data_ZZH
# 
_chem_comp.id                                    ZZH 
_chem_comp.name                                  "(2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-04 
_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                        332.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZH 
_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        3HOD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
ZZH CAK  CAK  C 0 1 Y N N 19.467 61.240 16.237 -3.346 -1.875 1.165  CAK  ZZH 1  
ZZH CAG  CAG  C 0 1 Y N N 19.334 60.921 14.892 -3.050 -3.222 1.252  CAG  ZZH 2  
ZZH CAD  CAD  C 0 1 Y N N 18.083 60.966 14.285 -2.976 -3.990 0.105  CAD  ZZH 3  
ZZH CAH  CAH  C 0 1 Y N N 16.961 61.329 15.020 -3.197 -3.409 -1.130 CAH  ZZH 4  
ZZH CAL  CAL  C 0 1 Y N N 17.095 61.649 16.368 -3.493 -2.062 -1.218 CAL  ZZH 5  
ZZH CAW  CAW  C 0 1 Y N N 18.345 61.605 16.973 -3.567 -1.294 -0.070 CAW  ZZH 6  
ZZH CAR  CAR  C 0 1 N N N 18.470 61.939 18.461 -3.890 0.175  -0.166 CAR  ZZH 7  
ZZH CAY  CAY  C 0 1 N N S 19.173 63.279 18.687 -2.592 0.974  -0.307 CAY  ZZH 8  
ZZH CAT  CAT  C 0 1 N N N 19.503 63.326 20.180 -2.920 2.428  -0.525 CAT  ZZH 9  
ZZH OAB  OAB  O 0 1 N N N 18.541 63.484 20.966 -3.561 2.812  -1.641 OAB  ZZH 10 
ZZH OAA  OAA  O 0 1 N N N 20.690 63.195 20.541 -2.606 3.249  0.303  OAA  ZZH 11 
ZZH OAS  OAS  O 0 1 N N N 20.346 63.322 17.857 -1.815 0.834  0.883  OAS  ZZH 12 
ZZH CAX  CAX  C 0 1 Y N N 21.161 64.399 18.018 -0.473 1.020  0.769  CAX  ZZH 13 
ZZH CAP  CAP  C 0 1 Y N N 22.494 64.265 17.643 0.355  0.792  1.858  CAP  ZZH 14 
ZZH CAN  CAN  C 0 1 Y N N 23.376 65.331 17.755 1.718  0.982  1.740  CAN  ZZH 15 
ZZH CAO  CAO  C 0 1 Y N N 20.707 65.623 18.501 0.070  1.435  -0.438 CAO  ZZH 16 
ZZH CAM  CAM  C 0 1 Y N N 21.589 66.691 18.615 1.434  1.624  -0.551 CAM  ZZH 17 
ZZH CAV  CAV  C 0 1 Y N N 22.924 66.549 18.254 2.257  1.401  0.537  CAV  ZZH 18 
ZZH CAQ  CAQ  C 0 1 N N N 23.850 67.660 18.360 3.744  1.608  0.411  CAQ  ZZH 19 
ZZH CAU  CAU  C 0 1 Y N N 23.405 69.037 18.090 4.395  0.323  -0.033 CAU  ZZH 20 
ZZH CAI  CAI  C 0 1 Y N N 23.283 69.377 16.745 4.551  0.057  -1.380 CAI  ZZH 21 
ZZH CAE  CAE  C 0 1 Y N N 22.874 70.658 16.391 5.148  -1.121 -1.788 CAE  ZZH 22 
ZZH CAC  CAC  C 0 1 Y N N 22.588 71.604 17.370 5.589  -2.034 -0.847 CAC  ZZH 23 
ZZH CAF  CAF  C 0 1 Y N N 22.708 71.265 18.711 5.433  -1.767 0.500  CAF  ZZH 24 
ZZH CAJ  CAJ  C 0 1 Y N N 23.113 69.981 19.062 4.841  -0.587 0.907  CAJ  ZZH 25 
ZZH HAK  HAK  H 0 1 N N N 20.438 61.205 16.709 -3.409 -1.276 2.062  HAK  ZZH 26 
ZZH HAG  HAG  H 0 1 N N N 20.203 60.638 14.316 -2.878 -3.676 2.217  HAG  ZZH 27 
ZZH HAD  HAD  H 0 1 N N N 17.984 60.718 13.239 -2.744 -5.042 0.173  HAD  ZZH 28 
ZZH HAH  HAH  H 0 1 N N N 15.990 61.363 14.548 -3.138 -4.008 -2.027 HAH  ZZH 29 
ZZH HAL  HAL  H 0 1 N N N 16.226 61.932 16.944 -3.666 -1.608 -2.182 HAL  ZZH 30 
ZZH HAR  HAR  H 0 1 N N N 17.461 61.993 18.896 -4.522 0.352  -1.035 HAR  ZZH 31 
ZZH HARA HARA H 0 0 N N N 19.071 61.152 18.939 -4.414 0.491  0.736  HARA ZZH 32 
ZZH HAY  HAY  H 0 1 N N N 18.560 64.152 18.418 -2.025 0.597  -1.158 HAY  ZZH 33 
ZZH HOAB HOAB H 0 0 N N N 18.860 63.487 21.861 -3.749 3.756  -1.737 HOAB ZZH 34 
ZZH HAP  HAP  H 0 1 N N N 22.847 63.319 17.260 -0.065 0.465  2.798  HAP  ZZH 35 
ZZH HAN  HAN  H 0 1 N N N 24.408 65.216 17.456 2.364  0.804  2.587  HAN  ZZH 36 
ZZH HAO  HAO  H 0 1 N N N 19.672 65.742 18.786 -0.572 1.609  -1.288 HAO  ZZH 37 
ZZH HAM  HAM  H 0 1 N N N 21.234 67.640 18.988 1.858  1.946  -1.491 HAM  ZZH 38 
