data_W3W
# 
_chem_comp.id                                    W3W 
_chem_comp.name                                  "5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-[3-(1H-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 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                     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                        394.374 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W3W 
_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        8OV7 
_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 
W3W C1  C1  C 0 1 N N S 32.700 7.050  12.780 1.295  -2.647 -0.868 C1  W3W 1  
W3W C2  C2  C 0 1 Y N N 33.143 6.264  14.009 2.209  -1.493 -1.188 C2  W3W 2  
W3W C3  C3  C 0 1 Y N N 33.646 4.975  13.923 2.798  -1.403 -2.436 C3  W3W 3  
W3W C7  C4  C 0 1 Y N N 33.026 6.854  15.268 2.453  -0.524 -0.236 C7  W3W 4  
W3W C8  C5  C 0 1 Y N N 33.275 6.820  17.745 3.565  1.587  0.482  C8  W3W 5  
W3W C9  C6  C 0 1 Y N N 33.579 6.325  18.987 3.065  1.638  1.746  C9  W3W 6  
W3W C10 C7  C 0 1 Y N N 32.845 8.300  19.310 4.333  3.369  1.504  C10 W3W 7  
W3W C11 C8  C 0 1 N N N 32.487 9.441  13.388 -0.649 -1.244 -0.397 C11 W3W 8  
W3W C12 C9  C 0 1 N N N 31.828 10.535 13.811 -1.639 -0.820 0.439  C12 W3W 9  
W3W C13 C10 C 0 1 N N N 30.405 10.404 14.134 -1.713 -1.405 1.784  C13 W3W 10 
W3W C14 C11 C 0 1 N N N 30.569 8.008  13.514 0.146  -2.722 1.265  C14 W3W 11 
W3W C15 C12 C 0 1 Y N N 32.555 11.824 13.953 -2.615 0.207  0.001  C15 W3W 12 
W3W C16 C13 C 0 1 Y N N 33.418 12.244 12.943 -2.187 1.502  -0.285 C16 W3W 13 
W3W C19 C14 C 0 1 Y N N 33.114 13.772 15.193 -4.870 0.838  -0.539 C19 W3W 14 
W3W C20 C15 C 0 1 Y N N 32.409 12.598 15.103 -3.963 -0.122 -0.130 C20 W3W 15 
W3W N   N1  N 0 1 Y N N 33.309 7.251  19.961 3.554  2.734  2.338  N   W3W 16 
W3W C   C16 C 0 1 N N N 33.803 7.450  11.802 0.674  -3.179 -2.162 C   W3W 17 
W3W O   O1  O 0 1 N N N 29.678 11.311 14.537 -2.580 -1.057 2.565  O   W3W 18 
W3W N1  N2  N 0 1 Y N N 32.806 8.094  17.979 4.372  2.693  0.336  N1  W3W 19 
W3W O1  O2  O 0 1 N N N 30.030 6.918  13.389 0.956  -3.562 1.606  O1  W3W 20 
W3W N2  N3  N 0 1 N N N 31.902 8.215  13.218 0.233  -2.194 0.033  N2  W3W 21 
W3W N3  N4  N 0 1 N N N 29.891 9.123  13.953 -0.802 -2.335 2.137  N3  W3W 22 
W3W C4  C17 C 0 1 Y N N 34.028 4.291  15.067 3.639  -0.346 -2.738 C4  W3W 23 
W3W C5  C18 C 0 1 Y N N 33.907 4.886  16.311 3.895  0.626  -1.793 C5  W3W 24 
W3W C6  C19 C 0 1 Y N N 33.405 6.176  16.424 3.299  0.545  -0.534 C6  W3W 25 
W3W C17 C20 C 0 1 Y N N 34.091 13.431 13.110 -3.101 2.455  -0.693 C17 W3W 26 
W3W C18 C21 C 0 1 Y N N 33.966 14.227 14.219 -4.441 2.125  -0.817 C18 W3W 27 
W3W F   F1  F 0 1 N N N 32.962 14.530 16.310 -6.177 0.521  -0.667 F   W3W 28 
W3W F1  F2  F 0 1 N N N 34.925 13.843 12.118 -2.687 3.711  -0.971 F1  W3W 29 
W3W H1  H1  H 0 1 N N N 32.019 6.391  12.222 1.867  -3.441 -0.387 H1  W3W 30 
W3W H2  H2  H 0 1 N N N 33.741 4.500  12.958 2.601  -2.162 -3.179 H2  W3W 31 
W3W H3  H3  H 0 1 N N N 32.633 7.857  15.348 1.989  -0.592 0.737  H3  W3W 32 
W3W H4  H4  H 0 1 N N N 33.977 5.339  19.173 2.393  0.921  2.193  H4  W3W 33 
W3W H5  H5  H 0 1 N N N 32.533 9.217  19.788 4.862  4.287  1.715  H5  W3W 34 
W3W H6  H6  H 0 1 N N N 33.540 9.536  13.169 -0.565 -0.835 -1.393 H6  W3W 35 
W3W H7  H7  H 0 1 N N N 33.555 11.651 12.051 -1.143 1.760  -0.189 H7  W3W 36 
W3W H8  H8  H 0 1 N N N 31.757 12.282 15.904 -4.299 -1.125 0.086  H8  W3W 37 
