data_LRG
# 
_chem_comp.id                                    LRG 
_chem_comp.name                                  "(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-24 
_chem_comp.pdbx_modified_date                    2008-10-24 
_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                        318.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LRG 
_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        3B3K 
_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 
LRG CAI  CAI  C 0 1 Y N N 16.602 61.279 16.446 -3.768 -1.486 0.946  CAI  LRG 1  
LRG CAE  CAE  C 0 1 Y N N 16.335 61.119 15.087 -3.936 -2.843 0.749  CAE  LRG 2  
LRG CAC  CAC  C 0 1 Y N N 17.372 60.817 14.207 -4.198 -3.330 -0.518 CAC  LRG 3  
LRG CAF  CAF  C 0 1 Y N N 18.670 60.672 14.684 -4.291 -2.459 -1.588 CAF  LRG 4  
LRG CAJ  CAJ  C 0 1 Y N N 18.935 60.830 16.040 -4.123 -1.102 -1.390 CAJ  LRG 5  
LRG CAT  CAT  C 0 1 Y N N 17.902 61.135 16.923 -3.861 -0.615 -0.123 CAT  LRG 6  
LRG CAQ  CAQ  C 0 1 N N N 18.200 61.334 18.412 -3.684 0.866  0.093  CAQ  LRG 7  
LRG CAX  CAX  C 0 1 N N S 18.796 62.715 18.685 -2.207 1.232  -0.067 CAX  LRG 8  
LRG CAS  CAS  C 0 1 N N N 19.080 62.832 20.185 -2.046 2.727  0.027  CAS  LRG 9  
LRG OAB  OAB  O 0 1 N N N 18.116 63.110 20.932 -2.593 3.521  -0.907 OAB  LRG 10 
LRG OAA  OAA  O 0 1 N N N 20.252 62.646 20.577 -1.426 3.211  0.944  OAA  LRG 11 
LRG OAR  OAR  O 0 1 N N N 19.988 62.856 17.895 -1.446 0.604  0.967  OAR  LRG 12 
LRG CAU  CAU  C 0 1 Y N N 20.636 64.058 17.957 -0.129 0.384  0.716  CAU  LRG 13 
LRG CAN  CAN  C 0 1 Y N N 19.991 65.231 18.341 0.642  -0.320 1.631  CAN  LRG 14 
LRG CAP  CAP  C 0 1 Y N N 20.669 66.443 18.317 1.979  -0.545 1.379  CAP  LRG 15 
LRG CAM  CAM  C 0 1 Y N N 21.969 64.109 17.565 0.442  0.859  -0.457 CAM  LRG 16 
LRG CAO  CAO  C 0 1 Y N N 22.643 65.325 17.538 1.779  0.637  -0.714 CAO  LRG 17 
LRG CAW  CAW  C 0 1 Y N N 22.001 66.505 17.907 2.557  -0.065 0.205  CAW  LRG 18 
LRG CAV  CAV  C 0 1 Y N N 22.652 67.731 17.790 3.995  -0.305 -0.068 CAV  LRG 19 
LRG CAK  CAK  C 0 1 Y N N 24.021 67.786 17.540 4.574  0.176  -1.241 CAK  LRG 20 
LRG CAG  CAG  C 0 1 Y N N 24.670 69.011 17.401 5.913  -0.046 -1.488 CAG  LRG 21 
LRG CAD  CAD  C 0 1 Y N N 23.951 70.192 17.512 6.681  -0.743 -0.573 CAD  LRG 22 
LRG CAH  CAH  C 0 1 Y N N 22.584 70.152 17.764 6.112  -1.222 0.593  CAH  LRG 23 
LRG CAL  CAL  C 0 1 Y N N 21.940 68.924 17.903 4.774  -1.007 0.850  CAL  LRG 24 
LRG HAI  HAI  H 0 1 N N N 15.800 61.515 17.129 -3.568 -1.105 1.937  HAI  LRG 25 
LRG HAE  HAE  H 0 1 N N N 15.326 61.229 14.717 -3.864 -3.524 1.584  HAE  LRG 26 
LRG HAC  HAC  H 0 1 N N N 17.168 60.695 13.154 -4.328 -4.391 -0.673 HAC  LRG 27 
LRG HAF  HAF  H 0 1 N N N 19.473 60.437 14.001 -4.494 -2.840 -2.578 HAF  LRG 28 
LRG HAJ  HAJ  H 0 1 N N N 19.944 60.716 16.409 -4.196 -0.421 -2.226 HAJ  LRG 29 
LRG HAQ  HAQ  H 0 1 N N N 17.262 61.235 18.978 -4.276 1.414  -0.640 HAQ  LRG 30 
LRG HAQA HAQA H 0 0 N N N 18.932 60.574 18.723 -4.016 1.129  1.098  HAQA LRG 31 
LRG HAX  HAX  H 0 1 N N N 18.103 63.523 18.406 -1.851 0.889  -1.039 HAX  LRG 32 
LRG HAN  HAN  H 0 1 N N N 18.959 65.198 18.659 0.194  -0.692 2.541  HAN  LRG 33 
LRG HAP  HAP  H 0 1 N N N 20.160 67.346 18.619 2.579  -1.093 2.091  HAP  LRG 34 
