data_Q97
# 
_chem_comp.id                                    Q97 
_chem_comp.name                                  "4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-20 
_chem_comp.pdbx_modified_date                    2012-01-06 
_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                        360.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q97 
_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        3Q97 
_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 
Q97 CAA  CAA  C 0 1 N N N 19.793 -0.079 36.183 5.165  4.398  0.561  CAA  Q97 1  
Q97 CAB  CAB  C 0 1 N N N 14.824 9.132  33.363 -2.164 -2.861 1.749  CAB  Q97 2  
Q97 OAC  OAC  O 0 1 N N N 20.406 5.634  31.157 4.361  -3.589 -0.425 OAC  Q97 3  
Q97 OAD  OAD  O 0 1 N N N 10.242 6.221  36.969 -6.364 1.634  -0.115 OAD  Q97 4  
Q97 CAE  CAE  C 0 1 Y N N 18.036 5.519  31.104 2.404  -3.255 0.885  CAE  Q97 5  
Q97 CAF  CAF  C 0 1 Y N N 19.149 6.560  32.969 2.492  -2.486 -1.396 CAF  Q97 6  
Q97 CAG  CAG  C 0 1 Y N N 11.583 6.248  35.001 -4.245 1.494  0.956  CAG  Q97 7  
Q97 CAH  CAH  C 0 1 Y N N 12.602 5.960  37.165 -4.631 0.365  -1.135 CAH  Q97 8  
Q97 CAI  CAI  C 0 1 Y N N 16.772 2.709  35.529 1.293  2.303  -1.332 CAI  Q97 9  
Q97 CAJ  CAJ  C 0 1 Y N N 18.391 4.471  35.744 1.969  1.664  0.888  CAJ  Q97 10 
Q97 CAK  CAK  C 0 1 Y N N 16.809 5.789  31.689 1.119  -2.774 1.004  CAK  Q97 11 
Q97 CAL  CAL  C 0 1 Y N N 17.919 6.827  33.562 1.207  -2.001 -1.288 CAL  Q97 12 
Q97 CAM  CAM  C 0 1 Y N N 12.834 6.170  34.404 -2.950 1.022  0.976  CAM  Q97 13 
Q97 CAN  CAN  C 0 1 Y N N 13.854 5.881  36.566 -3.337 -0.111 -1.122 CAN  Q97 14 
Q97 CAO  CAO  C 0 1 Y N N 15.825 3.633  35.103 0.235  1.422  -1.268 CAO  Q97 15 
Q97 CAP  CAP  C 0 1 Y N N 17.444 5.398  35.316 0.913  0.781  0.960  CAP  Q97 16 
Q97 CAQ  CAQ  C 0 1 N N N 18.635 0.879  35.895 4.058  3.374  0.820  CAQ  Q97 17 
Q97 CAR  CAR  C 0 1 N N N 14.527 7.712  32.872 -2.010 -2.580 0.253  CAR  Q97 18 
Q97 OAS  OAS  O 0 1 N N N 18.997 2.222  36.271 3.204  3.297  -0.322 OAS  Q97 19 
Q97 CAT  CAT  C 0 1 N N N 15.505 6.689  33.466 -0.864 -1.626 0.037  CAT  Q97 20 
Q97 CAU  CAU  C 0 1 N N N 15.208 5.901  34.565 -1.097 -0.293 -0.047 CAU  Q97 21 
Q97 CAV  CAV  C 0 1 Y N N 19.207 5.904  31.741 3.094  -3.113 -0.313 CAV  Q97 22 
Q97 CAW  CAW  C 0 1 Y N N 11.467 6.141  36.383 -5.089 1.167  -0.098 CAW  Q97 23 
Q97 CAX  CAX  C 0 1 Y N N 18.059 3.125  35.850 2.162  2.427  -0.256 CAX  Q97 24 
Q97 CAY  CAY  C 0 1 Y N N 16.751 6.445  32.911 0.508  -2.141 -0.084 CAY  Q97 25 
Q97 CAZ  CAZ  C 0 1 Y N N 13.968 5.992  35.185 -2.487 0.215  -0.064 CAZ  Q97 26 
