data_JPL
# 
_chem_comp.id                                    JPL 
_chem_comp.name                                  5-(cyclohexa-1,5-dien-1-ylmethyl)-2-(2,4-dichlorophenoxy)phenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 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                     2008-12-30 
_chem_comp.pdbx_modified_date                    2009-01-16 
_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                        347.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JPL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3FNG 
_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 
JPL C2   C2   C  0 1 Y N N 27.847 48.783 -11.549 -0.460 -1.576 -1.013 C2   JPC 1  
JPL C3   C3   C  0 1 Y N N 26.637 48.832 -12.228 0.160  -1.648 0.231  C3   JPC 2  
JPL C4   C4   C  0 1 Y N N 26.585 48.358 -13.529 -0.609 -1.673 1.384  C4   JPC 3  
JPL C5   C5   C  0 1 Y N N 27.727 47.857 -14.150 -1.988 -1.625 1.296  C5   JPC 4  
JPL C7   C7   C  0 1 Y N N 23.795 50.961 -11.233 3.590  -0.536 0.180  C7   JPC 5  
JPL C8   C8   C  0 1 Y N N 25.013 50.591 -11.808 2.203  -0.526 0.217  C8   JPC 6  
JPL C9   C9   C  0 1 Y N N 25.715 51.505 -12.610 1.518  0.678  0.154  C9   JPC 7  
JPL C10  C10  C  0 1 Y N N 25.199 52.786 -12.841 2.217  1.865  0.053  C10  JPC 8  
JPL C11  C11  C  0 1 Y N N 23.979 53.189 -12.281 3.600  1.854  0.016  C11  JPC 9  
JPL C12  C12  C  0 1 Y N N 23.289 52.265 -11.474 4.286  0.654  0.079  C12  JPC 10 
JPL C15  C15  C  0 1 N N N 32.866 50.022 -16.471 -6.154 2.257  0.096  C15  JPC 11 
JPL C16  C16  C  0 1 N N N 31.622 50.394 -15.798 -5.505 1.718  1.344  C16  JPC 12 
JPL C18  C18  C  0 1 N N N 30.152 47.255 -14.158 -4.107 -1.501 -0.030 C18  JPC 13 
JPL C19  C19  C  0 1 N N N 32.024 47.698 -15.702 -4.789 0.586  -1.135 C19  JPC 14 
JPL O2   O2   O  0 1 N N N 27.897 49.244 -10.282 0.290  -1.552 -2.147 O2   JPC 15 
JPL C1   C1   C  0 1 Y N N 29.005 48.284 -12.156 -1.842 -1.534 -1.094 C1   JPC 16 
JPL C6   C6   C  0 1 Y N N 28.942 47.831 -13.472 -2.603 -1.553 0.060  C6   JPC 17 
JPL C13  C13  C  0 1 N N N 30.991 48.202 -14.986 -4.562 -0.065 0.000  C13  JPC 18 
JPL C14  C14  C  0 1 N N N 32.137 48.650 -17.173 -5.242 2.022  -1.107 C14  JPC 19 
JPL C17  C17  C  0 1 N N N 30.917 49.580 -14.948 -4.757 0.621  1.288  C17  JPC 20 
JPL O1   O1   O  0 1 N N N 25.500 49.323 -11.602 1.516  -1.695 0.315  O1   JPC 21 
JPL CL1  CL1  CL 0 0 N N N 23.042 49.952 -10.374 4.451  -2.041 0.266  CL1  JPC 22 
JPL CL5  CL5  CL 0 0 N N N 23.443 54.598 -12.590 4.476  3.347  -0.110 CL5  JPC 23 
JPL H4   H4   H  0 1 N N N 25.649 48.377 -14.067 -0.131 -1.729 2.351  H4   JPC 24 
JPL H5   H5   H  0 1 N N N 27.669 47.487 -15.163 -2.586 -1.644 2.195  H5   JPC 25 
JPL H9   H9   H  0 1 N N N 26.658 51.218 -13.051 0.438  0.688  0.182  H9   JPC 26 
JPL H10  H10  H  0 1 N N N 25.751 53.476 -13.462 1.684  2.803  0.003  H10  JPC 27 
JPL H12  H12  H  0 1 N N N 22.350 52.556 -11.027 5.366  0.647  0.050  H12  JPC 28 
JPL H15  H15  H  0 1 N N N 33.271 50.764 -17.175 -7.105 1.749  -0.066 H15  JPC 29 
JPL H15A H15A H  0 0 N N N 33.782 49.897 -15.875 -6.331 3.326  0.213  H15A JPC 30 
JPL H16  H16  H  0 1 N N N 31.229 51.383 -15.984 -5.649 2.224  2.287  H16  JPC 31 
JPL H18  H18  H  0 1 N N N 30.806 46.850 -13.371 -4.431 -1.966 -0.960 H18  JPC 32 
