data_JPA # _chem_comp.id JPA _chem_comp.name "4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 Cl2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-18 _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 345.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPA _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 2FOI _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 JPA CLL2 CLL2 CL 0 0 N N N 54.880 88.440 32.052 -4.706 -2.971 -0.428 CLL2 JPA 1 JPA C4 C4 C 0 1 Y N N 53.434 89.173 32.799 -3.705 -1.569 -0.211 C4 JPA 2 JPA C3 C3 C 0 1 Y N N 52.740 88.469 33.847 -4.281 -0.350 0.099 C3 JPA 3 JPA C5 C5 C 0 1 Y N N 53.070 90.500 32.469 -2.332 -1.673 -0.347 C5 JPA 4 JPA C6 C6 C 0 1 Y N N 52.031 91.138 33.189 -1.533 -0.559 -0.174 C6 JPA 5 JPA C1 C1 C 0 1 Y N N 51.327 90.441 34.242 -2.108 0.665 0.136 C1 JPA 6 JPA C2 C2 C 0 1 Y N N 51.685 89.113 34.561 -3.486 0.766 0.277 C2 JPA 7 JPA CLL1 CLL1 CL 0 0 N N N 50.801 88.314 35.896 -4.209 2.296 0.665 CLL1 JPA 8 JPA O1 O1 O 0 1 N N N 50.270 91.014 34.985 -1.324 1.761 0.307 O1 JPA 9 JPA C9 C9 C 0 1 Y N N 50.000 92.326 34.758 -0.034 1.338 0.233 C9 JPA 10 JPA C8 C8 C 0 1 Y N N 49.228 92.671 33.616 0.601 1.256 -1.004 C8 JPA 11 JPA O2 O2 O 0 1 N N N 48.732 91.706 32.783 -0.068 1.600 -2.137 O2 JPA 12 JPA C7 C7 C 0 1 Y N N 48.984 94.026 33.366 1.915 0.830 -1.079 C7 JPA 13 JPA C12 C12 C 0 1 Y N N 49.496 95.034 34.254 2.596 0.472 0.083 C12 JPA 14 JPA C11 C11 C 0 1 Y N N 50.303 94.683 35.380 1.956 0.557 1.318 C11 JPA 15 JPA C10 C10 C 0 1 Y N N 50.552 93.315 35.630 0.647 0.988 1.389 C10 JPA 16 JPA C17 C17 C 0 1 Y N N 49.304 96.408 33.950 4.003 0.008 0.005 C17 JPA 17 JPA C18 C18 C 0 1 Y N N 50.197 97.040 33.147 4.364 -1.223 0.549 C18 JPA 18 JPA C23 C23 C 0 1 N N N 51.399 96.299 32.515 3.325 -2.090 1.211 C23 JPA 19 JPA C19 C19 C 0 1 Y N N 50.039 98.403 32.847 5.675 -1.650 0.474 C19 JPA 20 JPA C20 C20 C 0 1 Y N N 48.953 99.071 33.425 6.630 -0.855 -0.134 C20 JPA 21 JPA C21 C21 C 0 1 Y N N 48.119 98.293 34.244 6.278 0.371 -0.671 C21 JPA 22 JPA C22 C22 C 0 1 Y N N 48.396 96.977 34.441 4.971 0.807 -0.601 C22 JPA 23 JPA H3 H3 H 0 1 N N N 53.018 87.455 34.092 -5.353 -0.271 0.204 H3 JPA 24 JPA H5 H5 H 0 1 N N N 53.581 91.022 31.674 -1.884 -2.626 -0.588 H5 JPA 25 JPA H6 H6 H 0 1 N N N 51.762 92.156 32.949 -0.461 -0.641 -0.280 H6 JPA 26 JPA HO2 HO2 H 0 1 N N N 48.617 92.067 31.912 0.087 2.545 -2.277 HO2 JPA 27 JPA H7 H7 H 0 1 N N N 48.407 94.316 32.500 2.409 0.766 -2.038 H7 JPA 28 JPA H11 H11 H 0 1 N N N 50.713 95.446 36.025 2.485 0.284 2.219 H11 JPA 29 JPA H10 H10 H 0 1 N N N 51.156 93.018 36.475 0.152 1.052 2.347 H10 JPA 30 JPA H231 1H23 H 