Q97 CBA  CBA  C 0 1 Y N N 16.157 4.978  34.997 0.038  0.654  -0.119 CBA  Q97 27 
Q97 HAA  HAA  H 0 1 N N N 19.506 -1.100 35.892 5.817  4.457  1.432  HAA  Q97 28 
Q97 HAAA HAAA H 0 0 N N N 20.677 0.231  35.607 5.747  4.092  -0.308 HAAA Q97 29 
Q97 HAAB HAAB H 0 0 N N N 20.029 -0.056 37.257 4.720  5.375  0.373  HAAB Q97 30 
Q97 HAB  HAB  H 0 1 N N N 14.104 9.833  32.916 -3.064 -3.453 1.917  HAB  Q97 31 
Q97 HABA HABA H 0 0 N N N 14.737 9.166  34.459 -1.294 -3.413 2.106  HABA Q97 32 
Q97 HABB HABB H 0 0 N N N 15.844 9.416  33.067 -2.243 -1.918 2.290  HABB Q97 33 
Q97 HOAC HOAC H 0 0 N N N 21.108 5.957  31.710 4.412  -4.505 -0.732 HOAC Q97 34 
Q97 HOAD HOAD H 0 0 N N N 10.334 6.130  37.910 -6.465 2.488  -0.557 HOAD Q97 35 
Q97 HAE  HAE  H 0 1 N N N 18.081 5.009  30.153 2.879  -3.740 1.725  HAE  Q97 36 
Q97 HAF  HAF  H 0 1 N N N 20.061 6.862  33.462 3.032  -2.378 -2.325 HAF  Q97 37 
Q97 HAG  HAG  H 0 1 N N N 10.702 6.391  34.394 -4.606 2.114  1.763  HAG  Q97 38 
Q97 HAH  HAH  H 0 1 N N N 12.511 5.881  38.238 -5.290 0.113  -1.953 HAH  Q97 39 
Q97 HAI  HAI  H 0 1 N N N 16.507 1.665  35.611 1.449  2.895  -2.222 HAI  Q97 40 
Q97 HAJ  HAJ  H 0 1 N N N 19.389 4.799  35.995 2.647  1.763  1.723  HAJ  Q97 41 
Q97 HAK  HAK  H 0 1 N N N 15.897 5.489  31.194 0.584  -2.885 1.935  HAK  Q97 42 
Q97 HAL  HAL  H 0 1 N N N 17.872 7.326  34.519 0.740  -1.513 -2.131 HAL  Q97 43 
Q97 HAM  HAM  H 0 1 N N N 12.925 6.248  33.331 -2.295 1.277  1.796  HAM  Q97 44 
Q97 HAN  HAN  H 0 1 N N N 14.736 5.734  37.172 -2.982 -0.734 -1.929 HAN  Q97 45 
Q97 HAO  HAO  H 0 1 N N N 14.827 3.304  34.853 -0.440 1.327  -2.105 HAO  Q97 46 
Q97 HAP  HAP  H 0 1 N N N 17.709 6.442  35.232 0.764  0.187  1.850  HAP  Q97 47 
Q97 HAQ  HAQ  H 0 1 N N N 18.402 0.854  34.820 4.504  2.397  1.007  HAQ  Q97 48 
Q97 HAQA HAQA H 0 0 N N N 17.753 0.566  36.473 3.477  3.681  1.689  HAQA Q97 49 
Q97 HAR  HAR  H 0 1 N N N 13.505 7.440  33.175 -1.811 -3.513 -0.273 HAR  Q97 50 
Q97 HARA HARA H 0 0 N N N 14.617 7.691  31.776 -2.929 -2.136 -0.129 HARA Q97 51 
# 
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 
Q97 CAA CAQ  SING N N 1  
Q97 CAB CAR  SING N N 2  
Q97 OAC CAV  SING N N 3  
Q97 OAD CAW  SING N N 4  
Q97 CAE CAK  DOUB Y N 5  
Q97 CAE CAV  SING Y N 6  
Q97 CAF CAL  SING Y N 7  
Q97 CAF CAV  DOUB Y N 8  
Q97 CAG CAM  DOUB Y N 9  
Q97 CAG CAW  SING Y N 10 
Q97 CAH CAN  SING Y N 11 
Q97 CAH CAW  DOUB Y N 12 
Q97 CAI CAO  DOUB Y N 13 
Q97 CAI CAX  SING Y N 14 
Q97 CAJ CAP  SING Y N 15 
Q97 CAJ CAX  DOUB Y N 16 
Q97 CAK CAY  SING Y N 17 
Q97 CAL CAY  DOUB Y N 18 
