data_XNX
# 
_chem_comp.id                                    XNX 
_chem_comp.name                                  "4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H11 Cl2 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-30 
_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                        429.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XNX 
_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        8FB2 
_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 
XNX N1  N1  N  0 1 Y N N 25.955 -57.477 5.700  -0.356 -0.049 0.055  N1  XNX 1  
XNX C4  C1  C  0 1 Y N N 26.550 -55.464 6.606  0.543  2.008  0.114  C4  XNX 2  
XNX C5  C2  C  0 1 Y N N 26.977 -54.195 6.983  1.364  3.139  0.147  C5  XNX 3  
XNX C6  C3  C  0 1 Y N N 26.654 -53.602 8.184  0.794  4.394  0.184  C6  XNX 4  
XNX C7  C4  C  0 1 Y N N 26.630 -56.359 5.495  0.803  0.563  0.072  C7  XNX 5  
XNX C8  C5  C  0 1 N N N 24.579 -58.354 7.478  -2.708 0.600  0.076  C8  XNX 6  
XNX C10 C6  C  0 1 Y N N 23.361 -59.478 5.546  -3.443 -1.571 1.051  C10 XNX 7  
XNX C13 C7  C  0 1 Y N N 24.321 -61.973 6.271  -3.711 -2.665 -1.487 C13 XNX 8  
XNX C15 C8  C  0 1 Y N N 27.309 -56.189 4.178  2.134  -0.085 0.052  C15 XNX 9  
XNX C17 C9  C  0 1 Y N N 29.236 -55.509 2.896  4.431  -0.084 -0.648 C17 XNX 10 
XNX C20 C10 C  0 1 Y N N 26.674 -56.570 2.992  2.328  -1.301 0.710  C20 XNX 11 
XNX C21 C11 C  0 1 N N N 29.296 -55.659 0.406  5.954  -1.945 -0.004 C21 XNX 12 
XNX C1  C12 C  0 1 Y N N 25.860 -54.301 9.078  -0.586 4.539  0.190  C1  XNX 13 
XNX C2  C13 C  0 1 Y N N 25.404 -55.568 8.768  -1.408 3.433  0.158  C2  XNX 14 
XNX C3  C14 C  0 1 Y N N 25.741 -56.139 7.542  -0.854 2.158  0.120  C3  XNX 15 
XNX F1  F1  F  0 1 N N N 27.717 -53.482 6.107  2.708  3.003  0.143  F1  XNX 16 
XNX N2  N2  N  0 1 Y N N 25.396 -57.352 6.952  -1.392 0.890  0.083  N2  XNX 17 
XNX O1  O1  O  0 1 N N N 24.082 -58.212 8.579  -3.527 1.490  0.196  O1  XNX 18 
XNX C9  C15 C  0 1 Y N N 24.215 -59.569 6.650  -3.155 -0.798 -0.077 C9  XNX 19 
XNX C11 C16 C  0 1 Y N N 22.977 -60.600 4.827  -3.861 -2.879 0.900  C11 XNX 20 
XNX C12 C17 C  0 1 Y N N 23.464 -61.844 5.191  -3.995 -3.424 -0.365 C12 XNX 21 
XNX C14 C18 C  0 1 Y N N 24.677 -60.844 6.996  -3.293 -1.357 -1.352 C14 XNX 22 
XNX CL1 CL1 CL 0 0 N N N 25.658 -61.051 8.409  -2.937 -0.407 -2.761 CL1 XNX 23 
XNX CL2 CL2 CL 0 0 N N N 22.792 -57.933 5.003  -3.269 -0.892 2.639  CL2 XNX 24 
XNX C16 C19 C  0 1 Y N N 28.600 -55.668 4.113  3.194  0.517  -0.629 C16 XNX 25 
XNX C18 C20 C  0 1 Y N N 28.598 -55.871 1.706  4.628  -1.299 0.015  C18 XNX 26 
XNX C19 C21 C  0 1 Y N N 27.314 -56.423 1.773  3.565  -1.904 0.692  C19 XNX 27 
XNX O2  O2  O  0 1 N N N 30.469 -55.299 0.383  6.978  -1.361 -0.656 O2  XNX 28 
XNX O3  O3  O  0 1 N N N 28.614 -55.936 -0.669 6.123  -3.003 0.569  O3  XNX 29 
XNX H1  H1  H  0 1 N N N 27.013 -52.612 8.424  1.426  5.270  0.209  H1  XNX 30 
XNX H2  H2  H  0 1 N N N 24.709 -62.943 6.547  -3.818 -3.098 -2.470 H2  XNX 31 
XNX H3  H3  H  0 1 N N N 30.236 -55.101 2.864  5.251  0.382  -1.175 H3  XNX 32 
XNX H4  H4  H  0 1 N N N 25.676 -56.982 3.027  1.507  -1.769 1.233  H4  XNX 33 
XNX H5  H5  H  0 1 N N N 25.595 -53.853 10.024 -1.020 5.527  0.220  H5  XNX 34 