ZZH HAQ  HAQ  H 0 1 N N N 24.206 67.657 19.401 3.941  2.388  -0.325 HAQ  ZZH 39 
ZZH HAQA HAQA H 0 0 N N N 24.572 67.465 17.553 4.153  1.908  1.376  HAQA ZZH 40 
ZZH HAI  HAI  H 0 1 N N N 23.505 68.648 15.980 4.207  0.770  -2.115 HAI  ZZH 41 
ZZH HAE  HAE  H 0 1 N N N 22.778 70.921 15.348 5.269  -1.329 -2.840 HAE  ZZH 42 
ZZH HAC  HAC  H 0 1 N N N 22.274 72.598 17.088 6.054  -2.955 -1.166 HAC  ZZH 43 
ZZH HAF  HAF  H 0 1 N N N 22.488 71.994 19.477 5.778  -2.480 1.235  HAF  ZZH 44 
ZZH HAJ  HAJ  H 0 1 N N N 23.201 69.716 20.105 4.723  -0.377 1.960  HAJ  ZZH 45 
# 
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 
ZZH CAK CAG  DOUB Y N 1  
ZZH CAK CAW  SING Y N 2  
ZZH CAG CAD  SING Y N 3  
ZZH CAD CAH  DOUB Y N 4  
ZZH CAH CAL  SING Y N 5  
ZZH CAL CAW  DOUB Y N 6  
ZZH CAW CAR  SING N N 7  
ZZH CAR CAY  SING N N 8  
ZZH CAY CAT  SING N N 9  
ZZH CAY OAS  SING N N 10 
ZZH CAT OAB  SING N N 11 
ZZH CAT OAA  DOUB N N 12 
ZZH OAS CAX  SING N N 13 
ZZH CAX CAP  DOUB Y N 14 
ZZH CAX CAO  SING Y N 15 
ZZH CAP CAN  SING Y N 16 
ZZH CAN CAV  DOUB Y N 17 
ZZH CAO CAM  DOUB Y N 18 
ZZH CAM CAV  SING Y N 19 
ZZH CAV CAQ  SING N N 20 
ZZH CAQ CAU  SING N N 21 
ZZH CAU CAI  DOUB Y N 22 
ZZH CAU CAJ  SING Y N 23 
ZZH CAI CAE  SING Y N 24 
ZZH CAE CAC  DOUB Y N 25 
ZZH CAC CAF  SING Y N 26 
ZZH CAF CAJ  DOUB Y N 27 
ZZH CAK HAK  SING N N 28 
ZZH CAG HAG  SING N N 29 
ZZH CAD HAD  SING N N 30 
ZZH CAH HAH  SING N N 31 
ZZH CAL HAL  SING N N 32 
ZZH CAR HAR  SING N N 33 
ZZH CAR HARA SING N N 34 
ZZH CAY HAY  SING N N 35 
ZZH OAB HOAB SING N N 36 
ZZH CAP HAP  SING N N 37 
ZZH CAN HAN  SING N N 38 
ZZH CAO HAO  SING N N 39 
ZZH CAM HAM  SING N N 40 
ZZH CAQ HAQ  SING N N 41 
ZZH CAQ HAQA SING N N 42 
ZZH CAI HAI  SING N N 43 
ZZH CAE HAE  SING N N 44 
ZZH CAC HAC  SING N N 45 
ZZH CAF HAF  SING N N 46 
ZZH CAJ HAJ  SING N N 47 
# 
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 
ZZH SMILES           ACDLabs              10.04 "O=C(O)C(Oc1ccc(cc1)Cc2ccccc2)Cc3ccccc3"                                                                                               
ZZH SMILES_CANONICAL CACTVS               3.341 "OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2"                                                                                           
ZZH SMILES           CACTVS               3.341 "OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2"                                                                                            
ZZH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cc2ccc(cc2)O[C@@H](Cc3ccccc3)C(=O)O"                                                                                        
ZZH SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cc2ccc(cc2)OC(Cc3ccccc3)C(=O)O"                                                                                             
ZZH InChI            InChI                1.03  "InChI=1S/C22H20O3/c23-22(24)21(16-18-9-5-2-6-10-18)25-20-13-11-19(12-14-20)15-17-7-3-1-4-8-17/h1-14,21H,15-16H2,(H,23,24)/t21-/m0/s1" 
ZZH InChIKey         InChI                1.03  YVAQXSJDDQRTTP-NRFANRHFSA-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 
ZZH "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid"         
ZZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-phenyl-2-[4-(phenylmethyl)phenoxy]propanoic 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 
ZZH "Create component"     2009-06-04 PDBJ 
ZZH "Modify aromatic_flag" 2011-06-04 RCSB 
ZZH "Modify descriptor"    2011-06-04 RCSB 
# 