JPL H18A H18A H  0 0 N N N 29.756 46.519 -14.873 -4.540 -2.037 0.815  H18A JPC 33 
JPL H19  H19  H  0 1 N N N 32.657 46.869 -15.422 -4.648 0.084  -2.081 H19  JPC 34 
JPL HO2  HO2  H  0 1 N N N 27.909 48.511 -9.678  0.479  -2.428 -2.513 HO2  JPC 35 
JPL H1   H1   H  0 1 N N N 29.937 48.250 -11.611 -2.325 -1.477 -2.058 H1   JPC 36 
JPL H14  H14  H  0 1 N N N 31.166 48.854 -17.648 -5.786 2.248  -2.024 H14  JPC 37 
JPL H14A H14A H  0 0 N N N 32.672 48.188 -18.016 -4.372 2.675  -1.034 H14A JPC 38 
JPL H17  H17  H  0 1 N N N 30.273 50.040 -14.213 -4.294 0.235  2.183  H17  JPC 39 
# 
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 
JPL C2  C3   DOUB Y N 1  
JPL C2  O2   SING N N 2  
JPL C2  C1   SING Y N 3  
JPL C3  C4   SING Y N 4  
JPL C3  O1   SING N N 5  
JPL C4  C5   DOUB Y N 6  
JPL C5  C6   SING N N 7  
JPL C7  C8   DOUB Y N 8  
JPL C7  C12  SING N N 9  
JPL C7  CL1  SING Y N 10 
JPL C8  C9   SING Y N 11 
JPL C8  O1   SING N N 12 
JPL C9  C10  DOUB Y N 13 
JPL C10 C11  SING N N 14 
JPL C11 C12  DOUB Y N 15 
JPL C11 CL5  SING N N 16 
JPL C15 C16  SING Y N 17 
JPL C15 C14  SING N N 18 
JPL C16 C17  DOUB Y N 19 
JPL C18 C6   SING N N 20 
JPL C18 C13  SING N N 21 
JPL C19 C13  DOUB N N 22 
JPL C19 C14  SING N N 23 
JPL C1  C6   DOUB N N 24 
JPL C13 C17  SING N N 25 
JPL C4  H4   SING N N 26 
JPL C5  H5   SING N N 27 
JPL C9  H9   SING N N 28 
JPL C10 H10  SING N N 29 
JPL C12 H12  SING N N 30 
JPL C15 H15  SING N N 31 
JPL C15 H15A SING N N 32 
JPL C16 H16  SING N N 33 
JPL C18 H18  SING N N 34 
JPL C18 H18A SING N N 35 
JPL C19 H19  SING Y N 36 
JPL O2  HO2  SING N N 37 
JPL C1  H1   SING N N 38 
JPL C14 H14  SING N N 39 
JPL C14 H14A SING N N 40 
JPL C17 H17  SING N N 41 
# 
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 
JPL SMILES           ACDLabs              10.04 Clc3ccc(Oc1ccc(cc1O)CC=2C=CCCC=2)c(Cl)c3                                                                            
JPL InChI            InChI                1.02b InChI=1/C19H16Cl2O2/c20-15-7-9-18(16(21)12-15)23-19-8-6-14(11-17(19)22)10-13-4-2-1-3-5-13/h2,4-9,11-12,22H,1,3,10H2 
JPL InChIKey         InChI                1.02b PCLKIEFQUKGRMB-UHFFFAOYAY                                                                                           
JPL SMILES_CANONICAL CACTVS               3.341 Oc1cc(CC2=CCCC=C2)ccc1Oc3ccc(Cl)cc3Cl                                                                               
JPL SMILES           CACTVS               3.341 Oc1cc(CC2=CCCC=C2)ccc1Oc3ccc(Cl)cc3Cl                                                                               
JPL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1CC2=CCCC=C2)O)Oc3ccc(cc3Cl)Cl                                                                             
JPL SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1CC2=CCCC=C2)O)Oc3ccc(cc3Cl)Cl                                                                             
# 
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 
JPL "SYSTEMATIC NAME" ACDLabs              10.04 5-(cyclohexa-1,5-dien-1-ylmethyl)-2-(2,4-dichlorophenoxy)phenol 
JPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(1-cyclohexa-1,5-dienylmethyl)-2-(2,4-dichlorophenoxy)phenol  
# 