W3W H10 H10 H 0 1 N N N 34.370 6.556  11.503 0.103  -2.385 -2.644 H10 W3W 38 
W3W H11 H11 H 0 1 N N N 33.353 7.914  10.912 1.465  -3.516 -2.832 H11 W3W 39 
W3W H12 H12 H 0 1 N N N 34.480 8.169  12.287 0.013  -4.014 -1.931 H12 W3W 40 
W3W H13 H13 H 0 1 N N N 32.494 8.746  17.288 4.873  2.940  -0.457 H13 W3W 41 
W3W H14 H14 H 0 1 N N N 28.922 8.999  14.165 -0.837 -2.736 3.020  H14 W3W 42 
W3W H15 H15 H 0 1 N N N 34.422 3.289  14.987 4.096  -0.283 -3.714 H15 W3W 43 
W3W H16 H16 H 0 1 N N N 34.204 4.345  17.197 4.551  1.451  -2.030 H16 W3W 44 
W3W H17 H17 H 0 1 N N N 34.506 15.157 14.320 -5.152 2.873  -1.136 H17 W3W 45 
# 
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 
W3W C   C1  SING N N 1  
W3W F1  C17 SING N N 2  
W3W C1  N2  SING N N 3  
W3W C1  C2  SING N N 4  
W3W C16 C17 DOUB Y N 5  
W3W C16 C15 SING Y N 6  
W3W C17 C18 SING Y N 7  
W3W N2  C11 SING N N 8  
W3W N2  C14 SING N N 9  
W3W C11 C12 DOUB N N 10 
W3W O1  C14 DOUB N N 11 
W3W C14 N3  SING N N 12 
W3W C12 C15 SING N N 13 
W3W C12 C13 SING N N 14 
W3W C3  C2  DOUB Y N 15 
W3W C3  C4  SING Y N 16 
W3W N3  C13 SING N N 17 
W3W C15 C20 DOUB Y N 18 
W3W C2  C7  SING Y N 19 
W3W C13 O   DOUB N N 20 
W3W C18 C19 DOUB Y N 21 
W3W C4  C5  DOUB Y N 22 
W3W C20 C19 SING Y N 23 
W3W C19 F   SING N N 24 
W3W C7  C6  DOUB Y N 25 
W3W C5  C6  SING Y N 26 
W3W C6  C8  SING N N 27 
W3W C8  N1  SING Y N 28 
W3W C8  C9  DOUB Y N 29 
W3W N1  C10 SING Y N 30 
W3W C9  N   SING Y N 31 
W3W C10 N   DOUB Y N 32 
W3W C1  H1  SING N N 33 
W3W C3  H2  SING N N 34 
W3W C7  H3  SING N N 35 
W3W C9  H4  SING N N 36 
W3W C10 H5  SING N N 37 
W3W C11 H6  SING N N 38 
W3W C16 H7  SING N N 39 
W3W C20 H8  SING N N 40 
W3W C   H10 SING N N 41 
W3W C   H11 SING N N 42 
W3W C   H12 SING N N 43 
W3W N1  H13 SING N N 44 
W3W N3  H14 SING N N 45 
W3W C4  H15 SING N N 46 
W3W C5  H16 SING N N 47 
W3W C18 H17 SING N N 48 
# 
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 
W3W InChI            InChI                1.06  "InChI=1S/C21H16F2N4O2/c1-12(13-3-2-4-14(5-13)19-9-24-11-25-19)27-10-18(20(28)26-21(27)29)15-6-16(22)8-17(23)7-15/h2-12H,1H3,(H,24,25)(H,26,28,29)/t12-/m0/s1" 
W3W InChIKey         InChI                1.06  BZAXKVPYXQKLNZ-LBPRGKRZSA-N                                                                                                                                    
W3W SMILES_CANONICAL CACTVS               3.385 "C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3cccc(c3)c4[nH]cnc4"                                                                                                  
W3W SMILES           CACTVS               3.385 "C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3cccc(c3)c4[nH]cnc4"                                                                                                   
W3W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccc(c1)c2cnc[nH]2)N3C=C(C(=O)NC3=O)c4cc(cc(c4)F)F"                                                                                                 
W3W SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc(c1)c2cnc[nH]2)N3C=C(C(=O)NC3=O)c4cc(cc(c4)F)F"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           W3W 
_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-[3,5-bis(fluoranyl)phenyl]-1-[(1~{S})-1-[3-(1~{H}-imidazol-5-yl)phenyl]ethyl]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 
W3W "Create component" 2023-04-26 PDBE 
W3W "Initial release"  2023-07-05 RCSB 
# 
