data_Y5I
# 
_chem_comp.id                                    Y5I 
_chem_comp.name                                  "3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 F2 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-12 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        434.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y5I 
_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        8PBO 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
Y5I C21 C1  C 0 1 Y N N N N N 16.846 34.271 9.382  5.599   1.477  -0.267 C21 Y5I 1  
Y5I C20 C2  C 0 1 Y N N N N N 16.613 32.983 9.756  4.355   2.076  -0.295 C20 Y5I 2  
Y5I C18 C3  C 0 1 Y N N N N N 19.919 28.347 15.333 -6.413  1.127  0.335  C18 Y5I 3  
Y5I C16 C4  C 0 1 N N N N N N 19.023 30.381 18.064 -8.294  -1.321 -0.677 C16 Y5I 4  
Y5I C15 C5  C 0 1 N N N N N N 19.083 28.861 17.673 -7.723  -0.976 0.700  C15 Y5I 5  
Y5I C14 C6  C 0 1 Y N N N N N 18.883 28.617 16.189 -6.417  -0.243 0.533  C14 Y5I 6  
Y5I C6  C7  C 0 1 Y N N N N N 18.410 32.182 8.418  3.310   -0.064 0.063  C6  Y5I 7  
Y5I C4  C8  C 0 1 Y N N N N N 17.836 34.538 8.458  5.703   0.098  -0.072 C4  Y5I 8  
Y5I C2  C9  C 0 1 Y N N N N N 18.815 38.027 6.928  9.031   -1.953 0.069  C2  Y5I 9  
Y5I O3  O1  O 0 1 N N N N N N 17.843 30.270 20.058 -10.030 -2.277 0.598  O3  Y5I 10 
Y5I C1  C10 C 0 1 N N N N N N 19.264 39.219 6.146  10.124  -2.985 0.167  C1  Y5I 11 
Y5I C9  C11 C 0 1 N N N N N N 17.118 28.370 10.066 -0.428  1.889  -0.042 C9  Y5I 12 
Y5I C11 C12 C 0 1 Y N N N N N 18.428 28.201 13.509 -4.017  1.103  0.230  C11 Y5I 13 
Y5I C12 C13 C 0 1 Y N N N N N 17.355 28.505 14.329 -4.025  -0.271 0.423  C12 Y5I 14 
Y5I N1  N1  N 0 1 Y N N N N N 18.297 38.159 8.147  9.208   -0.686 -0.121 N1  Y5I 15 
Y5I N2  N2  N 0 1 Y N N N N N 17.916 36.943 8.760  8.185   0.052  -0.180 N2  Y5I 16 
Y5I C3  C14 C 0 1 Y N N N N N 18.145 35.894 8.017  7.033   -0.547 -0.041 C3  Y5I 17 
Y5I C5  C15 C 0 1 Y N N N N N 18.590 33.480 7.951  4.549   -0.669 0.093  C5  Y5I 18 
Y5I C7  C16 C 0 1 Y N N N N N 17.401 31.909 9.331  3.209   1.307  -0.125 C7  Y5I 19 
Y5I O1  O2  O 0 1 N N N N N N 17.070 30.661 9.756  1.986   1.900  -0.153 O1  Y5I 20 
Y5I C8  C17 C 0 1 N N N N N N 17.754 29.498 9.316  0.850   1.050  0.018  C8  Y5I 21 
Y5I C10 C18 C 0 1 N N N N N N 17.036 28.595 11.563 -1.645  0.979  0.140  C10 Y5I 22 
Y5I O2  O3  O 0 1 N N N N N N 18.247 28.085 12.160 -2.838  1.763  0.084  O2  Y5I 23 
Y5I C13 C19 C 0 1 Y N N N N N 17.603 28.663 15.675 -5.224  -0.940 0.577  C13 Y5I 24 
Y5I C17 C20 C 0 1 N N N N N N 18.915 30.542 19.569 -9.600  -2.054 -0.509 C17 Y5I 25 
Y5I O4  O4  O 0 1 N N N N N N 19.905 30.871 20.249 -10.286 -2.458 -1.590 O4  Y5I 26 
Y5I F1  F1  F 0 1 N N N N N N 21.174 28.384 15.843 -7.580  1.806  0.292  F1  Y5I 27 
Y5I C19 C21 C 0 1 Y N N N N N 19.733 28.144 14.002 -5.214  1.802  0.186  C19 Y5I 28 
Y5I F2  F2  F 0 1 N N N N N N 15.633 32.745 10.654 4.252   3.409  -0.488 F2  Y5I 29 
Y5I S1  S1  S 0 1 Y N N N N N 18.852 36.319 6.478  7.351   -2.267 0.185  S1  Y5I 30 
Y5I H19 H1  H 0 1 N N N N N N 16.262 35.076 9.804  6.489   2.073  -0.399 H19 Y5I 31 
Y5I H16 H2  H 0 1 N N N N N N 19.937 30.881 17.712 -8.462  -0.403 -1.240 H16 Y5I 32 
Y5I H17 H3  H 0 1 N N N N N N 18.146 30.842 17.587 -7.589  -1.954 -1.215 H17 Y5I 33 
Y5I H14 H4  H 0 1 N N N N N N 18.295 28.327 18.224 -8.429  -0.343 1.238  H14 Y5I 34 
Y5I H15 H5  H 0 1 N N N N N N 20.067 28.464 17.963 -7.555  -1.894 1.264  H15 Y5I 35 
Y5I H5  H6  H 0 1 N N N N N N 19.054 31.388 8.071  2.417   -0.657 0.195  H5  Y5I 36 
Y5I H1  H7  H 0 1 N N N N N N 19.656 38.892 5.171  10.435  -3.088 1.207  H1  Y5I 37 
Y5I H2  H8  H 0 1 N N N N N N 18.412 39.897 5.990  9.753   -3.943 -0.198 H2  Y5I 38 
