data_D1L # _chem_comp.id D1L _chem_comp.name "2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Cl2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 327.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D1L _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1UYR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 D1L O1A O1A O 0 1 N N N 27.385 42.323 36.594 2.156 0.690 5.723 O1A D1L 1 D1L C1 C1 C 0 1 N N N 27.963 43.373 36.877 0.881 0.464 5.371 C1 D1L 2 D1L O1B O1B O 0 1 N N N 27.491 44.451 36.519 -0.017 0.825 6.093 O1B D1L 3 D1L C2 C2 C 0 1 N N R 29.260 43.344 37.687 0.571 -0.241 4.076 C2 D1L 4 D1L C2A C2A C 0 1 N N N 30.441 43.690 36.777 1.204 -1.633 4.089 C2A D1L 5 D1L O2 O2 O 0 1 N N N 29.152 44.336 38.720 -0.844 -0.362 3.927 O2 D1L 6 D1L C3 C3 C 0 1 Y N N 28.966 43.839 39.975 -1.111 -0.238 2.599 C3 D1L 7 D1L C4 C4 C 0 1 Y N N 29.331 44.630 41.059 -1.234 -1.370 1.807 C4 D1L 8 D1L C5 C5 C 0 1 Y N N 29.090 44.201 42.362 -1.507 -1.243 0.459 C5 D1L 9 D1L C6 C6 C 0 1 Y N N 28.364 42.603 40.201 -1.267 1.020 2.038 C6 D1L 10 D1L C7 C7 C 0 1 Y N N 28.126 42.169 41.503 -1.534 1.147 0.689 C7 D1L 11 D1L C8 C8 C 0 1 Y N N 28.482 42.969 42.585 -1.657 0.015 -0.102 C8 D1L 12 D1L O8 O8 O 0 1 N N N 28.118 42.592 43.842 -1.925 0.140 -1.429 O8 D1L 13 D1L C9 C9 C 0 1 Y N N 29.067 42.005 44.626 -0.731 0.106 -2.076 C9 D1L 14 D1L C10 C10 C 0 1 Y N N 30.184 41.358 44.105 0.451 0.082 -1.351 C10 D1L 15 D1L C11 C11 C 0 1 Y N N 31.097 40.731 44.951 1.664 0.048 -2.011 C11 D1L 16 D1L C12 C12 C 0 1 Y N N 30.893 40.750 46.327 1.701 0.037 -3.394 C12 D1L 17 D1L CL12 CL12 CL 0 0 N N N 31.971 39.919 47.395 3.228 -0.006 -4.220 CL12 D1L 18 D1L C13 C13 C 0 1 Y N N 29.784 41.403 46.855 0.524 0.059 -4.120 C13 D1L 19 D1L C14 C14 C 0 1 Y N N 28.877 42.027 46.006 -0.692 0.088 -3.464 C14 D1L 20 D1L CL14 CL14 CL 0 0 N N N 27.485 42.801 46.679 -2.170 0.116 -4.375 CL14 D1L 21 D1L H1A H1A H 0 1 N N N 27.749 41.490 36.870 2.355 1.143 6.555 H1A D1L 22 D1L H2 H2 H 0 1 N N N 29.407 42.335 38.139 0.976 0.334 3.243 H2 D1L 23 D1L H2A1 1H2A H 0 0 N N N 31.387 43.669 37.368 0.800 -2.209 4.922 H2A1 D1L 24 D1L H2A2 2H2A H 0 0 N N N 30.296 44.662 36.250 0.980 -2.143 3.152 H2A2 D1L 25 D1L H2A3 3H2A H 0 0 N N N 30.490 43.028 35.881 2.284 -1.540 4.203 H2A3 D1L 26 D1L H4 H4 H 0 1 N N N 29.816 45.605 40.885 -1.117 -2.350 2.245 H4 D1L 27 D1L H5 H5 H 0 1 N N N 29.380 44.836 43.215 -1.602 -2.125 -0.157 H5 D1L 28 D1L H6 H6 H 0 1 N N N 28.075 41.967 39.347 -1.171 1.902 2.655 H6 D1L 29 D1L H7 H7 H 0 1 N N N 27.654 41.188 41.677 -1.651 2.128 0.252 H7 D1L 30 D1L H10 H10 H 0 1 N N N 30.348 41.341 43.014 0.423 0.092 -0.272 H10 D1L 31 D1L H11 H11 H 0 1 N N N 31.980 40.221 44.530 2.585 0.030 -1.447 H11 D1L 32 D1L H13 H13 H 0 1 N N N 29.624 41.426 47.946 0.555 0.050 -5.200 H13 D1L 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 D1L O1A C1 SING N N 1 D1L O1A H1A SING N N 2 D1L C1 O1B DOUB N N 3 D1L C1 C2 SING N N 4 D1L C2 C2A SING N N 5 D1L C2 O2 SING N N 6 D1L C2 H2 SING N N 7 D1L C2A H2A1 SING N N 8 D1L C2A H2A2 SING N N 9 D1L C2A H2A3 SING N N 10 D1L O2 C3 SING N N 11 D1L C3 C4 DOUB Y N 12 D1L C3 C6 SING Y N 13 D1L C4 C5 SING Y N 14 D1L C4 H4 SING N N 15 D1L C5 C8 DOUB Y N 16 D1L C5 H5 SING N N 17 D1L C6 C7 DOUB Y N 18 D1L C6 H6 SING N N 19 D1L C7 C8 SING Y N 20 D1L C7 H7 SING N N 21 D1L C8 O8 SING N N 22 D1L O8 C9 SING N N 23 D1L C9 C10 DOUB Y N 24 D1L C9 C14 SING Y N 25 D1L C10 C11 SING Y N 26 D1L C10 H10 SING N N 27 D1L C11 C12 DOUB Y N 28 D1L C11 H11 SING N N 29 D1L C12 CL12 SING N N 30 D1L C12 C13 SING Y N 31 D1L C13 C14 DOUB Y N 32 D1L C13 H13 SING N N 33 D1L C14 CL14 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 D1L SMILES ACDLabs 10.04 "Clc2cc(Cl)ccc2Oc1ccc(OC(C(=O)O)C)cc1" D1L SMILES_CANONICAL CACTVS 3.341 "C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O)=O" D1L SMILES CACTVS 3.341 "C[CH](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O)=O" D1L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2Cl)Cl" D1L SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2Cl)Cl" D1L InChI InChI 1.03 "InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1" D1L InChIKey InChI 1.03 OOLBCHYXZDXLDS-SECBINFHSA-N # 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 D1L "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid" D1L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]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 D1L "Create component" 2004-03-02 EBI D1L "Modify descriptor" 2011-06-04 RCSB #