data_L41
# 
_chem_comp.id                                    L41 
_chem_comp.name                                  "{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        402.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L41 
_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        3D5F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
L41 C1   C1   C 0 1 Y N N 0.089  1.627  9.540  -4.984 -0.676 -0.272 C1   L41 1  
L41 C2   C2   C 0 1 Y N N -0.859 2.654  9.360  -3.749 -0.053 -0.168 C2   L41 2  
L41 C3   C3   C 0 1 Y N N 0.830  1.118  8.428  -6.145 0.073  -0.191 C3   L41 3  
L41 C4   C4   C 0 1 N N N 0.305  1.091  10.944 -5.061 -2.167 -0.480 C4   L41 4  
L41 C5   C5   C 0 1 Y N N -1.098 3.208  8.082  -3.670 1.324  0.024  C5   L41 5  
L41 O6   O6   O 0 1 N N N -1.521 3.064  10.508 -2.612 -0.789 -0.252 O6   L41 6  
L41 C7   C7   C 0 1 Y N N 0.584  1.682  7.138  -6.062 1.464  0.003  C7   L41 7  
L41 O8   O8   O 0 1 N N N 1.671  0.216  8.592  -7.355 -0.530 -0.299 O8   L41 8  
L41 C9   C9   C 0 1 N N N -0.650 -0.059 11.298 -5.109 -2.869 0.878  C9   L41 9  
L41 C10  C10  C 0 1 Y N N -0.379 2.718  6.985  -4.805 2.075  0.112  C10  L41 10 
L41 C11  C11  C 0 1 N N N -2.687 3.916  10.491 -1.373 -0.086 -0.137 C11  L41 11 
L41 C12  C12  C 0 1 N N N 1.337  1.209  5.936  -7.282 2.269  0.089  C12  L41 12 
L41 C13  C13  C 0 1 N N N -0.692 -0.181 12.831 -5.187 -4.383 0.667  C13  L41 13 
L41 C14  C14  C 0 1 N N N -3.274 4.030  11.915 -0.212 -1.074 -0.256 C14  L41 14 
L41 C15  C15  C 0 1 N N N 1.089  1.856  4.537  -7.189 3.759  0.297  C15  L41 15 
L41 O16  O16  O 0 1 N N N 2.190  0.338  5.973  -8.368 1.737  -0.007 O16  L41 16 
L41 C17  C17  C 0 1 N N N -3.762 2.667  12.335 1.114  -0.321 -0.132 C17  L41 17 
L41 O18  O18  O 0 1 N N N -4.824 2.292  11.460 2.198  -1.245 -0.243 O18  L41 18 
L41 C19  C19  C 0 1 Y N N -5.249 0.928  11.379 3.456  -0.734 -0.154 C19  L41 19 
L41 C20  C20  C 0 1 Y N N -6.354 0.680  10.441 3.639  0.626  0.043  C20  L41 20 
L41 C21  C21  C 0 1 Y N N -4.653 -0.141 12.181 4.554  -1.575 -0.254 C21  L41 21 
L41 C22  C22  C 0 1 Y N N -6.829 -0.686 10.285 4.916  1.145  0.133  C22  L41 22 
L41 C23  C23  C 0 1 Y N N -5.114 -1.487 11.994 5.831  -1.056 -0.162 C23  L41 23 
L41 C24  C24  C 0 1 Y N N -6.178 -1.728 11.036 6.015  0.305  0.028  C24  L41 24 
L41 O25  O25  O 0 1 N N N -6.707 -2.988 10.776 7.272  0.816  0.116  O25  L41 25 
L41 C26  C26  C 0 1 N N N -6.042 -4.203 11.297 8.357  -0.107 -0.002 C26  L41 26 
L41 C27  C27  C 0 1 N N N -6.432 -4.526 12.769 9.663  0.635  0.120  C27  L41 27 
L41 O28  O28  O 0 1 N N N -5.734 -5.309 13.412 10.825 -0.033 0.040  O28  L41 28 
L41 O29  O29  O 0 1 N N N -7.447 -3.992 13.262 9.665  1.832  0.290  O29  L41 29 
L41 H4   H4   H 0 1 N N N 1.337  0.719  11.017 -5.961 -2.409 -1.046 H4   L41 30 
L41 H4A  H4A  H 0 1 N N N 0.109  1.914  11.647 -4.184 -2.503 -1.033 H4A  L41 31 
L41 H5   H5   H 0 1 N N N -1.824 3.997  7.954  -2.704 1.800  0.105  H5   L41 32 
L41 HO8  HO8  H 0 1 N N N 1.885  -0.174 7.753  -7.723 -0.826 0.544  HO8  L41 33 
L41 H9   H9   H 0 1 N N N -1.657 0.154  10.909 -4.209 -2.628 1.444  H9   L41 34 
L41 H9A  H9A  H 0 1 N N N -0.300 -1.000 10.848 -5.986 -2.534 1.431  H9A  L41 35 
L41 H10  H10  H 0 1 N N N -0.559 3.134  6.005  -4.736 3.143  0.261  H10  L41 36 
L41 H11  H11  H 0 1 N N N -2.402 4.916  10.133 -1.302 0.657  -0.931 H11  L41 37 
L41 H11A H11A H 0 0 N N N -3.443 3.482  9.820  -1.328 0.413  0.832  H11A L41 38 
L41 H13  H13  H 0 1 N N N -0.702 -1.244 13.115 -5.221 -4.883 1.635  H13  L41 39 
L41 H13A H13A H 0 0 N N N 0.196  0.305  13.262 -6.087 -4.624 0.102  H13A L41 40 
L41 H13B H13B H 0 0 N N N -1.600 0.309  13.213 -4.310 -4.719 0.115  H13B L41 41 
L41 H14  H14  H 0 1 N N N -2.499 4.381  12.612 -0.284 -1.817 0.539  H14  L41 42 
L41 H14A H14A H 0 0 N N N -4.106 4.750  11.926 -0.258 -1.573 -1.224 H14A L41 43 
L41 H15  H15  H 0 1 N N N 1.031  2.949  4.643  -7.146 4.259  -0.670 H15  L41 44 
L41 H15A H15A H 0 0 N N N 1.918  1.597  3.861  -8.065 4.104  0.846  H15A L41 45 
