822  C18 JI9 18 
JI9 C19 C19 C 0 1 Y N N 15.340 8.314  26.912 -7.452 -1.995 0.777  C19 JI9 19 
JI9 C23 C20 C 0 1 Y N N 16.988 7.038  25.717 -6.235 -0.580 -0.725 C23 JI9 20 
JI9 C25 C21 C 0 1 N N N 21.972 3.371  25.765 -0.037 -0.408 0.391  C25 JI9 21 
JI9 C27 C22 C 0 1 Y N N 20.747 1.426  26.813 2.407  -0.638 -0.097 C27 JI9 22 
JI9 C29 C23 C 0 1 Y N N 20.940 -0.802 25.942 3.380  -2.764 -0.626 C29 JI9 23 
JI9 C35 C24 C 0 1 Y N N 21.798 -0.337 24.958 2.138  -3.365 -0.486 C35 JI9 24 
JI9 C36 C25 C 0 1 Y N N 22.131 1.007  24.899 1.034  -2.601 -0.163 C36 JI9 25 
JI9 F08 F1  F 0 1 N N N 20.577 -1.129 18.168 2.763  7.430  1.690  F08 JI9 26 
JI9 F20 F2  F 0 1 N N N 14.033 8.625  27.152 -8.443 -2.885 1.002  F20 JI9 27 
JI9 N11 N1  N 0 1 N N N 21.801 4.092  23.448 0.208  1.021  -1.579 N11 JI9 28 
JI9 N14 N2  N 0 1 N N N 19.644 5.956  25.782 -3.098 0.134  -0.271 N14 JI9 29 
JI9 O01 O1  O 0 1 N N N 19.926 3.403  22.343 0.262  2.390  0.165  O01 JI9 30 
JI9 O24 O2  O 0 1 N N N 21.741 6.364  24.965 -1.989 2.043  -0.491 O24 JI9 31 
JI9 O30 O3  O 0 1 N N N 20.599 -2.161 25.996 4.467  -3.513 -0.950 O30 JI9 32 
JI9 O32 O4  O 0 1 N N N 22.480 -2.634 27.715 6.587  -4.862 -0.177 O32 JI9 33 
JI9 O33 O5  O 0 1 N N N 21.201 -4.535 26.814 5.624  -3.005 1.235  O33 JI9 34 
JI9 O34 O6  O 0 1 N N N 20.128 -2.974 28.389 4.306  -5.153 1.098  O34 JI9 35 
JI9 P31 P1  P 0 1 N N N 21.117 -3.093 27.255 5.254  -4.109 0.322  P31 JI9 36 
JI9 H1  H1  H 0 1 N N N 23.086 1.317  21.020 3.592  3.298  0.104  H1  JI9 37 
JI9 H2  H2  H 0 1 N N N 20.037 7.536  27.086 -4.619 1.495  -0.752 H2  JI9 38 
JI9 H3  H3  H 0 1 N N N 19.841 7.990  25.359 -4.176 1.436  0.971  H3  JI9 39 
JI9 H4  H4  H 0 1 N N N 18.455 9.137  27.918 -5.008 -0.335 2.408  H4  JI9 40 
JI9 H5  H5  H 0 1 N N N 14.237 5.750  25.737 -8.995 -1.270 -1.704 H5  JI9 41 
JI9 H6  H6  H 0 1 N N N 13.687 7.334  25.093 -7.571 -1.902 -2.566 H6  JI9 42 
JI9 H7  H7  H 0 1 N N N 14.911 6.375  24.194 -8.475 -2.954 -1.451 H7  JI9 43 
JI9 H8  H8  H 0 1 N N N 19.742 -0.276 27.637 4.480  -0.928 -0.527 H8  JI9 44 
JI9 H9  H9  H 0 1 N N N 22.847 3.759  21.045 2.490  2.558  -1.928 H9  JI9 45 
JI9 H10 H10 H 0 1 N N N 21.410 4.536  20.298 1.095  3.449  -2.584 H10 JI9 46 
JI9 H11 H11 H 0 1 N N N 19.732 3.199  19.161 0.250  5.431  -1.468 H11 JI9 47 
JI9 H12 H12 H 0 1 N N N 19.217 1.102  17.969 0.774  7.337  0.001  H12 JI9 48 
JI9 H13 H13 H 0 1 N N N 22.570 -0.779 19.828 4.112  5.197  1.581  H13 JI9 49 
JI9 H14 H14 H 0 1 N N N 20.148 3.603  24.644 -0.934 -0.738 -1.540 H14 JI9 50 
JI9 H15 H15 H 0 1 N N N 16.096 9.704  28.353 -6.802 -1.971 2.816  H15 JI9 51 
JI9 H16 H16 H 0 1 N N N 17.237 6.291  24.977 -6.077 -0.186 -1.718 H16 JI9 52 
JI9 H17 H17 H 0 1 N N N 23.033 3.467  25.492 -0.746 -1.019 0.950  H17 JI9 53 
JI9 H18 H18 H 0 1 N N N 21.805 3.825  26.753 0.274  0.439  1.002  H18 JI9 54 
JI9 H19 H19 H 0 1 N N N 20.336 2.115  27.536 2.509  0.426  0.059  H19 JI9 55 
JI9 H20 H20 H 0 1 N N N 22.209 -1.025 24.234 2.034  -4.430 -0.634 H20 JI9 56 
JI9 H21 H21 H 0 1 N N N 22.797 1.366  24.129 0.066  -3.068 -0.061 H21 JI9 57 
JI9 H22 H22 H 0 1 N N N 22.767 4.344  23.386 0.505  0.821  -2.481 H22 JI9 58 
JI9 H23 H23 H 0 1 N N N 18.921 5.285  25.946 -3.087 -0.835 -0.307 H23 JI9 59 
JI9 H24 H24 H 0 1 N N N 23.101 -3.348 27.630 7.112  -5.247 0.539  H24 JI9 60 
JI9 H25 H25 H 0 1 N N N 19.767 -3.830 28.586 4.024  -5.905 0.559  H25 JI9 61 
# 
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 
