data_JPN # _chem_comp.id JPN _chem_comp.name "2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 Cl2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-19 _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 373.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPN _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 JPN CL24 CL24 CL 0 0 N N N 9.846 101.212 28.605 5.412 1.375 -2.647 CL24 JPN 1 JPN C18 C18 C 0 1 Y N N 9.908 101.278 26.808 6.560 2.154 -1.622 C18 JPN 2 JPN C19 C19 C 0 1 Y N N 9.154 102.203 26.101 7.917 2.062 -1.933 C19 JPN 3 JPN C17 C17 C 0 1 Y N N 10.767 100.331 26.060 6.170 2.867 -0.502 C17 JPN 4 JPN C22 C22 C 0 1 Y N N 10.823 100.403 24.679 7.095 3.491 0.318 C22 JPN 5 JPN C21 C21 C 0 1 Y N N 10.042 101.345 24.017 8.452 3.398 0.007 C21 JPN 6 JPN C20 C20 C 0 1 Y N N 9.226 102.230 24.716 8.863 2.684 -1.118 C20 JPN 7 JPN CL25 CL25 CL 0 0 N N N 8.244 103.430 23.818 10.537 2.570 -1.500 CL25 JPN 8 JPN O16 O16 O 0 1 N N N 11.522 99.427 26.750 4.831 2.975 -0.169 O16 JPN 9 JPN C13 C13 C 0 1 Y N N 11.936 98.266 26.163 4.439 2.490 1.042 C13 JPN 10 JPN C14 C14 C 0 1 Y N N 11.105 97.164 26.021 4.629 1.139 1.334 C14 JPN 11 JPN C15 C15 C 0 1 Y N N 11.605 96.013 25.417 4.232 0.631 2.571 C15 JPN 12 JPN C10 C10 C 0 1 Y N N 12.931 95.929 24.993 3.649 1.479 3.500 C10 JPN 13 JPN C11 C11 C 0 1 Y N N 13.793 97.006 25.123 3.454 2.823 3.223 C11 JPN 14 JPN C12 C12 C 0 1 Y N N 13.337 98.175 25.708 3.851 3.332 1.986 C12 JPN 15 JPN O23 O23 O 0 1 N N N 14.155 99.242 25.861 3.660 4.652 1.712 O23 JPN 16 JPN C9 C9 C 0 1 N N N 13.428 94.666 24.342 3.221 0.929 4.837 C9 JPN 17 JPN C8 C8 C 0 1 N N N 12.540 94.477 23.122 4.287 0.977 5.943 C8 JPN 18 JPN C7 C7 C 0 1 N N N 13.248 93.681 22.034 3.837 0.386 7.296 C7 JPN 19 JPN C3 C3 C 0 1 Y N N 12.505 93.905 20.743 4.860 0.389 8.382 C3 JPN 20 JPN C4 C4 C 0 1 Y N N 12.870 93.215 19.596 5.715 -0.702 8.538 C4 JPN 21 JPN C5 C5 C 0 1 Y N N 12.176 93.432 18.412 6.671 -0.699 9.553 C5 JPN 22 JPN C6 C6 C 0 1 Y N N 11.128 94.340 18.383 6.773 0.395 10.412 C6 JPN 23 JPN C1 C1 C 0 1 Y N N 10.762 95.025 19.534 5.918 1.486 10.257 C1 JPN 24 JPN C2 C2 C 0 1 Y N N 11.452 94.807 20.717 4.961 1.483 9.241 C2 JPN 25 JPN H19 H19 H 0 1 N N N 8.515 102.898 26.626 8.239 1.505 -2.810 H19 JPN 26 JPN H22 H22 H 0 1 N N N 11.465 99.736 24.122 6.782 4.049 1.196 H22 JPN 27 JPN H21 H21 H 0 1 N N N 10.069 101.391 22.938 9.178 3.888 0.652 H21 JPN 28 JPN H14 H14 H 0 1 N N N 10.085 97.198 26.374 5.086 0.478 0.603 H14 JPN 29 JPN H15 H15 H 0 1 N N N 10.951 95.166 25.274 4.384 -0.423 2.790 H15 JPN 30 JPN H11 H11 H 0 1 N N N 14.812 96.934 24.771 2.997 3.481 3.957 H11 JPN 31 JPN HO23 HO23 H 0 0 N N N 14.347 99.365 26.783 3.489 5.143 2.531 HO23 JPN 32 JPN H91 1H9 H 0 1 N N N 13.344 93.810 25.027 2.926 -0.117 4.680 H91 JPN 33 JPN H92 2H9 H 0 1 N N N 14.492 