data_WHQ
# 
_chem_comp.id                                    WHQ 
_chem_comp.name                                  "(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 Cl F N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-09 
_chem_comp.pdbx_modified_date                    2023-09-15 
_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                        444.910 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WHQ 
_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        8EFJ 
_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 
WHQ C13 C1  C  0 1 Y N N -22.523 2.986  -23.222 5.884  2.003  1.162  C13 WHQ 1  
WHQ C15 C2  C  0 1 Y N N -17.560 -3.505 -28.165 -4.060 1.128  -0.014 C15 WHQ 2  
WHQ C17 C3  C  0 1 Y N N -16.241 -3.445 -26.163 -3.141 -0.797 -0.859 C17 WHQ 3  
WHQ C21 C4  C  0 1 N N N -16.597 -2.011 -19.994 0.484  -4.875 1.087  C21 WHQ 4  
WHQ O01 O1  O  0 1 N N N -17.038 -7.008 -28.980 -6.715 1.959  0.675  O01 WHQ 5  
WHQ C11 C5  C  0 1 Y N N -21.029 4.697  -22.274 6.273  1.089  -1.019 C11 WHQ 6  
WHQ C12 C6  C  0 1 Y N N -22.345 4.256  -22.902 6.591  1.997  -0.026 C12 WHQ 7  
WHQ C16 C7  C  0 1 Y N N -16.973 -4.817 -28.160 -5.200 0.384  -0.125 C16 WHQ 8  
WHQ C19 C8  C  0 1 N N N -18.148 -6.398 -31.497 -8.946 0.460  0.443  C19 WHQ 9  
WHQ CL1 CL1 CL 0 0 N N N -18.519 4.277  -21.332 4.850  -0.957 -2.075 CL1 WHQ 10 
WHQ C1  C9  C  0 1 Y N N -17.118 -2.747 -27.015 -2.928 0.456  -0.426 C1  WHQ 11 
WHQ C10 C10 C  0 1 Y N N -20.073 3.805  -22.065 5.247  0.183  -0.827 C10 WHQ 12 
WHQ C14 C11 C  0 1 Y N N -21.422 1.960  -22.969 4.856  1.100  1.362  C14 WHQ 13 
WHQ C18 C12 C  0 1 N N N -17.257 -5.863 -29.215 -6.547 0.836  0.236  C18 WHQ 14 
WHQ C2  C13 C  0 1 Y N N -17.972 -1.013 -25.387 -0.470 0.386  -0.120 C2  WHQ 15 
WHQ C20 C14 C  0 1 N N N -18.172 -1.300 -21.599 1.479  -2.721 0.749  C20 WHQ 16 
WHQ C3  C15 C  0 1 Y N N -18.454 0.303  -25.628 0.552  1.351  -0.205 C3  WHQ 17 
WHQ C4  C16 C  0 1 Y N N -18.397 0.455  -27.058 -0.069 2.580  -0.532 C4  WHQ 18 
WHQ C5  C17 C  0 1 Y N N -17.892 -1.516 -24.107 -0.153 -0.933 0.191  C5  WHQ 19 
WHQ C6  C18 C  0 1 Y N N -18.285 -0.741 -23.012 1.146  -1.290 0.412  C6  WHQ 20 
WHQ C7  C19 C  0 1 Y N N -18.759 0.567  -23.252 2.169  -0.344 0.331  C7  WHQ 21 
WHQ C8  C20 C  0 1 Y N N -18.844 1.079  -24.561 1.881  0.971  0.024  C8  WHQ 22 
WHQ C9  C21 C  0 1 Y N N -20.276 2.350  -22.424 4.534  0.185  0.365  C9  WHQ 23 
WHQ F1  F1  F  0 1 N N N -21.643 0.652  -23.310 4.166  1.107  2.523  F1  WHQ 24 
WHQ N1  N1  N  0 1 Y N N -17.596 -1.415 -26.768 -1.649 1.039  -0.395 N1  WHQ 25 
WHQ N2  N2  N  0 1 Y N N -17.964 -0.575 -27.696 -1.352 2.386  -0.637 N2  WHQ 26 
WHQ N3  N3  N  0 1 N N N -19.190 1.414  -22.167 3.494  -0.730 0.562  N3  WHQ 27 
WHQ N4  N4  N  0 1 N N N -17.860 -5.429 -30.454 -7.599 0.008  0.082  N4  WHQ 28 
WHQ O1  O2  O  0 1 N N N -16.815 -1.342 -21.209 0.279  -3.496 0.776  O1  WHQ 29 
WHQ S1  S1  S  0 1 Y N N -15.956 -5.049 -26.751 -4.796 -1.201 -0.769 S1  WHQ 30 
WHQ H7  H1  H  0 1 N N N -23.456 2.672  -23.666 6.138  2.711  1.937  H7  WHQ 31 
WHQ H8  H2  H  0 1 N N N -18.237 -3.137 -28.922 -4.046 2.143  0.355  H8  WHQ 32 
WHQ H9  H3  H  0 1 N N N -15.805 -3.035 -25.264 -2.368 -1.461 -1.216 H9  WHQ 33 
WHQ H21 H4  H  0 1 N N N -15.523 -2.003 -19.758 -0.474 -5.394 1.087  H21 WHQ 34 
WHQ H17 H5  H  0 1 N N N -17.153 -1.504 -19.192 1.140  -5.323 0.340  H17 WHQ 35 
WHQ H16 H6  H  0 1 N N N -16.945 -3.051 -20.081 0.944  -4.961 2.072  H16 WHQ 36 
WHQ H5  H7  H  0 1 N N N -20.877 5.731  -22.001 6.828  1.088  -1.946 H5  WHQ 37 
WHQ H6  H8  H  0 1 N N N -23.128 4.977  -23.085 7.393  2.704  -0.179 H6  WHQ 38 
WHQ H12 H9  H  0 1 N N N -18.602 -5.886 -32.358 -9.661 -0.340 0.250  H12 WHQ 39 
WHQ H13 H10 H  0 1 N N N -17.214 -6.887 -31.811 -8.970 0.722  1.500  H13 WHQ 40 