JI9 F08 C07 SING N N 1  
JI9 C06 C07 DOUB Y N 2  
JI9 C06 C05 SING Y N 3  
JI9 C07 C09 SING Y N 4  
JI9 C05 C04 DOUB Y N 5  
JI9 C09 C10 DOUB Y N 6  
JI9 C04 C10 SING Y N 7  
JI9 C04 C03 SING N N 8  
JI9 C03 C02 SING N N 9  
JI9 C02 O01 DOUB N N 10 
JI9 C02 N11 SING N N 11 
JI9 N11 C12 SING N N 12 
JI9 C12 C13 SING N N 13 
JI9 C12 C25 SING N N 14 
JI9 C36 C35 DOUB Y N 15 
JI9 C36 C26 SING Y N 16 
JI9 C35 C29 SING Y N 17 
JI9 O24 C13 DOUB N N 18 
JI9 C13 N14 SING N N 19 
JI9 C22 C21 SING N N 20 
JI9 C23 C21 DOUB Y N 21 
JI9 C23 C16 SING Y N 22 
JI9 C25 C26 SING N N 23 
JI9 N14 C15 SING N N 24 
JI9 C26 C27 DOUB Y N 25 
JI9 C29 O30 SING N N 26 
JI9 C29 C28 DOUB Y N 27 
JI9 C21 C19 SING Y N 28 
JI9 O30 P31 SING N N 29 
JI9 C15 C16 SING N N 30 
JI9 C16 C17 DOUB Y N 31 
JI9 C27 C28 SING Y N 32 
JI9 O33 P31 DOUB N N 33 
JI9 C19 F20 SING N N 34 
JI9 C19 C18 DOUB Y N 35 
JI9 P31 O32 SING N N 36 
JI9 P31 O34 SING N N 37 
JI9 C17 C18 SING Y N 38 
JI9 C10 H1  SING N N 39 
JI9 C15 H2  SING N N 40 
JI9 C15 H3  SING N N 41 
JI9 C17 H4  SING N N 42 
JI9 C22 H5  SING N N 43 
JI9 C22 H6  SING N N 44 
JI9 C22 H7  SING N N 45 
JI9 C28 H8  SING N N 46 
JI9 C03 H9  SING N N 47 
JI9 C03 H10 SING N N 48 
JI9 C05 H11 SING N N 49 
JI9 C06 H12 SING N N 50 
JI9 C09 H13 SING N N 51 
JI9 C12 H14 SING N N 52 
JI9 C18 H15 SING N N 53 
JI9 C23 H16 SING N N 54 
JI9 C25 H17 SING N N 55 
JI9 C25 H18 SING N N 56 
JI9 C27 H19 SING N N 57 
JI9 C35 H20 SING N N 58 
JI9 C36 H21 SING N N 59 
JI9 N11 H22 SING N N 60 
JI9 N14 H23 SING N N 61 
JI9 O32 H24 SING N N 62 
JI9 O34 H25 SING N N 63 
# 
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 
JI9 InChI            InChI                1.06  "InChI=1S/C25H25F2N2O6P/c1-16-12-19(6-11-22(16)27)15-28-25(31)23(29-24(30)14-18-2-7-20(26)8-3-18)13-17-4-9-21(10-5-17)35-36(32,33)34/h2-12,23H,13-15H2,1H3,(H,28,31)(H,29,30)(H2,32,33,34)/t23-/m0/s1" 
JI9 InChIKey         InChI                1.06  WXCVBJACCVIYCK-QHCPKHFHSA-N                                                                                                                                                                            
JI9 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(CNC(=O)[C@H](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)ccc1F"                                                                                                                                  
JI9 SMILES           CACTVS               3.385 "Cc1cc(CNC(=O)[CH](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)Cc3ccc(F)cc3)ccc1F"                                                                                                                                   
JI9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1F)CNC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F"                                                                                                                                    
JI9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1F)CNC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)Cc3ccc(cc3)F"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           JI9 
_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        "[4-[(2~{S})-3-[(4-fluoranyl-3-methyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JI9 "Create component"  2022-04-27 PDBE 
JI9 "Modify descriptor" 2022-08-22 RCSB 
JI9 "Initial release"   2023-04-26 RCSB 
# 