94.734 24.070 2.316 1.442 5.187 H92 JPN 34 JPN H81 1H8 H 0 1 N N N 12.273 95.466 22.721 5.140 0.382 5.590 H81 JPN 35 JPN H82 2H8 H 0 1 N N N 11.643 93.920 23.430 4.666 1.997 6.075 H82 JPN 36 JPN H71 1H7 H 0 1 N N N 13.247 92.611 22.289 2.919 0.908 7.615 H71 JPN 37 JPN H72 2H7 H 0 1 N N N 14.293 94.009 21.937 3.525 -0.657 7.122 H72 JPN 38 JPN H4 H4 H 0 1 N N N 13.690 92.512 19.623 5.643 -1.558 7.873 H4 JPN 39 JPN H5 H5 H 0 1 N N N 12.452 92.895 17.517 7.337 -1.548 9.674 H5 JPN 40 JPN H6 H6 H 0 1 N N N 10.594 94.515 17.461 7.518 0.397 11.203 H6 JPN 41 JPN H1 H1 H 0 1 N N N 9.941 95.726 19.508 5.997 2.338 10.926 H1 JPN 42 JPN H2 H2 H 0 1 N N N 11.170 95.338 21.615 4.299 2.338 9.128 H2 JPN 43 # 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 JPN CL24 C18 SING N N 1 JPN C18 C17 DOUB Y N 2 JPN C18 C19 SING Y N 3 JPN C19 C20 DOUB Y N 4 JPN C19 H19 SING N N 5 JPN C17 C22 SING Y N 6 JPN C17 O16 SING N N 7 JPN C22 C21 DOUB Y N 8 JPN C22 H22 SING N N 9 JPN C21 C20 SING Y N 10 JPN C21 H21 SING N N 11 JPN C20 CL25 SING N N 12 JPN O16 C13 SING N N 13 JPN C13 C12 DOUB Y N 14 JPN C13 C14 SING Y N 15 JPN C14 C15 DOUB Y N 16 JPN C14 H14 SING N N 17 JPN C15 C10 SING Y N 18 JPN C15 H15 SING N N 19 JPN C10 C9 SING N N 20 JPN C10 C11 DOUB Y N 21 JPN C11 C12 SING Y N 22 JPN C11 H11 SING N N 23 JPN C12 O23 SING N N 24 JPN O23 HO23 SING N N 25 JPN C9 C8 SING N N 26 JPN C9 H91 SING N N 27 JPN C9 H92 SING N N 28 JPN C8 C7 SING N N 29 JPN C8 H81 SING N N 30 JPN C8 H82 SING N N 31 JPN C7 C3 SING N N 32 JPN C7 H71 SING N N 33 JPN C7 H72 SING N N 34 JPN C3 C4 DOUB Y N 35 JPN C3 C2 SING Y N 36 JPN C4 C5 SING Y N 37 JPN C4 H4 SING N N 38 JPN C5 C6 DOUB Y N 39 JPN C5 H5 SING N N 40 JPN C6 C1 SING Y N 41 JPN C6 H6 SING N N 42 JPN C1 C2 DOUB Y N 43 JPN C1 H1 SING N N 44 JPN C2 H2 SING N N 45 # 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 JPN SMILES ACDLabs 10.04 "Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCCc2ccccc2" JPN SMILES_CANONICAL CACTVS 3.341 "Oc1cc(CCCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl" JPN SMILES CACTVS 3.341 "Oc1cc(CCCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl" JPN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl" JPN SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl" JPN InChI InChI 1.03 "InChI=1S/C21H18Cl2O2/c22-17-10-12-20(18(23)14-17)25-21-11-9-16(13-19(21)24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-14,24H,4,7-8H2" JPN InChIKey InChI 1.03 MJRPBNSOVIMDHN-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 JPN "SYSTEMATIC NAME" ACDLabs 10.04 "2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol" JPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)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 JPN "Create component" 2007-01-19 RCSB JPN "Modify descriptor" 2011-06-04 RCSB #