0 0 N N N 51.544 95.335 33.024 3.329 -1.906 2.286 H231 JPA 31 JPA H232 2H23 H 0 0 N N N 52.306 96.912 32.624 2.342 -1.852 0.806 H232 JPA 32 JPA H233 3H23 H 0 0 N N N 51.202 96.123 31.447 3.552 -3.139 1.022 H233 JPA 33 JPA H19 H19 H 0 1 N N N 50.730 98.917 32.195 5.955 -2.606 0.891 H19 JPA 34 JPA H20 H20 H 0 1 N N N 48.768 100.121 33.252 7.654 -1.193 -0.190 H20 JPA 35 JPA H21 H21 H 0 1 N N N 47.257 98.740 34.717 7.028 0.987 -1.144 H21 JPA 36 JPA H22 H22 H 0 1 N N N 47.741 96.415 35.090 4.698 1.765 -1.020 H22 JPA 37 # 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 JPA CLL2 C4 SING N N 1 JPA C4 C3 SING Y N 2 JPA C4 C5 DOUB Y N 3 JPA C3 C2 DOUB Y N 4 JPA C3 H3 SING N N 5 JPA C5 C6 SING Y N 6 JPA C5 H5 SING N N 7 JPA C6 C1 DOUB Y N 8 JPA C6 H6 SING N N 9 JPA C1 C2 SING Y N 10 JPA C1 O1 SING N N 11 JPA C2 CLL1 SING N N 12 JPA O1 C9 SING N N 13 JPA C9 C8 SING Y N 14 JPA C9 C10 DOUB Y N 15 JPA C8 O2 SING N N 16 JPA C8 C7 DOUB Y N 17 JPA O2 HO2 SING N N 18 JPA C7 C12 SING Y N 19 JPA C7 H7 SING N N 20 JPA C12 C11 DOUB Y N 21 JPA C12 C17 SING Y N 22 JPA C11 C10 SING Y N 23 JPA C11 H11 SING N N 24 JPA C10 H10 SING N N 25 JPA C17 C18 SING Y N 26 JPA C17 C22 DOUB Y N 27 JPA C18 C23 SING N N 28 JPA C18 C19 DOUB Y N 29 JPA C23 H231 SING N N 30 JPA C23 H232 SING N N 31 JPA C23 H233 SING N N 32 JPA C19 C20 SING Y N 33 JPA C19 H19 SING N N 34 JPA C20 C21 DOUB Y N 35 JPA C20 H20 SING N N 36 JPA C21 C22 SING Y N 37 JPA C21 H21 SING N N 38 JPA C22 H22 SING N N 39 # 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 JPA SMILES ACDLabs 10.04 "Clc3cc(Cl)ccc3Oc2ccc(c1ccccc1C)cc2O" JPA SMILES_CANONICAL CACTVS 3.341 "Cc1ccccc1c2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2" JPA SMILES CACTVS 3.341 "Cc1ccccc1c2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2" JPA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1c2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl" JPA SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1c2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl" JPA InChI InChI 1.03 "InChI=1S/C19H14Cl2O2/c1-12-4-2-3-5-15(12)13-6-8-19(17(22)10-13)23-18-9-7-14(20)11-16(18)21/h2-11,22H,1H3" JPA InChIKey InChI 1.03 VDWAWADVXJMBAA-UHFFFAOYSA-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 JPA "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2,4-dichlorophenoxy)-2'-methylbiphenyl-3-ol" JPA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2,4-dichlorophenoxy)-5-(2-methylphenyl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JPA "Create component" 2006-01-18 RCSB JPA "Modify aromatic_flag" 2011-06-04 RCSB JPA "Modify descriptor" 2011-06-04 RCSB #