data_YEF
# 
_chem_comp.id                                    YEF 
_chem_comp.name                                  "4-(4-methoxyphenyl)oxane-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-26 
_chem_comp.pdbx_modified_date                    2023-02-10 
_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                        236.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YEF 
_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        7FT5 
_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 
YEF C10  C1  C 0 1 N N N 0.951  1.963  -30.890 5.237  0.519  -0.468 C10  YEF 1  
YEF C13  C2  C 0 1 N N N 0.212  9.047  -33.286 -1.768 -1.271 0.654  C13  YEF 2  
YEF C17  C3  C 0 1 N N N 2.226  8.935  -31.893 -1.605 0.016  -1.476 C17  YEF 3  
YEF C02  C4  C 0 1 N N N -0.083 9.152  -30.899 -1.546 1.201  0.704  C02  YEF 4  
YEF C04  C5  C 0 1 N N N 0.778  8.548  -32.014 -1.131 -0.053 -0.021 C04  YEF 5  
YEF C05  C6  C 0 1 Y N N 0.629  6.940  -31.853 0.370  -0.184 0.016  C05  YEF 6  
YEF C06  C7  C 0 1 Y N N -0.603 6.361  -32.111 0.952  -1.294 0.600  C06  YEF 7  
YEF C07  C8  C 0 1 Y N N -0.778 4.994  -31.976 2.327  -1.416 0.636  C07  YEF 8  
YEF C08  C9  C 0 1 Y N N 0.257  4.174  -31.565 3.125  -0.424 0.085  C08  YEF 9  
YEF C11  C10 C 0 1 Y N N 1.501  4.743  -31.293 2.539  0.689  -0.500 C11  YEF 10 
YEF C12  C11 C 0 1 Y N N 1.683  6.115  -31.430 1.163  0.804  -0.538 C12  YEF 11 
YEF C14  C12 C 0 1 N N N 0.440  10.562 -33.477 -3.292 -1.168 0.544  C14  YEF 12 
YEF C16  C13 C 0 1 N N N 2.530  10.415 -32.155 -3.134 0.070  -1.505 C16  YEF 13 
YEF O01  O1  O 0 1 N N N -1.311 9.392  -31.095 -2.277 1.130  1.663  O01  YEF 14 
YEF O03  O2  O 0 1 N N N 0.444  9.398  -29.786 -1.104 2.397  0.284  O03  YEF 15 
YEF O09  O3  O 0 1 N N N -0.024 2.799  -31.459 4.479  -0.541 0.119  O09  YEF 16 
YEF O15  O4  O 0 1 N N N 1.865  10.967 -33.350 -3.663 -1.076 -0.833 O15  YEF 17 
YEF H102 H1  H 0 0 N N N 0.584  0.926  -30.878 4.977  0.611  -1.522 H102 YEF 18 
YEF H101 H2  H 0 0 N N N 1.874  2.018  -31.486 5.011  1.454  0.045  H101 YEF 19 
YEF H103 H3  H 0 0 N N N 1.159  2.290  -29.860 6.300  0.300  -0.373 H103 YEF 20 
YEF H131 H4  H 0 0 N N N 0.689  8.510  -34.119 -1.428 -2.181 0.160  H131 YEF 21 
YEF H132 H5  H 0 0 N N N -0.870 8.849  -33.293 -1.479 -1.298 1.705  H132 YEF 22 
YEF H171 H6  H 0 0 N N N 2.800  8.337  -32.616 -1.200 0.910  -1.949 H171 YEF 23 
YEF H172 H7  H 0 0 N N N 2.558  8.695  -30.872 -1.261 -0.868 -2.014 H172 YEF 24 
YEF H061 H8  H 0 0 N N N -1.432 6.980  -32.419 0.330  -2.066 1.029  H061 YEF 25 
YEF H071 H9  H 0 0 N N N -1.742 4.560  -32.196 2.781  -2.283 1.092  H071 YEF 26 
YEF H111 H10 H 0 0 N N N 2.323  4.118  -30.976 3.158  1.463  -0.930 H111 YEF 27 
YEF H121 H11 H 0 0 N N N 2.646  6.551  -31.208 0.706  1.669  -0.997 H121 YEF 28 
YEF H141 H12 H 0 0 N N N 0.086  10.844 -34.480 -3.749 -2.053 0.985  H141 YEF 29 
YEF H142 H13 H 0 0 N N N -0.144 11.101 -32.717 -3.635 -0.278 1.073  H142 YEF 30 
YEF H161 H14 H 0 0 N N N 3.617  10.526 -32.283 -3.476 0.975  -1.003 H161 YEF 31 
YEF H162 H15 H 0 0 N N N 2.202  10.995 -31.279 -3.479 0.076  -2.539 H162 YEF 32 
YEF H1   H16 H 0 1 N N N -0.209 9.760  -29.199 -1.398 3.172  0.781  H1   YEF 33 
# 
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 
YEF C02 O01  DOUB N N 1  
YEF O03 C02  SING N N 2  
YEF C04 C02  SING N N 3  
YEF C06 C05  DOUB Y N 4  
YEF C07 C06  SING Y N 5  
YEF C08 C07  DOUB Y N 6  
YEF C10 O09  SING N N 7  
YEF O09 C08  SING N N 8  
YEF C11 C08  SING Y N 9  
YEF C12 C11  DOUB Y N 10 
YEF C05 C04  SING N N 11 
YEF C13 C04  SING N N 12 
YEF C14 C13  SING N N 13 
YEF O15 C14  SING N N 14 
YEF C16 O15  SING N N 15 
YEF C17 C16  SING N N 16 
YEF C04 C17  SING N N 17 
YEF C05 C12  SING Y N 18 
YEF C10 H102 SING N N 19 
YEF C10 H101 SING N N 20 
YEF C10 H103 SING N N 21 
YEF C13 H131 SING N N 22 
YEF C13 H132 SING N N 23 
YEF C17 H171 SING N N 24 
YEF C17 H172 SING N N 25 
YEF C06 H061 SING N N 26 
YEF C07 H071 SING N N 27 
YEF C11 H111 SING N N 28 
YEF C12 H121 SING N N 29 
YEF C14 H141 SING N N 30 
YEF C14 H142 SING N N 31 
YEF C16 H161 SING N N 32 
YEF C16 H162 SING N N 33 
YEF O03 H1   SING N N 34 
# 
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 
YEF SMILES           ACDLabs              12.01 "OC(=O)C1(CCOCC1)c1ccc(OC)cc1"                                                                 
YEF InChI            InChI                1.06  "InChI=1S/C13H16O4/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)" 
YEF InChIKey         InChI                1.06  HUAOQQIUUYXNFN-UHFFFAOYSA-N                                                                    
YEF SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)C2(CCOCC2)C(O)=O"                                                                 
YEF SMILES           CACTVS               3.385 "COc1ccc(cc1)C2(CCOCC2)C(O)=O"                                                                 
YEF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C2(CCOCC2)C(=O)O"                                                                 
YEF SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C2(CCOCC2)C(=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 
YEF "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-methoxyphenyl)oxane-4-carboxylic acid" 
YEF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(4-methoxyphenyl)oxane-4-carboxylic 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 
YEF "Create component" 2023-01-26 RCSB 
YEF "Initial release"  2023-02-15 RCSB 
# 
