data_GRR # _chem_comp.id GRR _chem_comp.name "(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-28 _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 270.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GRR _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 3CDS _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 GRR CAA CAA C 0 1 N N N 22.398 68.795 17.316 4.986 -2.280 -1.053 CAA GRR 1 GRR CAM CAM C 0 1 N N N 23.110 67.672 18.073 5.015 -0.923 -0.349 CAM GRR 2 GRR CAQ CAQ C 0 1 Y N N 22.279 66.387 18.069 3.607 -0.503 -0.011 CAQ GRR 3 GRR CAJ CAJ C 0 1 Y N N 22.631 65.332 17.235 2.871 0.236 -0.918 CAJ GRR 4 GRR CAL CAL C 0 1 Y N N 21.893 64.154 17.253 1.581 0.622 -0.611 CAL GRR 5 GRR CAI CAI C 0 1 Y N N 21.184 66.262 18.916 3.053 -0.862 1.204 CAI GRR 6 GRR CAK CAK C 0 1 Y N N 20.448 65.082 18.933 1.763 -0.479 1.515 CAK GRR 7 GRR CAS CAS C 0 1 Y N N 20.801 64.023 18.104 1.023 0.267 0.609 CAS GRR 8 GRR OAO OAO O 0 1 N N N 20.115 62.847 18.125 -0.246 0.646 0.914 OAO GRR 9 GRR CAT CAT C 0 1 N N S 18.741 63.005 18.513 -0.991 1.302 -0.114 CAT GRR 10 GRR CAP CAP C 0 1 N N N 18.669 63.002 20.041 -0.672 2.774 -0.104 CAP GRR 11 GRR OAC OAC O 0 1 N N N 19.721 62.768 20.675 -1.260 3.595 -0.989 OAC GRR 12 GRR OAB OAB O 0 1 N N N 17.560 63.234 20.569 0.114 3.217 0.700 OAB GRR 13 GRR CAN CAN C 0 1 N N N 17.926 61.804 18.029 -2.488 1.103 0.135 CAN GRR 14 GRR CAR CAR C 0 1 Y N N 17.959 61.653 16.506 -2.829 -0.359 0.004 CAR GRR 15 GRR CAG CAG C 0 1 Y N N 16.800 61.854 15.766 -2.770 -1.185 1.111 CAG GRR 16 GRR CAE CAE C 0 1 Y N N 16.817 61.686 14.385 -3.083 -2.526 0.990 CAE GRR 17 GRR CAD CAD C 0 1 Y N N 17.994 61.318 13.744 -3.454 -3.041 -0.237 CAD GRR 18 GRR CAF CAF C 0 1 Y N N 19.154 61.118 14.484 -3.513 -2.216 -1.344 CAF GRR 19 GRR CAH CAH C 0 1 Y N N 19.136 61.286 15.865 -3.206 -0.873 -1.222 CAH GRR 20 GRR HAA HAA H 0 1 N N N 22.227 69.644 17.994 4.534 -3.022 -0.395 HAA GRR 21 GRR HAAA HAAA H 0 0 N N N 23.022 69.121 16.471 4.401 -2.202 -1.969 HAAA GRR 22 GRR HAAB HAAB H 0 0 N N N 21.432 68.428 16.939 6.004 -2.584 -1.298 HAAB GRR 23 GRR HAM HAM H 0 1 N N N 24.077 67.472 17.587 5.600 -1.000 0.567 HAM GRR 24 GRR HAMA HAMA H 0 0 N N N 23.254 67.991 19.116 5.467 -0.181 -1.007 HAMA GRR 25 GRR HAJ HAJ H 0 1 N N N 23.479 65.428 16.572 3.305 0.513 -1.868 HAJ GRR 26 GRR HAL HAL H 0 1 N N N 22.169 63.337 16.603 1.006 1.200 -1.320 HAL GRR 27 GRR HAI HAI H 0 1 N N N 20.905 67.082 19.561 3.628 -1.443 1.909 HAI GRR 28 GRR HAK HAK H 0 1 N N N 19.598 64.988 19.593 1.330 -0.759 2.464 HAK GRR 29 GRR HAT HAT H 0 1 N N N 18.349 63.939 