data_YN9
# 
_chem_comp.id                                    YN9 
_chem_comp.name                                  
;3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 F O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-13 
_chem_comp.pdbx_modified_date                    2023-03-03 
_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                        364.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YN9 
_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        8G59 
_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 
YN9 C6  C1  C 0 1 N N N 100.681 127.013 121.717 5.190  0.092  -0.720 C6  YN9 1  
YN9 C5  C2  C 0 1 Y N N 99.649  126.233 120.858 3.745  0.492  -0.575 C5  YN9 2  
YN9 C4  C3  C 0 1 N N N 97.366  122.867 117.671 -1.176 0.535  -0.123 C4  YN9 3  
YN9 C3  C4  C 0 1 Y N N 97.276  121.375 114.724 -3.492 -1.189 0.047  C3  YN9 4  
YN9 O3  O1  O 0 1 N N N 102.490 130.273 121.595 7.740  -0.617 -0.578 O3  YN9 5  
YN9 C2  C5  C 0 1 Y N N 96.146  122.042 117.105 -2.556 1.122  0.021  C2  YN9 6  
YN9 O2  O2  O 0 1 N N N 102.112 128.847 123.242 8.007  -0.702 1.614  O2  YN9 7  
YN9 C1  C6  C 0 1 Y N N 96.102  121.379 115.783 -3.666 0.284  0.103  C1  YN9 8  
YN9 O1  O3  O 0 1 N N N 96.900  123.974 118.470 -0.213 1.589  -0.179 O1  YN9 9  
YN9 C10 C7  C 0 1 Y N N 97.551  120.229 113.971 -4.090 -2.000 1.010  C10 YN9 10 
YN9 C11 C8  C 0 1 Y N N 98.131  122.513 114.453 -2.735 -1.765 -0.970 C11 YN9 11 
YN9 C12 C9  C 0 1 N N N 101.170 128.289 121.046 5.811  -0.088 0.667  C12 YN9 12 
YN9 C13 C10 C 0 1 Y N N 99.987  124.986 120.323 3.403  1.830  -0.503 C13 YN9 13 
YN9 C14 C11 C 0 1 Y N N 98.334  126.729 120.577 2.761  -0.478 -0.520 C14 YN9 14 
YN9 C15 C12 C 0 1 Y N N 99.056  124.233 119.521 2.079  2.200  -0.370 C15 YN9 15 
YN9 C16 C13 C 0 1 Y N N 97.418  126.013 119.798 1.436  -0.114 -0.388 C16 YN9 16 
YN9 C17 C14 C 0 1 Y N N 99.435  121.290 112.752 -3.168 -3.936 -0.057 C17 YN9 17 
YN9 C18 C15 C 0 1 Y N N 93.766  120.651 116.387 -5.097 2.203  0.288  C18 YN9 18 
YN9 C19 C16 C 0 1 Y N N 93.914  121.303 117.583 -3.990 3.032  0.212  C19 YN9 19 
YN9 C20 C17 C 0 1 Y N N 98.624  120.180 112.991 -3.925 -3.369 0.953  C20 YN9 20 
YN9 C21 C18 C 0 1 Y N N 99.169  122.474 113.510 -2.577 -3.135 -1.018 C21 YN9 21 
YN9 C22 C19 C 0 1 N N N 100.553 121.213 111.713 -2.992 -5.431 -0.114 C22 YN9 22 
YN9 C23 C20 C 0 1 N N N 101.985 129.200 122.032 7.257  -0.488 0.521  C23 YN9 23 
YN9 C7  C21 C 0 1 Y N N 94.903  120.706 115.483 -4.940 0.832  0.237  C7  YN9 24 
YN9 C8  C22 C 0 1 Y N N 95.063  121.998 117.969 -2.722 2.491  0.078  C8  YN9 25 
YN9 C9  C23 C 0 1 Y N N 97.784  124.741 119.261 1.091  1.228  -0.309 C9  YN9 26 
YN9 F1  F1  F 0 1 N N N 92.826  121.273 118.486 -4.148 4.373  0.268  F1  YN9 27 
YN9 H1  H1  H 0 1 N N N 100.210 127.279 122.675 5.253  -0.847 -1.271 H1  YN9 28 
YN9 H2  H2  H 0 1 N N N 101.547 126.361 121.903 5.730  0.868  -1.262 H2  YN9 29 
YN9 H3  H3  H 0 1 N N N 97.990  122.209 118.293 -0.962 -0.107 0.732  H3  YN9 30 
YN9 H4  H4  H 0 1 N N N 97.963  123.253 116.831 -1.125 -0.052 -1.040 H4  YN9 31 
YN9 H5  H5  H 0 1 N N N 102.620 129.498 123.711 8.929  -0.957 1.470  H5  YN9 32 
YN9 H6  H6  H 0 1 N N N 96.944  119.348 114.123 -4.681 -1.559 1.799  H6  YN9 33 
YN9 H7  H7  H 0 1 N N N 97.962  123.429 115.000 -2.274 -1.141 -1.721 H7  YN9 34 
YN9 H8  H8  H 0 1 N N N 101.816 128.019 120.197 5.748  0.851  1.217  H8  YN9 35 
YN9 H9  H9  H 0 1 N N N 100.300 128.853 120.679 5.272  -0.864 1.209  H9  YN9 36 
YN9 H10 H10 H 0 1 N N N 100.968 124.578 120.515 4.173  2.587  -0.550 H10 YN9 37 
YN9 H11 H11 H 0 1 N N N 98.040  127.687 120.980 3.030  -1.523 -0.581 H11 YN9 38 
YN9 H12 H12 H 0 1 N N N 99.345  123.272 119.120 1.813  3.245  -0.313 H12 YN9 39 