WHQ H11 H11 H  0 1 N N N -18.846 -7.155 -31.111 -9.208 1.333  -0.154 H11 WHQ 41 
WHQ H15 H12 H  0 1 N N N -18.732 -0.655 -20.905 2.155  -3.124 -0.005 H15 WHQ 42 
WHQ H14 H13 H  0 1 N N N -18.591 -2.317 -21.574 1.960  -2.762 1.727  H14 WHQ 43 
WHQ H1  H14 H  0 1 N N N -18.695 1.365  -27.558 0.438  3.524  -0.671 H1  WHQ 44 
WHQ H2  H15 H  0 1 N N N -17.522 -2.518 -23.948 -0.935 -1.675 0.258  H2  WHQ 45 
WHQ H3  H16 H  0 1 N N N -19.215 2.080  -24.727 2.674  1.701  -0.038 H3  WHQ 46 
WHQ H4  H17 H  0 1 N N N -18.757 1.360  -21.267 3.692  -1.632 0.859  H4  WHQ 47 
WHQ H10 H18 H  0 1 N N N -18.079 -4.463 -30.593 -7.465 -0.887 -0.268 H10 WHQ 48 
# 
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 
WHQ C19 N4  SING N N 1  
WHQ N4  C18 SING N N 2  
WHQ C18 O01 DOUB N N 3  
WHQ C18 C16 SING N N 4  
WHQ C15 C16 DOUB Y N 5  
WHQ C15 C1  SING Y N 6  
WHQ C16 S1  SING Y N 7  
WHQ N2  C4  DOUB Y N 8  
WHQ N2  N1  SING Y N 9  
WHQ C4  C3  SING Y N 10 
WHQ C1  N1  SING N N 11 
WHQ C1  C17 DOUB Y N 12 
WHQ N1  C2  SING Y N 13 
WHQ S1  C17 SING Y N 14 
WHQ C3  C2  DOUB Y N 15 
WHQ C3  C8  SING Y N 16 
WHQ C2  C5  SING Y N 17 
WHQ C8  C7  DOUB Y N 18 
WHQ C5  C6  DOUB Y N 19 
WHQ F1  C14 SING N N 20 
WHQ C7  C6  SING Y N 21 
WHQ C7  N3  SING N N 22 
WHQ C13 C14 DOUB Y N 23 
WHQ C13 C12 SING Y N 24 
WHQ C6  C20 SING N N 25 
WHQ C14 C9  SING Y N 26 
WHQ C12 C11 DOUB Y N 27 
WHQ C9  N3  SING N N 28 
WHQ C9  C10 DOUB Y N 29 
WHQ C11 C10 SING Y N 30 
WHQ C10 CL1 SING N N 31 
WHQ C20 O1  SING N N 32 
WHQ O1  C21 SING N N 33 
WHQ C13 H7  SING N N 34 
WHQ C15 H8  SING N N 35 
WHQ C17 H9  SING N N 36 
WHQ C21 H21 SING N N 37 
WHQ C21 H17 SING N N 38 
WHQ C21 H16 SING N N 39 
WHQ C11 H5  SING N N 40 
WHQ C12 H6  SING N N 41 
WHQ C19 H12 SING N N 42 
WHQ C19 H13 SING N N 43 
WHQ C19 H11 SING N N 44 
WHQ C20 H15 SING N N 45 
WHQ C20 H14 SING N N 46 
WHQ C4  H1  SING N N 47 
WHQ C5  H2  SING N N 48 
WHQ C8  H3  SING N N 49 
WHQ N3  H4  SING N N 50 
WHQ N4  H10 SING N N 51 
# 
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 
WHQ SMILES           ACDLabs              12.01 "Fc1cccc(Cl)c1Nc1cc2cnn(c3cc(sc3)C(=O)NC)c2cc1COC"                                                                                                       
WHQ InChI            InChI                1.06  "InChI=1S/C21H18ClFN4O2S/c1-24-21(28)19-8-14(11-30-19)27-18-7-13(10-29-2)17(6-12(18)9-25-27)26-20-15(22)4-3-5-16(20)23/h3-9,11,26H,10H2,1-2H3,(H,24,28)" 
WHQ InChIKey         InChI                1.06  XALTXWZZGJPUEJ-UHFFFAOYSA-N                                                                                                                              
WHQ SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc23"                                                                                                     
WHQ SMILES           CACTVS               3.385 "CNC(=O)c1scc(c1)n2ncc3cc(Nc4c(F)cccc4Cl)c(COC)cc23"                                                                                                     
WHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)COC"                                                                                                     
WHQ SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cc(cs1)n2c3cc(c(cc3cn2)Nc4c(cccc4Cl)F)COC"                                                                                                     
# 
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 
WHQ "SYSTEMATIC NAME" ACDLabs              12.01 "(4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide"         
WHQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[5-[(2-chloranyl-6-fluoranyl-phenyl)amino]-6-(methoxymethyl)indazol-1-yl]-~{N}-methyl-thiophene-2-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 
WHQ "Create component" 2022-09-09 RCSB 
WHQ "Initial release"  2023-09-20 RCSB 
# 
