data_YRG # _chem_comp.id YRG _chem_comp.name "(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Cl 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 276.715 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YRG _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 3CDP _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 YRG CAK CAK C 0 1 Y N N 20.301 65.680 18.252 1.626 0.634 -1.449 CAK YRG 1 YRG CAI CAI C 0 1 Y N N 21.002 66.878 18.180 2.897 1.052 -1.102 CAI YRG 2 YRG CAP CAP C 0 1 Y N N 22.346 66.883 17.821 3.444 0.672 0.110 CAP YRG 3 YRG CLAC CLAC CL 0 0 N N N 23.199 68.381 17.661 5.041 1.199 0.544 CLAC YRG 4 YRG CAJ CAJ C 0 1 Y N N 22.992 65.685 17.542 2.721 -0.126 0.978 CAJ YRG 5 YRG CAL CAL C 0 1 Y N N 22.291 64.486 17.616 1.450 -0.547 0.635 CAL YRG 6 YRG CAR CAR C 0 1 Y N N 20.946 64.481 17.965 0.897 -0.162 -0.578 CAR YRG 7 YRG OAN OAN O 0 1 N N N 20.263 63.304 17.953 -0.352 -0.575 -0.917 OAN YRG 8 YRG CAS CAS C 0 1 N N S 19.114 63.308 18.814 -1.087 -1.300 0.071 CAS YRG 9 YRG CAO CAO C 0 1 N N N 19.526 63.293 20.289 -0.712 -2.758 0.006 CAO YRG 10 YRG OAB OAB O 0 1 N N N 18.630 63.078 21.133 -1.281 -3.636 0.847 OAB YRG 11 YRG OAA OAA O 0 1 N N N 20.727 63.489 20.577 0.101 -3.137 -0.804 OAA YRG 12 YRG CAM CAM C 0 1 N N N 18.290 62.049 18.537 -2.586 -1.147 -0.194 CAM YRG 13 YRG CAQ CAQ C 0 1 Y N N 17.912 61.950 17.057 -2.984 0.294 -0.008 CAQ YRG 14 YRG CAG CAG C 0 1 Y N N 16.591 62.123 16.660 -2.942 1.167 -1.079 CAG YRG 15 YRG CAE CAE C 0 1 Y N N 16.248 62.039 15.316 -3.306 2.489 -0.909 CAE YRG 16 YRG CAD CAD C 0 1 Y N N 17.230 61.780 14.366 -3.714 2.939 0.333 CAD YRG 17 YRG CAF CAF C 0 1 Y N N 18.552 61.604 14.761 -3.757 2.067 1.405 CAF YRG 18 YRG CAH CAH C 0 1 Y N N 18.893 61.689 16.106 -3.398 0.743 1.233 CAH YRG 19 YRG HAK HAK H 0 1 N N N 19.257 65.680 18.530 1.199 0.931 -2.396 HAK YRG 20 YRG HAI HAI H 0 1 N N N 20.501 67.808 18.404 3.463 1.676 -1.778 HAI YRG 21 YRG HAJ HAJ H 0 1 N N N 24.037 65.685 17.268 3.150 -0.422 1.924 HAJ YRG 22 YRG HAL HAL H 0 1 N N N 22.794 63.555 17.401 0.886 -1.170 1.312 HAL YRG 23 YRG HAS HAS H 0 1 N N N 18.534 64.221 18.615 -0.850 -0.908 1.060 HAS YRG 24 YRG HOAB HOAB H 0 0 N N N 19.007 63.089 22.005 -1.008 -4.560 0.767 HOAB YRG 25 YRG HAM HAM H 0 1 N N N 18.885 61.166 18.813 -2.809 -1.457 -1.215 HAM YRG 26 YRG HAMA HAMA H 0 0 N N N 17.366 62.099 19.131 -3.144 -1.771 0.505 HAMA YRG 27 YRG HAG HAG H 0 1 N N N 15.829 62.323 17.399 -2.623 0.816 -2.049 HAG YRG 28 YRG HAE HAE H 0 1 N N N 15.221 62.175 15.010 -3.273 3.171 -1.745 HAE YRG 29 YRG HAD HAD H 0 1 N N N 16.966 61.715 13.321 -3.999 3.973 0.467 HAD YRG 30 YRG HAF HAF H 0 1 N N N 19.314 61.401 14.023 -4.076 2.418 2.375 HAF YRG 31 YRG HAH HAH H 0 1 N N N 19.920 61.552 16.413 -3.432 0.061 2.070 HAH YRG 32 # 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 YRG CAR CAK DOUB Y N 1 YRG CAI CAK SING Y N 2 YRG CAK HAK SING N N 3 YRG CAP CAI DOUB Y N 4 YRG CAI HAI SING N N 5 YRG CAJ CAP SING Y N 6 YRG CLAC CAP SING N N 7 YRG CAJ CAL DOUB Y N 8 YRG CAJ HAJ SING N N 9 YRG CAL CAR SING Y N 10 YRG CAL HAL SING N N 11 YRG OAN CAR SING N N 12 YRG OAN CAS SING N N 13 YRG CAM CAS SING N N 14 YRG CAS CAO SING N N 15 YRG CAS HAS SING N N 16 YRG CAO OAA DOUB N N 17 YRG CAO OAB SING N N 18 YRG OAB HOAB SING N N 19 YRG CAQ CAM SING N N 20 YRG CAM HAM SING N N 21 YRG CAM HAMA SING N N 22 YRG CAH CAQ DOUB Y N 23 YRG CAG CAQ SING Y N 24 YRG CAE CAG DOUB Y N 25 YRG CAG HAG SING N N 26 YRG CAD CAE SING Y N 27 YRG CAE HAE SING N N 28 YRG CAD CAF DOUB Y N 29 YRG CAD HAD SING N N 30 YRG CAF CAH SING Y N 31 YRG CAF HAF SING N N 32 YRG CAH HAH SING N N 33 # 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 YRG SMILES ACDLabs 10.04 "Clc2ccc(OC(C(=O)O)Cc1ccccc1)cc2" YRG SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cl)cc2" YRG SMILES CACTVS 3.341 "OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cl)cc2" YRG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(=O)O)Oc2ccc(cc2)Cl" YRG SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)Cl" YRG InChI InChI 1.03 "InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1" YRG InChIKey InChI 1.03 CPBLTMSKPQDJPW-AWEZNQCLSA-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 YRG "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid" YRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(4-chlorophenoxy)-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 YRG "Create component" 2008-02-28 PDBJ YRG "Modify aromatic_flag" 2011-06-04 RCSB YRG "Modify descriptor" 2011-06-04 RCSB #