data_W49
# 
_chem_comp.id                                    W49 
_chem_comp.name                                  "5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H15 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-26 
_chem_comp.pdbx_modified_date                    2023-06-30 
_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                        374.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W49 
_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        8OUU 
_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 
W49 C1  C1  C 0 1 N N S -15.354 1.229  -38.742 3.560  0.576  0.589  C1  W49 1  
W49 C2  C2  C 0 1 N N N -14.394 3.172  -37.485 1.126  0.725  0.429  C2  W49 2  
W49 C3  C3  C 0 1 N N N -14.080 4.501  -37.329 -0.002 1.211  -0.162 C3  W49 3  
W49 C7  C4  C 0 1 Y N N -12.370 4.211  -35.554 -1.835 1.379  1.512  C7  W49 4  
W49 C8  C5  C 0 1 Y N N -11.795 4.613  -34.370 -3.093 1.026  1.984  C8  W49 5  
W49 C9  C6  C 0 1 Y N N -12.205 5.711  -33.649 -3.870 0.121  1.294  C9  W49 6  
W49 C10 C7  C 0 1 Y N N -13.277 6.459  -34.151 -3.394 -0.449 0.110  C10 W49 7  
W49 C11 C8  C 0 1 Y N N -13.987 7.639  -33.717 -3.946 -1.417 -0.845 C11 W49 8  
W49 C12 C9  C 0 1 Y N N -13.889 6.073  -35.363 -2.124 -0.097 -0.375 C12 W49 9  
W49 C13 C10 C 0 1 N N N -13.825 8.434  -32.609 -5.226 -2.054 -0.761 C13 W49 10 
W49 C14 C11 C 0 1 N N N -13.743 9.153  -31.693 -6.275 -2.576 -0.691 C14 W49 11 
W49 C15 C12 C 0 1 Y N N -16.823 1.040  -38.357 3.604  -0.922 0.428  C15 W49 12 
W49 C16 C13 C 0 1 Y N N -17.516 -0.130 -38.644 3.099  -1.509 -0.717 C16 W49 13 
W49 C19 C14 C 0 1 Y N N -18.843 1.915  -37.337 4.195  -3.082 1.275  C19 W49 14 
W49 C20 C15 C 0 1 Y N N -17.505 2.060  -37.696 4.155  -1.708 1.422  C20 W49 15 
W49 F   F1  F 0 1 N N N -10.762 3.875  -33.893 -3.557 1.574  3.128  F   W49 16 
W49 N3  N1  N 0 1 Y N N -14.882 6.959  -35.606 -1.928 -0.802 -1.535 N3  W49 17 
W49 N2  N2  N 0 1 Y N N -14.958 7.907  -34.631 -3.053 -1.593 -1.791 N2  W49 18 
W49 C6  C16 C 0 1 Y N N -13.428 4.957  -36.074 -1.345 0.830  0.335  C6  W49 19 
W49 C4  C17 C 0 1 N N N -14.437 5.422  -38.408 0.147  2.123  -1.305 C4  W49 20 
W49 O   O1  O 0 1 N N N -14.229 6.635  -38.415 -0.832 2.582  -1.864 O   W49 21 
W49 N1  N3  N 0 1 N N N -15.041 4.822  -39.500 1.390  2.441  -1.721 N1  W49 22 
W49 C5  C18 C 0 1 N N N -15.355 3.489  -39.662 2.467  1.930  -1.098 C5  W49 23 
W49 O1  O2  O 0 1 N N N -15.901 3.071  -40.674 3.576  2.232  -1.492 O1  W49 24 
W49 N   N4  N 0 1 N N N -14.995 2.667  -38.616 2.350  1.100  -0.049 N   W49 25 
W49 C   C19 C 0 1 N N N -14.402 0.337  -37.947 3.546  0.928  2.078  C   W49 26 
W49 C18 C20 C 0 1 Y N N -19.515 0.750  -37.633 3.685  -3.670 0.132  C18 W49 27 
W49 C17 C21 C 0 1 Y N N -18.854 -0.271 -38.286 3.139  -2.883 -0.865 C17 W49 28 
W49 H1  H1  H 0 1 N N N -15.256 0.950  -39.801 4.439  1.018  0.119  H1  W49 29 
W49 H2  H2  H 0 1 N N N -14.158 2.491  -36.681 1.053  0.053  1.271  H2  W49 30 
W49 H3  H3  H 0 1 N N N -12.009 3.334  -36.071 -1.236 2.090  2.062  H3  W49 31 
W49 H4  H4  H 0 1 N N N -11.716 5.987  -32.726 -4.847 -0.148 1.669  H4  W49 32 
W49 H5  H5  H 0 1 N N N -13.669 9.806  -30.861 -7.214 -3.043 -0.629 H5  W49 33 
W49 H6  H6  H 0 1 N N N -17.011 -0.939 -39.151 2.673  -0.894 -1.496 H6  W49 34 
W49 H7  H7  H 0 1 N N N -19.354 2.717  -36.826 4.626  -3.696 2.052  H7  W49 35 