L41 H15B H15B H 0 0 N N N 0.144  1.477  4.121  -6.289 3.990  0.867  H15B L41 46 
L41 H17  H17  H 0 1 N N N -2.942 1.937  12.266 1.186  0.421  -0.927 H17  L41 47 
L41 H17A H17A H 0 0 N N N -4.116 2.692  13.376 1.159  0.177  0.836  H17A L41 48 
L41 H20  H20  H 0 1 N N N -6.801 1.490  9.883  2.784  1.280  0.125  H20  L41 49 
L41 H21  H21  H 0 1 N N N -3.879 0.079  12.902 4.411  -2.635 -0.403 H21  L41 50 
L41 H22  H22  H 0 1 N N N -7.650 -0.913 9.622  5.059  2.205  0.286  H22  L41 51 
L41 H23  H23  H 0 1 N N N -4.679 -2.302 12.553 6.687  -1.711 -0.240 H23  L41 52 
L41 H26  H26  H 0 1 N N N -6.336 -5.055 10.667 8.288  -0.852 0.791  H26  L41 53 
L41 H26A H26A H 0 0 N N N -4.957 -4.022 11.274 8.309  -0.602 -0.971 H26A L41 54 
L41 HO28 HO28 H 0 0 N N N -6.096 -5.414 14.284 11.636 0.486  0.123  HO28 L41 55 
# 
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 
L41 C3  C1   SING N N 1  
L41 C2  C1   DOUB Y N 2  
L41 C1  C4   SING N N 3  
L41 C5  C2   SING Y N 4  
L41 C2  O6   SING N N 5  
L41 C7  C3   DOUB N N 6  
L41 C3  O8   SING N N 7  
L41 C4  C9   SING N N 8  
L41 C4  H4   SING Y N 9  
L41 C4  H4A  SING N N 10 
L41 C10 C5   DOUB Y N 11 
L41 C5  H5   SING N N 12 
L41 C11 O6   SING N N 13 
L41 C12 C7   SING N N 14 
L41 C10 C7   SING N N 15 
L41 O8  HO8  SING Y N 16 
L41 C9  C13  SING Y N 17 
L41 C9  H9   SING N N 18 
L41 C9  H9A  SING N N 19 
L41 C10 H10  SING N N 20 
L41 C11 C14  SING N N 21 
L41 C11 H11  SING N N 22 
L41 C11 H11A SING N N 23 
L41 C15 C12  SING N N 24 
L41 C12 O16  DOUB N N 25 
L41 C13 H13  SING N N 26 
L41 C13 H13A SING N N 27 
L41 C13 H13B SING N N 28 
L41 C14 C17  SING N N 29 
L41 C14 H14  SING N N 30 
L41 C14 H14A SING N N 31 
L41 C15 H15  SING N N 32 
L41 C15 H15A SING N N 33 
L41 C15 H15B SING N N 34 
L41 O18 C17  SING N N 35 
L41 C17 H17  SING N N 36 
L41 C17 H17A SING N N 37 
L41 C19 O18  SING N N 38 
L41 C20 C19  DOUB Y N 39 
L41 C19 C21  SING Y N 40 
L41 C22 C20  SING N N 41 
L41 C20 H20  SING N N 42 
L41 C23 C21  DOUB Y N 43 
L41 C21 H21  SING Y N 44 
L41 C22 C24  DOUB N N 45 
L41 C22 H22  SING Y N 46 
L41 C24 C23  SING N N 47 
L41 C23 H23  SING Y N 48 
L41 O25 C24  SING N N 49 
L41 O25 C26  SING N N 50 
L41 C26 C27  SING N N 51 
L41 C26 H26  SING N N 52 
L41 C26 H26A SING N N 53 
L41 C27 O29  DOUB N N 54 
L41 C27 O28  SING N N 55 
L41 O28 HO28 SING N N 56 
# 
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 
L41 SMILES           ACDLabs              10.04 O=C(O)COc2ccc(OCCCOc1ccc(C(=O)C)c(O)c1CCC)cc2                                                                                                      
L41 InChI            InChI                1.02b InChI=1/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)/f/h24H 
L41 InChIKey         InChI                1.02b HBBVCKCCQCQCTJ-LQFNOIFHCI                                                                                                                          
L41 SMILES_CANONICAL CACTVS               3.341 CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(O)=O)cc2)C(C)=O                                                                                                      
L41 SMILES           CACTVS               3.341 CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(O)=O)cc2)C(C)=O                                                                                                      
L41 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCc1c(ccc(c1O)C(=O)C)OCCCOc2ccc(cc2)OCC(=O)O                                                                                                      
L41 SMILES           "OpenEye OEToolkits" 1.5.0 CCCc1c(ccc(c1O)C(=O)C)OCCCOc2ccc(cc2)OCC(=O)O                                                                                                      
# 
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 
L41 "SYSTEMATIC NAME" ACDLabs              10.04 "{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid"        
L41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[3-(4-ethanoyl-3-hydroxy-2-propyl-phenoxy)propoxy]phenoxy]ethanoic acid" 
# 
