data_EQO
# 
_chem_comp.id                                    EQO 
_chem_comp.name                                  "4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H24 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-11-16 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        404.500 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EQO 
_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        3KMZ 
_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 
EQO CAA  CAA  C 0 1 N N N -44.314 39.519 -7.123  4.288  3.414  -1.525 CAA  EQO 1  
EQO CAB  CAB  C 0 1 N N N -44.555 38.981 -9.533  3.517  5.028  0.218  CAB  EQO 2  
EQO OAC  OAC  O 0 1 N N N -33.514 46.444 -11.883 -8.596 -0.466 -0.096 OAC  EQO 3  
EQO OAD  OAD  O 0 1 N N N -32.540 44.557 -12.237 -7.629 -2.421 0.317  OAD  EQO 4  
EQO CAE  CAE  C 0 1 N N N -39.699 37.590 -7.510  3.629  -0.685 0.251  CAE  EQO 5  
EQO CAF  CAF  C 0 1 N N N -38.626 37.321 -7.040  3.663  -1.852 0.131  CAF  EQO 6  
EQO CAG  CAG  C 0 1 N N N -37.903 42.150 -9.566  -2.518 1.558  -0.110 CAG  EQO 7  
EQO CAH  CAH  C 0 1 N N N -39.157 42.566 -9.361  -1.386 0.861  0.084  CAH  EQO 8  
EQO CAI  CAI  C 0 1 N N N -41.956 37.223 -7.625  4.698  1.422  0.727  CAI  EQO 9  
EQO CAJ  CAJ  C 0 1 Y N N -34.937 36.217 -5.615  3.785  -6.030 -0.300 CAJ  EQO 10 
EQO CAK  CAK  C 0 1 Y N N -35.601 35.418 -6.552  4.935  -5.339 0.041  CAK  EQO 11 
EQO CAL  CAL  C 0 1 Y N N -35.548 37.383 -5.156  2.596  -5.352 -0.500 CAL  EQO 12 
EQO CAM  CAM  C 0 1 Y N N -36.858 35.791 -7.040  4.903  -3.968 0.184  CAM  EQO 13 
EQO CAN  CAN  C 0 1 Y N N -36.810 37.759 -5.638  2.548  -3.980 -0.360 CAN  EQO 14 
EQO CAO  CAO  C 0 1 Y N N -36.879 44.448 -10.083 -5.000 1.599  -0.262 CAO  EQO 15 
EQO CAP  CAP  C 0 1 Y N N -35.703 42.406 -10.574 -3.880 -0.502 0.186  CAP  EQO 16 
EQO CAQ  CAQ  C 0 1 Y N N -41.531 42.000 -9.309  -0.020 2.920  -0.212 CAQ  EQO 17 
EQO CAR  CAR  C 0 1 Y N N -35.795 45.173 -10.629 -6.208 0.964  -0.218 CAR  EQO 18 
EQO CAS  CAS  C 0 1 Y N N -34.634 43.114 -11.103 -5.088 -1.137 0.231  CAS  EQO 19 
EQO CAT  CAT  C 0 1 Y N N -42.606 41.147 -9.092  1.200  3.563  -0.260 CAT  EQO 20 
EQO CAU  CAU  C 0 1 Y N N -40.003 40.299 -8.557  1.097  0.823  0.235  CAU  EQO 21 
EQO CAV  CAV  C 0 1 N N N -43.256 37.649 -7.903  4.661  2.916  0.891  CAV  EQO 22 
EQO CAW  CAW  C 0 1 N N N -33.492 45.211 -11.761 -7.572 -1.096 0.079  CAW  EQO 23 
EQO CAX  CAX  C 0 1 N N N -40.864 38.052 -7.817  3.588  0.739  0.397  CAX  EQO 24 
EQO CAY  CAY  C 0 1 Y N N -37.463 36.970 -6.587  3.705  -3.276 -0.016 CAY  EQO 25 
EQO CAZ  CAZ  C 0 1 Y N N -36.813 43.051 -10.036 -3.821 0.874  -0.061 CAZ  EQO 26 