W49 H8  H8  H 0 1 N N N -16.988 2.978  -37.458 4.554  -1.249 2.315  H8  W49 36 
W49 H9  H9  H 0 1 N N N -15.485 6.922  -36.403 -1.134 -0.759 -2.091 H9  W49 37 
W49 H10 H10 H 0 1 N N N -15.277 5.426  -40.261 1.508  3.042  -2.474 H10 W49 38 
W49 H11 H11 H 0 1 N N N -14.700 -0.715 -38.065 4.446  0.538  2.552  H11 W49 39 
W49 H12 H12 H 0 1 N N N -13.376 0.472  -38.320 3.514  2.011  2.194  H12 W49 40 
W49 H13 H13 H 0 1 N N N -14.444 0.612  -36.883 2.667  0.486  2.547  H13 W49 41 
W49 H14 H14 H 0 1 N N N -20.553 0.636  -37.356 3.718  -4.743 0.016  H14 W49 42 
W49 H15 H15 H 0 1 N N N -19.378 -1.185 -38.521 2.744  -3.342 -1.760 H15 W49 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 
W49 O1  C5  DOUB N N 1  
W49 C5  N1  SING N N 2  
W49 C5  N   SING N N 3  
W49 N1  C4  SING N N 4  
W49 C1  N   SING N N 5  
W49 C1  C15 SING N N 6  
W49 C1  C   SING N N 7  
W49 C16 C15 DOUB Y N 8  
W49 C16 C17 SING Y N 9  
W49 N   C2  SING N N 10 
W49 O   C4  DOUB N N 11 
W49 C4  C3  SING N N 12 
W49 C15 C20 SING Y N 13 
W49 C17 C18 DOUB Y N 14 
W49 C20 C19 DOUB Y N 15 
W49 C18 C19 SING Y N 16 
W49 C2  C3  DOUB N N 17 
W49 C3  C6  SING N N 18 
W49 C6  C7  DOUB Y N 19 
W49 C6  C12 SING Y N 20 
W49 N3  C12 SING Y N 21 
W49 N3  N2  SING Y N 22 
W49 C7  C8  SING Y N 23 
W49 C12 C10 DOUB Y N 24 
W49 N2  C11 DOUB Y N 25 
W49 C8  F   SING N N 26 
W49 C8  C9  DOUB Y N 27 
W49 C10 C11 SING Y N 28 
W49 C10 C9  SING Y N 29 
W49 C11 C13 SING N N 30 
W49 C13 C14 TRIP N N 31 
W49 C1  H1  SING N N 32 
W49 C2  H2  SING N N 33 
W49 C7  H3  SING N N 34 
W49 C9  H4  SING N N 35 
W49 C14 H5  SING N N 36 
W49 C16 H6  SING N N 37 
W49 C19 H7  SING N N 38 
W49 C20 H8  SING N N 39 
W49 N3  H9  SING N N 40 
W49 N1  H10 SING N N 41 
W49 C   H11 SING N N 42 
W49 C   H12 SING N N 43 
W49 C   H13 SING N N 44 
W49 C18 H14 SING N N 45 
W49 C17 H15 SING N N 46 
# 
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 
W49 InChI            InChI                1.06  "InChI=1S/C21H15FN4O2/c1-3-18-16-10-14(22)9-15(19(16)25-24-18)17-11-26(21(28)23-20(17)27)12(2)13-7-5-4-6-8-13/h1,4-12H,2H3,(H,24,25)(H,23,27,28)/t12-/m0/s1" 
W49 InChIKey         InChI                1.06  XZWWEKACMFDCHL-LBPRGKRZSA-N                                                                                                                                  
W49 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c4ccccc4"                                                                                                  
W49 SMILES           CACTVS               3.385 "C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c4ccccc4"                                                                                                   
W49 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(cc4c3[nH]nc4C#C)F"                                                                                                   
W49 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(cc4c3[nH]nc4C#C)F"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           W49 
_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        "5-(3-ethynyl-5-fluoranyl-1~{H}-indazol-7-yl)-1-[(1~{S})-1-phenylethyl]pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W49 "Create component" 2023-04-26 PDBE 
W49 "Initial release"  2023-07-05 RCSB 
# 
