data_XJI
# 
_chem_comp.id                                    XJI 
_chem_comp.name                                  "(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 Cl2 F2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-22 
_chem_comp.pdbx_modified_date                    2023-02-24 
_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                        439.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XJI 
_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        8F8E 
_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 
XJI N1  N1  N  0 1 Y N N -23.817 -17.197 2.035  3.272  2.234  -1.854 N1  XJI 1  
XJI C7  C1  C  0 1 Y N N -25.188 -17.091 -2.809 4.158  -2.236 0.533  C7  XJI 2  
XJI C8  C2  C  0 1 Y N N -25.976 -17.479 -1.759 2.945  -2.240 -0.135 C8  XJI 3  
XJI N2  N2  N  0 1 N N N -20.897 -20.663 0.928  -1.061 1.838  -0.179 N2  XJI 4  
XJI C9  C3  C  0 1 Y N N -25.392 -17.720 -0.532 2.442  -1.071 -0.666 C9  XJI 5  
XJI O1  O1  O  0 1 N N N -18.173 -20.433 -0.959 -1.281 3.385  2.078  O1  XJI 6  
XJI C1  C4  C  0 1 Y N N -22.437 -18.851 1.282  1.264  1.905  -0.927 C1  XJI 7  
XJI C5  C5  C  0 1 Y N N -23.279 -17.161 -1.439 4.380  0.118  0.143  C5  XJI 8  
XJI C6  C6  C  0 1 Y N N -23.827 -16.918 -2.675 4.874  -1.060 0.672  C6  XJI 9  
XJI N3  N3  N  0 1 N N N -17.600 -20.273 1.211  -3.190 4.490  2.315  N3  XJI 10 
XJI C4  C7  C  0 1 Y N N -24.022 -17.576 -0.348 3.157  0.118  -0.530 C4  XJI 11 
XJI C3  C8  C  0 1 Y N N -23.423 -17.889 0.954  2.621  1.378  -1.099 C3  XJI 12 
XJI C2  C9  C  0 1 Y N N -22.238 -18.685 2.633  1.215  3.092  -1.629 C2  XJI 13 
XJI C18 C10 C  0 1 N N N -18.165 -20.886 0.184  -2.467 3.459  1.835  C18 XJI 14 
XJI C17 C11 C  0 1 N N N -18.968 -22.115 0.514  -3.131 2.398  0.997  C17 XJI 15 
XJI C10 C12 C  0 1 N N S -20.437 -21.854 0.210  -2.121 1.295  0.674  C10 XJI 16 
XJI C11 C13 C  0 1 Y N N -21.216 -23.100 0.545  -2.818 0.169  -0.045 C11 XJI 17 
XJI C16 C14 C  0 1 Y N N -21.215 -24.175 -0.337 -3.079 0.271  -1.399 C16 XJI 18 
XJI C15 C15 C  0 1 Y N N -21.791 -25.386 0.011  -3.718 -0.761 -2.060 C15 XJI 19 
XJI C14 C16 C  0 1 Y N N -22.355 -25.514 1.251  -4.098 -1.897 -1.366 C14 XJI 20 
XJI F1  F1  F  0 1 N N N -22.795 -26.735 1.648  -4.722 -2.906 -2.011 F1  XJI 21 
XJI C13 C17 C  0 1 Y N N -22.398 -24.445 2.137  -3.836 -1.999 -0.009 C13 XJI 22 
XJI CL1 CL1 CL 0 0 N N N -23.169 -24.599 3.679  -4.310 -3.423 0.863  CL1 XJI 23 
XJI C12 C18 C  0 1 Y N N -21.834 -23.240 1.779  -3.191 -0.967 0.649  C12 XJI 24 
XJI C   C19 C  0 1 N N N -21.836 -19.872 0.396  0.169  1.289  -0.158 C   XJI 25 
XJI O   O2  O  0 1 N N N -22.215 -19.994 -0.757 0.376  0.285  0.498  O   XJI 26 
XJI N   N4  N  0 1 Y N N -23.064 -17.710 3.033  2.419  3.290  -2.186 N   XJI 27 
XJI CL  CL2 CL 0 0 N N N -25.925 -16.814 -4.354 4.781  -3.711 1.205  CL  XJI 28 
XJI F   F2  F  0 1 N N N -21.954 -16.996 -1.297 5.078  1.266  0.278  F   XJI 29 
XJI H1  H1  H  0 1 N N N -23.118 -17.392 3.980  2.661  4.052  -2.736 H1  XJI 30 
XJI H2  H2  H  0 1 N N N -27.042 -17.595 -1.889 2.391  -3.162 -0.240 H2  XJI 31 
XJI H3  H3  H  0 1 N N N -20.507 -20.440 1.821  -1.246 2.592  -0.761 H3  XJI 32 
XJI H4  H4  H  0 1 N N N -26.010 -18.026 0.299  1.496  -1.076 -1.186 H4  XJI 33 
XJI H5  H5  H  0 1 N N N -23.216 -16.604 -3.508 5.820  -1.062 1.193  H5  XJI 34 
XJI H6  H6  H  0 1 N N N -17.147 -19.391 1.080  -2.762 5.173  2.854  H6  XJI 35 
XJI H7  H7  H  0 1 N N N -17.626 -20.691 2.119  -4.138 4.549  2.120  H7  XJI 36 
XJI H8  H8  H  0 1 N N N -21.547 -19.236 3.253  0.359  3.744  -1.715 H8  XJI 37 
XJI H9  H9  H  0 1 N N N -18.612 -22.960 -0.093 -3.970 1.972  1.548  H9  XJI 38 