LRG HAM  HAM  H 0 1 N N N 22.482 63.202 17.281 -0.161 1.403  -1.169 HAM  LRG 35 
LRG HAO  HAO  H 0 1 N N N 23.677 65.355 17.227 2.222  1.007  -1.627 HAO  LRG 36 
LRG HAK  HAK  H 0 1 N N N 24.585 66.869 17.453 3.974  0.720  -1.957 HAK  LRG 37 
LRG HAG  HAG  H 0 1 N N N 25.732 69.041 17.207 6.363  0.326  -2.397 HAG  LRG 38 
LRG HAD  HAD  H 0 1 N N N 24.453 71.142 17.403 7.730  -0.914 -0.770 HAD  LRG 39 
LRG HAH  HAH  H 0 1 N N N 22.023 71.071 17.852 6.717  -1.767 1.303  HAH  LRG 40 
LRG HAL  HAL  H 0 1 N N N 20.879 68.896 18.100 4.332  -1.377 1.763  HAL  LRG 41 
LRG HAB  HAB  H 0 1 N N N 18.415 63.156 21.832 -2.463 4.474  -0.804 HAB  LRG 42 
# 
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 
LRG CAC CAF  DOUB Y N 1  
LRG CAC CAE  SING N N 2  
LRG CAF CAJ  SING Y N 3  
LRG CAE CAI  DOUB N N 4  
LRG CAJ CAT  DOUB Y N 5  
LRG CAI CAT  SING Y N 6  
LRG CAT CAQ  SING N N 7  
LRG CAG CAD  DOUB Y N 8  
LRG CAG CAK  SING N N 9  
LRG CAD CAH  SING Y N 10 
LRG CAO CAM  DOUB N N 11 
LRG CAO CAW  SING N N 12 
LRG CAK CAV  DOUB N N 13 
LRG CAM CAU  SING N N 14 
LRG CAH CAL  DOUB N N 15 
LRG CAV CAL  SING N N 16 
LRG CAV CAW  SING N N 17 
LRG OAR CAU  SING N N 18 
LRG OAR CAX  SING N N 19 
LRG CAW CAP  DOUB N N 20 
LRG CAU CAN  DOUB N N 21 
LRG CAP CAN  SING N N 22 
LRG CAQ CAX  SING Y N 23 
LRG CAX CAS  SING N N 24 
LRG CAS OAA  DOUB Y N 25 
LRG CAS OAB  SING N N 26 
LRG CAI HAI  SING Y N 27 
LRG CAE HAE  SING N N 28 
LRG CAC HAC  SING Y N 29 
LRG CAF HAF  SING Y N 30 
LRG CAJ HAJ  SING N N 31 
LRG CAQ HAQ  SING Y N 32 
LRG CAQ HAQA SING Y N 33 
LRG CAX HAX  SING N N 34 
LRG CAN HAN  SING Y N 35 
LRG CAP HAP  SING N N 36 
LRG CAM HAM  SING Y N 37 
LRG CAO HAO  SING Y N 38 
LRG CAK HAK  SING N N 39 
LRG CAG HAG  SING Y N 40 
LRG CAD HAD  SING N N 41 
LRG CAH HAH  SING Y N 42 
LRG CAL HAL  SING N N 43 
LRG OAB HAB  SING N N 44 
# 
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 
LRG SMILES           ACDLabs              10.04 O=C(O)C(Oc1ccc(cc1)c2ccccc2)Cc3ccccc3                                                                                                
LRG InChI            InChI                1.02b InChI=1/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1/f/h22H 
LRG InChIKey         InChI                1.02b TZTPJJNNACUQQR-HHSFSBSEDR                                                                                                            
LRG SMILES_CANONICAL CACTVS               3.341 OC(=O)[C@H](Cc1ccccc1)Oc2ccc(cc2)c3ccccc3                                                                                            
LRG SMILES           CACTVS               3.341 OC(=O)[CH](Cc1ccccc1)Oc2ccc(cc2)c3ccccc3                                                                                             
LRG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)Oc2ccc(cc2)c3ccccc3                                                                                         
LRG SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)c3ccccc3                                                                                              
# 
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 
LRG "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid" 
LRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid"  
# 