EQO CBA  CBA  C 0 1 Y N N -40.234 41.598 -9.024  -0.082 1.545  0.035  CBA  EQO 27 
EQO CBB  CBB  C 0 1 Y N N -34.668 44.503 -11.137 -6.267 -0.411 0.030  CBB  EQO 28 
EQO CBC  CBC  C 0 1 Y N N -41.090 39.434 -8.336  2.318  1.480  0.186  CBC  EQO 29 
EQO CBD  CBD  C 0 1 Y N N -42.407 39.852 -8.609  2.368  2.853  -0.063 CBD  EQO 30 
EQO CBE  CBE  C 0 1 N N N -43.585 38.995 -8.357  3.703  3.547  -0.117 CBE  EQO 31 
EQO HAA  HAA  H 0 1 N N N -43.623 39.534 -6.267  5.252  3.921  -1.567 HAA  EQO 32 
EQO HAAA HAAA H 0 0 N N N -44.678 40.539 -7.318  4.422  2.359  -1.765 HAAA EQO 33 
EQO HAAB HAAB H 0 0 N N N -45.167 38.863 -6.895  3.607  3.868  -2.245 HAAB EQO 34 
EQO HAB  HAB  H 0 1 N N N -44.040 38.605 -10.429 2.836  5.481  -0.503 HAB  EQO 35 
EQO HABA HABA H 0 0 N N N -45.407 38.326 -9.298  3.100  5.124  1.220  HABA EQO 36 
EQO HABB HABB H 0 0 N N N -44.918 40.002 -9.721  4.481  5.535  0.175  HABB EQO 37 
EQO HAG  HAG  H 0 1 N N N -37.669 41.112 -9.382  -2.473 2.620  -0.301 HAG  EQO 38 
EQO HAH  HAH  H 0 1 N N N -39.390 43.617 -9.441  -1.431 -0.201 0.275  HAH  EQO 39 
EQO HAI  HAI  H 0 1 N N N -41.798 36.222 -7.251  5.628  0.892  0.872  HAI  EQO 40 
EQO HAJ  HAJ  H 0 1 N N N -33.961 35.933 -5.251  3.818  -7.103 -0.415 HAJ  EQO 41 
EQO HAK  HAK  H 0 1 N N N -35.140 34.506 -6.901  5.859  -5.875 0.195  HAK  EQO 42 
EQO HAL  HAL  H 0 1 N N N -35.047 38.000 -4.425  1.702  -5.897 -0.766 HAL  EQO 43 
EQO HAM  HAM  H 0 1 N N N -37.362 35.170 -7.766  5.800  -3.430 0.451  HAM  EQO 44 
EQO HAN  HAN  H 0 1 N N N -37.278 38.662 -5.274  1.619  -3.452 -0.516 HAN  EQO 45 
EQO HAO  HAO  H 0 1 N N N -37.748 44.967 -9.706  -4.955 2.661  -0.458 HAO  EQO 46 
EQO HAP  HAP  H 0 1 N N N -35.673 41.326 -10.580 -2.970 -1.063 0.342  HAP  EQO 47 
EQO HAQ  HAQ  H 0 1 N N N -41.707 42.989 -9.705  -0.930 3.481  -0.367 HAQ  EQO 48 
EQO HAR  HAR  H 0 1 N N N -35.833 46.252 -10.656 -7.119 1.524  -0.373 HAR  EQO 49 
EQO HAS  HAS  H 0 1 N N N -33.775 42.586 -11.489 -5.134 -2.199 0.421  HAS  EQO 50 
EQO HAT  HAT  H 0 1 N N N -43.609 41.490 -9.300  1.242  4.625  -0.451 HAT  EQO 51 
EQO HAU  HAU  H 0 1 N N N -38.995 39.962 -8.367  1.058  -0.239 0.428  HAU  EQO 52 
EQO HAV  HAV  H 0 1 N N N -43.608 36.984 -8.705  4.330  3.158  1.901  HAV  EQO 53 
EQO HAVA HAVA H 0 0 N N N -43.804 37.525 -6.957  5.662  3.319  0.736  HAVA EQO 54 
EQO H24  H24  H 0 1 N N N -31.926 45.149 -12.655 -8.507 -2.826 0.340  H24  EQO 55 
# 
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 
EQO CAA CBE  SING N N 1  
EQO CAA HAA  SING N N 2  
EQO CAA HAAA SING N N 3  
EQO CAA HAAB SING N N 4  
EQO CAB CBE  SING N N 5  
EQO CAB HAB  SING N N 6  
EQO CAB HABA SING N N 7  
