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 
# 