XJI H10 H10 H  0 1 N N N -18.851 -22.355 1.581  -3.493 2.841  0.069  H10 XJI 39 
XJI H11 H11 H  0 1 N N N -20.532 -21.672 -0.871 -1.685 0.920  1.600  H11 XJI 40 
XJI H12 H12 H  0 1 N N N -20.758 -24.064 -1.309 -2.783 1.157  -1.940 H12 XJI 41 
XJI H13 H13 H  0 1 N N N -21.795 -26.213 -0.683 -3.922 -0.680 -3.117 H13 XJI 42 
XJI H14 H14 H  0 1 N N N -21.873 -22.403 2.460  -2.983 -1.047 1.706  H14 XJI 43 
# 
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 
XJI CL  C7  SING N N 1  
XJI C7  C6  DOUB Y N 2  
XJI C7  C8  SING Y N 3  
XJI C6  C5  SING Y N 4  
XJI C8  C9  DOUB Y N 5  
XJI C5  F   SING N N 6  
XJI C5  C4  DOUB Y N 7  
XJI O1  C18 DOUB N N 8  
XJI O   C   DOUB N N 9  
XJI C9  C4  SING Y N 10 
XJI C4  C3  SING N N 11 
XJI C16 C15 DOUB Y N 12 
XJI C16 C11 SING Y N 13 
XJI C15 C14 SING Y N 14 
XJI C18 C17 SING N N 15 
XJI C18 N3  SING N N 16 
XJI C10 C17 SING N N 17 
XJI C10 C11 SING N N 18 
XJI C10 N2  SING N N 19 
XJI C   N2  SING N N 20 
XJI C   C1  SING N N 21 
XJI C11 C12 DOUB Y N 22 
XJI C3  C1  SING Y N 23 
XJI C3  N1  DOUB Y N 24 
XJI C14 F1  SING N N 25 
XJI C14 C13 DOUB Y N 26 
XJI C1  C2  DOUB Y N 27 
XJI C12 C13 SING Y N 28 
XJI N1  N   SING Y N 29 
XJI C13 CL1 SING N N 30 
XJI C2  N   SING Y N 31 
XJI C8  H2  SING N N 32 
XJI N2  H3  SING N N 33 
XJI C9  H4  SING N N 34 
XJI C6  H5  SING N N 35 
XJI N3  H6  SING N N 36 
XJI N3  H7  SING N N 37 
XJI C2  H8  SING N N 38 
XJI C17 H9  SING N N 39 
XJI C17 H10 SING N N 40 
XJI C10 H11 SING N N 41 
XJI C16 H12 SING N N 42 
XJI C15 H13 SING N N 43 
XJI C12 H14 SING N N 44 
XJI N   H1  SING N N 45 
# 
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 
XJI SMILES           ACDLabs              12.01 "Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccc(Cl)cc1F"                                                                                                                   
XJI InChI            InChI                1.06  "InChI=1S/C19H14Cl2F2N4O2/c20-10-2-3-11(15(23)6-10)18-12(8-25-27-18)19(29)26-16(7-17(24)28)9-1-4-14(22)13(21)5-9/h1-6,8,16H,7H2,(H2,24,28)(H,25,27)(H,26,29)/t16-/m0/s1" 
XJI InChIKey         InChI                1.06  IPDMIUDPUBUHSU-INIZCTEOSA-N                                                                                                                                              
XJI SMILES_CANONICAL CACTVS               3.385 "NC(=O)C[C@H](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3"                                                                                                             
XJI SMILES           CACTVS               3.385 "NC(=O)C[CH](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3"                                                                                                              
XJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]nc2c3ccc(cc3F)Cl)Cl)F"                                                                                                             
XJI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]nc2c3ccc(cc3F)Cl)Cl)F"                                                                                                                 
# 
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 
XJI "SYSTEMATIC NAME" ACDLabs              12.01 "(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide"                               
XJI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-3-(4-chloranyl-2-fluoranyl-phenyl)-1~{H}-pyrazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XJI "Create component" 2022-11-23 RCSB 
XJI "Initial release"  2023-03-01 RCSB 
# 