YN9 H13 H13 H 0 1 N N N 96.437  126.421 119.603 0.668  -0.872 -0.345 H13 YN9 40 
YN9 H14 H14 H 0 1 N N N 92.857  120.127 116.131 -6.084 2.628  0.392  H14 YN9 41 
YN9 H15 H15 H 0 1 N N N 98.796  119.268 112.438 -4.384 -3.999 1.700  H15 YN9 42 
YN9 H16 H16 H 0 1 N N N 99.778  123.352 113.354 -1.988 -3.583 -1.804 H16 YN9 43 
YN9 H17 H17 H 0 1 N N N 100.163 121.517 110.730 -3.789 -5.869 -0.714 H17 YN9 44 
YN9 H18 H18 H 0 1 N N N 101.373 121.886 112.006 -2.027 -5.667 -0.564 H18 YN9 45 
YN9 H19 H19 H 0 1 N N N 100.929 120.181 111.655 -3.030 -5.840 0.896  H19 YN9 46 
YN9 H20 H20 H 0 1 N N N 94.823  120.204 114.530 -5.803 0.186  0.301  H20 YN9 47 
YN9 H21 H21 H 0 1 N N N 95.107  122.494 118.927 -1.861 3.141  0.019  H21 YN9 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 
YN9 C22 C17 SING N N 1  
YN9 C17 C20 DOUB Y N 2  
YN9 C17 C21 SING Y N 3  
YN9 C20 C10 SING Y N 4  
YN9 C21 C11 DOUB Y N 5  
YN9 C10 C3  DOUB Y N 6  
YN9 C11 C3  SING Y N 7  
YN9 C3  C1  SING N N 8  
YN9 C7  C1  DOUB Y N 9  
YN9 C7  C18 SING Y N 10 
YN9 C1  C2  SING Y N 11 
YN9 C18 C19 DOUB Y N 12 
YN9 C2  C4  SING N N 13 
YN9 C2  C8  DOUB Y N 14 
YN9 C19 C8  SING Y N 15 
YN9 C19 F1  SING N N 16 
YN9 C4  O1  SING N N 17 
YN9 O1  C9  SING N N 18 
YN9 C9  C15 DOUB Y N 19 
YN9 C9  C16 SING Y N 20 
YN9 C15 C13 SING Y N 21 
YN9 C16 C14 DOUB Y N 22 
YN9 C13 C5  DOUB Y N 23 
YN9 C14 C5  SING Y N 24 
YN9 C5  C6  SING N N 25 
YN9 C12 C6  SING N N 26 
YN9 C12 C23 SING N N 27 
YN9 O3  C23 DOUB N N 28 
YN9 C23 O2  SING N N 29 
YN9 C6  H1  SING N N 30 
YN9 C6  H2  SING N N 31 
YN9 C4  H3  SING N N 32 
YN9 C4  H4  SING N N 33 
YN9 O2  H5  SING N N 34 
YN9 C10 H6  SING N N 35 
YN9 C11 H7  SING N N 36 
YN9 C12 H8  SING N N 37 
YN9 C12 H9  SING N N 38 
YN9 C13 H10 SING N N 39 
YN9 C14 H11 SING N N 40 
YN9 C15 H12 SING N N 41 
YN9 C16 H13 SING N N 42 
YN9 C18 H14 SING N N 43 
YN9 C20 H15 SING N N 44 
YN9 C21 H16 SING N N 45 
YN9 C22 H17 SING N N 46 
YN9 C22 H18 SING N N 47 
YN9 C22 H19 SING N N 48 
YN9 C7  H20 SING N N 49 
YN9 C8  H21 SING N N 50 
# 
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 
YN9 SMILES           ACDLabs              12.01 "Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc1)CCC(=O)O"                                                                                                 
YN9 InChI            InChI                1.06  "InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)" 
YN9 InChIKey         InChI                1.06  LPGBXHWIQNZEJB-UHFFFAOYSA-N                                                                                                                  
YN9 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(O)=O)cc3"                                                                                                 
YN9 SMILES           CACTVS               3.385 "Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(O)=O)cc3"                                                                                                 
YN9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2ccc(cc2COc3ccc(cc3)CCC(=O)O)F"                                                                                                 
YN9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2ccc(cc2COc3ccc(cc3)CCC(=O)O)F"                                                                                                 
# 
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 
YN9 "SYSTEMATIC NAME" ACDLabs              12.01 
;3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
;
YN9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[4-[[5-fluoranyl-2-(4-methylphenyl)phenyl]methoxy]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 
YN9 "Create component" 2023-02-13 RCSB 
YN9 "Initial release"  2023-03-08 RCSB 
# 
