data_JPJ # _chem_comp.id JPJ _chem_comp.name "2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 Cl2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-31 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 359.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 JPJ CL20 CL20 CL 0 0 N N N 50.842 88.793 36.001 -5.103 -4.532 0.856 CL20 JPJ 1 JPJ C15 C15 C 0 1 Y N N 51.628 89.671 34.657 -5.366 -3.079 1.749 C15 JPJ 2 JPJ C16 C16 C 0 1 Y N N 52.655 89.049 33.955 -6.168 -2.081 1.197 C16 JPJ 3 JPJ C17 C17 C 0 1 Y N N 53.291 89.726 32.914 -6.394 -0.899 1.902 C17 JPJ 4 JPJ CL21 CL21 CL 0 0 N N N 54.601 88.866 32.076 -7.384 0.334 1.222 CL21 JPJ 5 JPJ C22 C22 C 0 1 Y N N 52.927 91.029 32.572 -5.817 -0.715 3.159 C22 JPJ 6 JPJ C19 C19 C 0 1 Y N N 51.902 91.648 33.275 -5.015 -1.713 3.710 C19 JPJ 7 JPJ C14 C14 C 0 1 Y N N 51.254 90.958 34.324 -4.801 -2.881 2.997 C14 JPJ 8 JPJ O13 O13 O 0 1 N N N 50.252 91.537 35.049 -4.000 -3.854 3.569 O13 JPJ 9 JPJ C2 C2 C 0 1 Y N N 49.907 92.851 34.797 -2.713 -3.520 3.866 C2 JPJ 10 JPJ C1 C1 C 0 1 Y N N 49.034 93.170 33.747 -2.248 -3.590 5.179 C1 JPJ 11 JPJ O22 O22 O 0 1 N N N 48.554 92.159 32.953 -3.074 -3.994 6.185 O22 JPJ 12 JPJ C3 C3 C 0 1 Y N N 50.442 93.877 35.596 -1.859 -3.105 2.845 C3 JPJ 13 JPJ C4 C4 C 0 1 Y N N 50.094 95.206 35.353 -0.539 -2.760 3.136 C4 JPJ 14 JPJ C5 C5 C 0 1 Y N N 49.228 95.551 34.302 -0.091 -2.834 4.446 C5 JPJ 15 JPJ C6 C6 C 0 1 Y N N 48.677 94.520 33.524 -0.929 -3.245 5.471 C6 JPJ 16 JPJ C7 C7 C 0 1 N N N 48.807 96.996 34.041 1.337 -2.461 4.761 C7 JPJ 17 JPJ C18 C18 C 0 1 N N N 49.821 98.099 34.319 1.512 -0.967 5.101 C18 JPJ 18 JPJ C28 C28 C 0 1 Y N N 51.002 98.041 33.373 2.920 -0.572 5.395 C28 JPJ 19 JPJ C27 C27 C 0 1 Y N N 50.897 98.543 32.078 3.402 -0.632 6.702 C27 JPJ 20 JPJ C26 C26 C 0 1 Y N N 51.971 98.491 31.180 4.719 -0.263 6.978 C26 JPJ 21 JPJ C25 C25 C 0 1 Y N N 53.172 97.930 31.605 5.553 0.167 5.946 C25 JPJ 22 JPJ C24 C24 C 0 1 Y N N 53.282 97.434 32.916 5.071 0.227 4.638 C24 JPJ 23 JPJ C23 C23 C 0 1 Y N N 52.197 97.480 33.799 3.754 -0.143 4.363 C23 JPJ 24 JPJ H16 H16 H 0 1 N N N 52.959 88.046 34.215 -6.619 -2.223 0.217 H16 JPJ 25 JPJ H22 H22 H 0 1 N N N 53.435 91.548 31.773 -5.984 0.201 3.719 H22 JPJ 26 JPJ H19 H19 H 0 1 N N N 51.601 92.654 33.021 -4.568 -1.563 4.690 H19 JPJ 27 JPJ HO22 HO22 H 0 0 N N N 48.443 92.478 32.065 -3.563 -3.236 6.542 HO22 JPJ 28 JPJ H3 H3 H 0 1 N N N 51.123 93.636 36.399 -2.215 -3.048 1.820 H3 JPJ 29 JPJ H4 H4 H 0 1 N N N 50.498 95.984 35.984 0.120 -2.438 2.334 H4 JPJ 30 JPJ H6 H6 H 0 1 N N N 47.970 94.762 32.744 -0.568 -3.300 6.495 H6 JPJ 31 JPJ H71 1H7 H 0 1 N N N 48.552 97.063 32.973 1.672 -3.073 