EQO CAB HABB SING N N 8  
EQO OAC CAW  DOUB N N 9  
EQO OAD CAW  SING N N 10 
EQO CAE CAF  TRIP N N 11 
EQO CAE CAX  SING N N 12 
EQO CAF CAY  SING N N 13 
EQO CAG CAH  DOUB N N 14 
EQO CAG CAZ  SING N E 15 
EQO CAG HAG  SING N N 16 
EQO CAH CBA  SING N N 17 
EQO CAH HAH  SING N N 18 
EQO CAI CAV  SING N N 19 
EQO CAI CAX  DOUB N N 20 
EQO CAI HAI  SING N N 21 
EQO CAJ CAK  DOUB Y N 22 
EQO CAJ CAL  SING Y N 23 
EQO CAJ HAJ  SING N N 24 
EQO CAK CAM  SING Y N 25 
EQO CAK HAK  SING N N 26 
EQO CAL CAN  DOUB Y N 27 
EQO CAL HAL  SING N N 28 
EQO CAM CAY  DOUB Y N 29 
EQO CAM HAM  SING N N 30 
EQO CAN CAY  SING Y N 31 
EQO CAN HAN  SING N N 32 
EQO CAO CAR  DOUB Y N 33 
EQO CAO CAZ  SING Y N 34 
EQO CAO HAO  SING N N 35 
EQO CAP CAS  SING Y N 36 
EQO CAP CAZ  DOUB Y N 37 
EQO CAP HAP  SING N N 38 
EQO CAQ CAT  DOUB Y N 39 
EQO CAQ CBA  SING Y N 40 
EQO CAQ HAQ  SING N N 41 
EQO CAR CBB  SING Y N 42 
EQO CAR HAR  SING N N 43 
EQO CAS CBB  DOUB Y N 44 
EQO CAS HAS  SING N N 45 
EQO CAT CBD  SING Y N 46 
EQO CAT HAT  SING N N 47 
EQO CAU CBA  DOUB Y N 48 
EQO CAU CBC  SING Y N 49 
EQO CAU HAU  SING N N 50 
EQO CAV CBE  SING N N 51 
EQO CAV HAV  SING N N 52 
EQO CAV HAVA SING N N 53 
EQO CAW CBB  SING N N 54 
EQO CAX CBC  SING N N 55 
EQO CBC CBD  DOUB Y N 56 
EQO CBD CBE  SING N N 57 
EQO OAD H24  SING N N 58 
# 
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 
EQO SMILES_CANONICAL CACTVS               3.352 "CC1(C)CC=C(C#Cc2ccccc2)c3cc(/C=C/c4ccc(cc4)C(O)=O)ccc13"                                                                                                            
EQO SMILES           CACTVS               3.352 "CC1(C)CC=C(C#Cc2ccccc2)c3cc(C=Cc4ccc(cc4)C(O)=O)ccc13"                                                                                                              
EQO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3)C(=O)O)C#Cc4ccccc4)C"                                                                                                            
EQO SMILES           "OpenEye OEToolkits" 1.7.0 "CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3)C(=O)O)C#Cc4ccccc4)C"                                                                                                              
EQO InChI            InChI                1.03  "InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+" 
EQO InChIKey         InChI                1.03  YCADIXLLWMXYKW-CMDGGOBGSA-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 
EQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EQO "Create component"     2009-11-16 RCSB 
EQO "Modify aromatic_flag" 2011-06-04 RCSB 
EQO "Modify descriptor"    2011-06-04 RCSB 
# 