Q97 CAM CAZ  SING Y N 19 
Q97 CAN CAZ  DOUB Y N 20 
Q97 CAO CBA  SING Y N 21 
Q97 CAP CBA  DOUB Y N 22 
Q97 CAQ OAS  SING N N 23 
Q97 CAR CAT  SING N N 24 
Q97 OAS CAX  SING N N 25 
Q97 CAT CAU  DOUB N N 26 
Q97 CAT CAY  SING N N 27 
Q97 CAU CAZ  SING N N 28 
Q97 CAU CBA  SING N N 29 
Q97 CAA HAA  SING N N 30 
Q97 CAA HAAA SING N N 31 
Q97 CAA HAAB SING N N 32 
Q97 CAB HAB  SING N N 33 
Q97 CAB HABA SING N N 34 
Q97 CAB HABB SING N N 35 
Q97 OAC HOAC SING N N 36 
Q97 OAD HOAD SING N N 37 
Q97 CAE HAE  SING N N 38 
Q97 CAF HAF  SING N N 39 
Q97 CAG HAG  SING N N 40 
Q97 CAH HAH  SING N N 41 
Q97 CAI HAI  SING N N 42 
Q97 CAJ HAJ  SING N N 43 
Q97 CAK HAK  SING N N 44 
Q97 CAL HAL  SING N N 45 
Q97 CAM HAM  SING N N 46 
Q97 CAN HAN  SING N N 47 
Q97 CAO HAO  SING N N 48 
Q97 CAP HAP  SING N N 49 
Q97 CAQ HAQ  SING N Z 50 
Q97 CAQ HAQA SING N N 51 
Q97 CAR HAR  SING N N 52 
Q97 CAR HARA SING N N 53 
# 
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 
Q97 SMILES           ACDLabs              12.01 "O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccc(O)cc3)CC)CC"                                                                                     
Q97 SMILES_CANONICAL CACTVS               3.370 "CCOc1ccc(cc1)C(=C(/CC)c2ccc(O)cc2)/c3ccc(O)cc3"                                                                                       
Q97 SMILES           CACTVS               3.370 "CCOc1ccc(cc1)C(=C(CC)c2ccc(O)cc2)c3ccc(O)cc3"                                                                                         
Q97 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCC)/c3ccc(cc3)O"                                                                                     
Q97 SMILES           "OpenEye OEToolkits" 1.7.0 "CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCC)c3ccc(cc3)O"                                                                                         
Q97 InChI            InChI                1.03  "InChI=1S/C24H24O3/c1-3-23(17-5-11-20(25)12-6-17)24(18-7-13-21(26)14-8-18)19-9-15-22(16-10-19)27-4-2/h5-16,25-26H,3-4H2,1-2H3/b24-23-" 
Q97 InChIKey         InChI                1.03  ARCUKWDDBMOVTN-VHXPQNKSSA-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 
Q97 "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol"          
Q97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[(Z)-1-(4-ethoxyphenyl)-1-(4-hydroxyphenyl)but-1-en-2-yl]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 
Q97 "Create component"     2011-01-20 RCSB 
Q97 "Modify aromatic_flag" 2011-06-04 RCSB 
Q97 "Modify descriptor"    2011-06-04 RCSB 
# 