Y5I H3  H9  H 0 1 N N N N N N 20.054 39.745 6.701  10.976  -2.671 -0.437 H3  Y5I 39 
Y5I H8  H10 H 0 1 N N N N N N 16.097 28.230 9.681  -0.410  2.636  0.752  H8  Y5I 40 
Y5I H9  H11 H 0 1 N N N N N N 17.706 27.459 9.885  -0.490  2.388  -1.009 H9  Y5I 41 
Y5I H12 H12 H 0 1 N N N N N N 16.358 28.614 13.928 -3.094  -0.817 0.458  H12 Y5I 42 
Y5I H4  H13 H 0 1 N N N N N N 19.325 33.671 7.184  4.626   -1.736 0.239  H4  Y5I 43 
Y5I H6  H14 H 0 1 N N N N N N 17.628 29.362 8.232  0.911   0.551  0.985  H6  Y5I 44 
Y5I H7  H15 H 0 1 N N N N N N 18.826 29.566 9.555  0.832   0.303  -0.776 H7  Y5I 45 
Y5I H10 H16 H 0 1 N N N N N N 16.941 29.670 11.774 -1.663  0.233  -0.653 H10 Y5I 46 
Y5I H11 H17 H 0 1 N N N N N N 16.165 28.062 11.973 -1.583  0.480  1.107  H11 Y5I 47 
Y5I H13 H18 H 0 1 N N N N N N 16.773 28.827 16.346 -5.229  -2.009 0.732  H13 Y5I 48 
Y5I H20 H19 H 0 1 N N N N N N 19.672 30.868 21.170 -11.119 -2.924 -1.433 H20 Y5I 49 
Y5I H18 H20 H 0 1 N N N N N N 20.568 27.945 13.347 -5.211  2.871  0.036  H18 Y5I 50 
# 
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 
Y5I C1  C2  SING N N 1  
Y5I S1  C2  SING Y N 2  
Y5I S1  C3  SING Y N 3  
Y5I C2  N1  DOUB Y N 4  
Y5I C5  C6  DOUB Y N 5  
Y5I C5  C4  SING Y N 6  
Y5I C3  C4  SING N N 7  
Y5I C3  N2  DOUB Y N 8  
Y5I N1  N2  SING Y N 9  
Y5I C6  C7  SING Y N 10 
Y5I C4  C21 DOUB Y N 11 
Y5I C8  O1  SING N N 12 
Y5I C8  C9  SING N N 13 
Y5I C7  C20 DOUB Y N 14 
Y5I C7  O1  SING N N 15 
Y5I C21 C20 SING Y N 16 
Y5I C20 F2  SING N N 17 
Y5I C9  C10 SING N N 18 
Y5I C10 O2  SING N N 19 
Y5I O2  C11 SING N N 20 
Y5I C11 C19 DOUB Y N 21 
Y5I C11 C12 SING Y N 22 
Y5I C19 C18 SING Y N 23 
Y5I C12 C13 DOUB Y N 24 
Y5I C18 F1  SING N N 25 
Y5I C18 C14 DOUB Y N 26 
Y5I C13 C14 SING Y N 27 
Y5I C14 C15 SING N N 28 
Y5I C15 C16 SING N N 29 
Y5I C16 C17 SING N N 30 
Y5I C17 O3  DOUB N N 31 
Y5I C17 O4  SING N N 32 
Y5I C21 H19 SING N N 33 
Y5I C16 H16 SING N N 34 
Y5I C16 H17 SING N N 35 
Y5I C15 H14 SING N N 36 
Y5I C15 H15 SING N N 37 
Y5I C6  H5  SING N N 38 
Y5I C1  H1  SING N N 39 
Y5I C1  H2  SING N N 40 
Y5I C1  H3  SING N N 41 
Y5I C9  H8  SING N N 42 
Y5I C9  H9  SING N N 43 
Y5I C12 H12 SING N N 44 
Y5I C5  H4  SING N N 45 
Y5I C8  H6  SING N N 46 
Y5I C8  H7  SING N N 47 
Y5I C10 H10 SING N N 48 
Y5I C10 H11 SING N N 49 
Y5I C13 H13 SING N N 50 
Y5I O4  H20 SING N N 51 
Y5I C19 H18 SING N N 52 
# 
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 
Y5I InChI            InChI                1.06  "InChI=1S/C21H20F2N2O4S/c1-13-24-25-21(30-13)15-4-7-19(18(23)11-15)29-10-2-9-28-16-6-3-14(17(22)12-16)5-8-20(26)27/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,26,27)" 
Y5I InChIKey         InChI                1.06  GKRRPRIZEADZRR-UHFFFAOYSA-N                                                                                                                                  
Y5I SMILES_CANONICAL CACTVS               3.385 "Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2"                                                                                                          
Y5I SMILES           CACTVS               3.385 "Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2"                                                                                                          
Y5I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O"                                                                                                          
Y5I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           Y5I 
_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        "3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic 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 
Y5I "Create component" 2023-06-12 PDBE 
Y5I "Initial release"  2024-05-15 RCSB 
# 