18.084 -0.725 0.879 -1.083 HAT GRR 30 GRR HOAC HOAC H 0 0 N N N 19.542 62.795 21.608 -1.023 4.531 -0.944 HOAC GRR 31 GRR HAN HAN H 0 1 N N N 18.346 60.893 18.480 -2.737 1.445 1.140 HAN GRR 32 GRR HANA HANA H 0 0 N N N 16.880 61.963 18.330 -3.057 1.676 -0.596 HANA GRR 33 GRR HAG HAG H 0 1 N N N 15.885 62.141 16.263 -2.480 -0.782 2.070 HAG GRR 34 GRR HAE HAE H 0 1 N N N 15.915 61.842 13.811 -3.036 -3.171 1.855 HAE GRR 35 GRR HAD HAD H 0 1 N N N 18.008 61.188 12.672 -3.697 -4.089 -0.332 HAD GRR 36 GRR HAF HAF H 0 1 N N N 20.069 60.832 13.987 -3.803 -2.618 -2.304 HAF GRR 37 GRR HAH HAH H 0 1 N N N 20.037 61.131 16.439 -3.252 -0.228 -2.087 HAH GRR 38 # 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 GRR CAA CAM SING N N 1 GRR CAA HAA SING N N 2 GRR CAA HAAA SING N N 3 GRR CAA HAAB SING N N 4 GRR CAQ CAM SING N N 5 GRR CAM HAM SING N N 6 GRR CAM HAMA SING N N 7 GRR CAJ CAQ DOUB Y N 8 GRR CAQ CAI SING Y N 9 GRR CAJ CAL SING Y N 10 GRR CAJ HAJ SING N N 11 GRR CAL CAS DOUB Y N 12 GRR CAL HAL SING N N 13 GRR CAI CAK DOUB Y N 14 GRR CAI HAI SING N N 15 GRR CAS CAK SING Y N 16 GRR CAK HAK SING N N 17 GRR CAS OAO SING N N 18 GRR OAO CAT SING N N 19 GRR CAN CAT SING N N 20 GRR CAT CAP SING N N 21 GRR CAT HAT SING N N 22 GRR CAP OAB DOUB N N 23 GRR CAP OAC SING N N 24 GRR OAC HOAC SING N N 25 GRR CAR CAN SING N N 26 GRR CAN HAN SING N N 27 GRR CAN HANA SING N N 28 GRR CAG CAR DOUB Y N 29 GRR CAH CAR SING Y N 30 GRR CAE CAG SING Y N 31 GRR CAG HAG SING N N 32 GRR CAD CAE DOUB Y N 33 GRR CAE HAE SING N N 34 GRR CAD CAF SING Y N 35 GRR CAD HAD SING N N 36 GRR CAF CAH DOUB Y N 37 GRR CAF HAF SING N N 38 GRR CAH HAH SING N N 39 # 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 GRR SMILES ACDLabs 10.04 "O=C(O)C(Oc1ccc(cc1)CC)Cc2ccccc2" GRR SMILES_CANONICAL CACTVS 3.341 "CCc1ccc(O[C@@H](Cc2ccccc2)C(O)=O)cc1" GRR SMILES CACTVS 3.341 "CCc1ccc(O[CH](Cc2ccccc2)C(O)=O)cc1" GRR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1ccc(cc1)O[C@@H](Cc2ccccc2)C(=O)O" GRR SMILES "OpenEye OEToolkits" 1.5.0 "CCc1ccc(cc1)OC(Cc2ccccc2)C(=O)O" GRR InChI InChI 1.03 "InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1" GRR InChIKey InChI 1.03 CJMVTSLLWMPEKQ-INIZCTEOSA-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 GRR "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid" GRR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(4-ethylphenoxy)-3-phenyl-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 GRR "Create component" 2008-02-28 PDBJ GRR "Modify aromatic_flag" 2011-06-04 RCSB GRR "Modify descriptor" 2011-06-04 RCSB #