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 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 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 Y N 2 LRG CAF CAJ SING Y N 3 LRG CAE CAI DOUB Y 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 Y N 9 LRG CAD CAH SING Y N 10 LRG CAO CAM DOUB Y N 11 LRG CAO CAW SING Y N 12 LRG CAK CAV DOUB Y N 13 LRG CAM CAU SING Y N 14 LRG CAH CAL DOUB Y N 15 LRG CAV CAL SING Y N 16 LRG CAV CAW SING Y N 17 LRG OAR CAU SING N N 18 LRG OAR CAX SING N N 19 LRG CAW CAP DOUB Y N 20 LRG CAU CAN DOUB Y N 21 LRG CAP CAN SING Y N 22 LRG CAQ CAX SING N N 23 LRG CAX CAS SING N N 24 LRG CAS OAA DOUB N N 25 LRG CAS OAB SING N N 26 LRG CAI HAI SING N N 27 LRG CAE HAE SING N N 28 LRG CAC HAC SING N N 29 LRG CAF HAF SING N N 30 LRG CAJ HAJ SING N N 31 LRG CAQ HAQ SING N N 32 LRG CAQ HAQA SING N N 33 LRG CAX HAX SING N N 34 LRG CAN HAN SING N N 35 LRG CAP HAP SING N N 36 LRG CAM HAM SING N N 37 LRG CAO HAO SING N N 38 LRG CAK HAK SING N N 39 LRG CAG HAG SING N N 40 LRG CAD HAD SING N N 41 LRG CAH HAH SING N 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 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" LRG InChI InChI 1.03 "InChI=1S/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" LRG InChIKey InChI 1.03 TZTPJJNNACUQQR-FQEVSTJZSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LRG "Create component" 2007-10-24 PDBJ LRG "Modify aromatic_flag" 2011-06-04 RCSB LRG "Modify descriptor" 2011-06-04 RCSB #