XNX H6  H6  H  0 1 N N N 24.791 -56.112 9.471  -2.480 3.557  0.163  H6  XNX 35 
XNX H7  H7  H  0 1 N N N 22.303 -60.504 3.989  -4.084 -3.477 1.771  H7  XNX 36 
XNX H8  H8  H  0 1 N N N 23.174 -62.719 4.629  -4.322 -4.447 -0.477 H8  XNX 37 
XNX H9  H9  H  0 1 N N N 29.109 -55.386 5.023  3.042  1.456  -1.142 H9  XNX 38 
XNX H10 H10 H  0 1 N N N 26.818 -56.737 0.866  3.716  -2.843 1.206  H10 XNX 39 
XNX H11 H11 H  0 1 N N N 30.772 -55.262 -0.517 7.828  -1.822 -0.641 H11 XNX 40 
# 
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 
XNX O3  C21 DOUB N N 1  
XNX O2  C21 SING N N 2  
XNX C21 C18 SING N N 3  
XNX C18 C19 DOUB Y N 4  
XNX C18 C17 SING Y N 5  
XNX C19 C20 SING Y N 6  
XNX C17 C16 DOUB Y N 7  
XNX C20 C15 DOUB Y N 8  
XNX C16 C15 SING Y N 9  
XNX C15 C7  SING N N 10 
XNX C11 C12 DOUB Y N 11 
XNX C11 C10 SING Y N 12 
XNX CL2 C10 SING N N 13 
XNX C12 C13 SING Y N 14 
XNX C7  N1  DOUB Y N 15 
XNX C7  C4  SING Y N 16 
XNX C10 C9  DOUB Y N 17 
XNX N1  N2  SING Y N 18 
XNX F1  C5  SING N N 19 
XNX C13 C14 DOUB Y N 20 
XNX C4  C5  DOUB Y N 21 
XNX C4  C3  SING Y N 22 
XNX C9  C14 SING Y N 23 
XNX C9  C8  SING N N 24 
XNX N2  C8  SING N N 25 
XNX N2  C3  SING Y N 26 
XNX C5  C6  SING Y N 27 
XNX C14 CL1 SING N N 28 
XNX C8  O1  DOUB N N 29 
XNX C3  C2  DOUB Y N 30 
XNX C6  C1  DOUB Y N 31 
XNX C2  C1  SING Y N 32 
XNX C6  H1  SING N N 33 
XNX C13 H2  SING N N 34 
XNX C17 H3  SING N N 35 
XNX C20 H4  SING N N 36 
XNX C1  H5  SING N N 37 
XNX C2  H6  SING N N 38 
XNX C11 H7  SING N N 39 
XNX C12 H8  SING N N 40 
XNX C16 H9  SING N N 41 
XNX C19 H10 SING N N 42 
XNX O2  H11 SING N N 43 
# 
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 
XNX SMILES           ACDLabs              12.01 "O=C(O)c1ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cccc1Cl"                                                                               
XNX InChI            InChI                1.06  "InChI=1S/C21H11Cl2FN2O3/c22-13-3-1-4-14(23)17(13)20(27)26-16-6-2-5-15(24)18(16)19(25-26)11-7-9-12(10-8-11)21(28)29/h1-10H,(H,28,29)" 
XNX InChIKey         InChI                1.06  NEZILFWWNWEUMD-UHFFFAOYSA-N                                                                                                           
XNX SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3Cl)c4cccc(F)c24"                                                                               
XNX SMILES           CACTVS               3.385 "OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3Cl)c4cccc(F)c24"                                                                               
XNX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)O"                                                                             
XNX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c4ccc(cc4)C(=O)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 
XNX "SYSTEMATIC NAME" ACDLabs              12.01 "4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid"              
XNX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-4-fluoranyl-indazol-3-yl]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XNX "Create component" 2022-11-30 RCSB 
XNX "Initial release"  2023-03-01 RCSB 
# 