5.609 H71 JPJ 32 JPJ H72 2H7 H 0 1 N N N 47.989 97.182 34.753 1.988 -2.736 3.922 H72 JPJ 33 JPJ H181 1H18 H 0 0 N N N 50.191 97.984 35.349 0.882 -0.736 5.976 H181 JPJ 34 JPJ H182 2H18 H 0 0 N N N 49.318 99.067 34.175 1.097 -0.352 4.284 H182 JPJ 35 JPJ H27 H27 H 0 1 N N N 49.964 98.983 31.758 2.760 -0.966 7.513 H27 JPJ 36 JPJ H26 H26 H 0 1 N N N 51.869 98.879 30.177 5.095 -0.310 7.996 H26 JPJ 37 JPJ H25 H25 H 0 1 N N N 54.015 97.876 30.932 6.578 0.454 6.160 H25 JPJ 38 JPJ H24 H24 H 0 1 N N N 54.219 97.011 33.247 5.721 0.561 3.835 H24 JPJ 39 JPJ H23 H23 H 0 1 N N N 52.289 97.084 34.799 3.387 -0.092 3.341 H23 JPJ 40 # 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 JPJ CL20 C15 SING N N 1 JPJ C15 C16 DOUB Y N 2 JPJ C15 C14 SING Y N 3 JPJ C16 C17 SING Y N 4 JPJ C16 H16 SING N N 5 JPJ C17 CL21 SING N N 6 JPJ C17 C22 DOUB Y N 7 JPJ C22 C19 SING Y N 8 JPJ C22 H22 SING N N 9 JPJ C19 C14 DOUB Y N 10 JPJ C19 H19 SING N N 11 JPJ C14 O13 SING N N 12 JPJ O13 C2 SING N N 13 JPJ C2 C1 SING Y N 14 JPJ C2 C3 DOUB Y N 15 JPJ C1 O22 SING N N 16 JPJ C1 C6 DOUB Y N 17 JPJ O22 HO22 SING N N 18 JPJ C3 C4 SING Y N 19 JPJ C3 H3 SING N N 20 JPJ C4 C5 DOUB Y N 21 JPJ C4 H4 SING N N 22 JPJ C5 C6 SING Y N 23 JPJ C5 C7 SING N N 24 JPJ C6 H6 SING N N 25 JPJ C7 C18 SING N N 26 JPJ C7 H71 SING N N 27 JPJ C7 H72 SING N N 28 JPJ C18 C28 SING N N 29 JPJ C18 H181 SING N N 30 JPJ C18 H182 SING N N 31 JPJ C28 C27 DOUB Y N 32 JPJ C28 C23 SING Y N 33 JPJ C27 C26 SING Y N 34 JPJ C27 H27 SING N N 35 JPJ C26 C25 DOUB Y N 36 JPJ C26 H26 SING N N 37 JPJ C25 C24 SING Y N 38 JPJ C25 H25 SING N N 39 JPJ C24 C23 DOUB Y N 40 JPJ C24 H24 SING N N 41 JPJ C23 H23 SING N N 42 # 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 JPJ SMILES ACDLabs 10.04 "Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCc2ccccc2" JPJ SMILES_CANONICAL CACTVS 3.341 "Oc1cc(CCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl" JPJ SMILES CACTVS 3.341 "Oc1cc(CCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl" JPJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl" JPJ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl" JPJ InChI InChI 1.03 "InChI=1S/C20H16Cl2O2/c21-16-9-11-19(17(22)13-16)24-20-10-8-15(12-18(20)23)7-6-14-4-2-1-3-5-14/h1-5,8-13,23H,6-7H2" JPJ InChIKey InChI 1.03 SOSAEWQXZFTNAQ-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 JPJ "SYSTEMATIC NAME" ACDLabs 10.04 "2-(2,4-dichlorophenoxy)-5-(2-phenylethyl)phenol" JPJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2,4-dichlorophenoxy)-5-phenethyl-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 JPJ "Create component" 2007-01-31 RCSB JPJ "Modify descriptor" 2011-06-04 RCSB #