data_GRO # _chem_comp.id GRO _chem_comp.name "R-2-PHENYL-PROPRIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-02 _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 150.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GRO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1K7D _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 GRO O2 O2 O 0 1 N N N 2.120 2.506 0.443 0.231 -0.380 -3.242 O2 GRO 1 GRO C1 C1 C 0 1 N N N 1.291 1.580 -0.256 0.377 -0.312 -1.909 C1 GRO 2 GRO O1 O1 O 0 1 N N N 1.074 1.738 -1.634 1.472 -0.441 -1.414 O1 GRO 3 GRO C2 C2 C 0 1 N N R 0.948 0.262 0.423 -0.823 -0.074 -1.031 C2 GRO 4 GRO C3 C3 C 0 1 N N N -0.331 0.412 1.266 -1.469 1.262 -1.401 C3 GRO 5 GRO "C1'" "C1'" C 0 1 Y N N 2.082 -0.161 1.258 -0.391 -0.040 0.412 "C1'" GRO 6 GRO "C6'" "C6'" C 0 1 Y N N 2.828 -1.277 0.894 -0.911 -0.952 1.310 "C6'" GRO 7 GRO "C5'" "C5'" C 0 1 Y N N 3.891 -1.708 1.672 -0.515 -0.921 2.634 "C5'" GRO 8 GRO "C4'" "C4'" C 0 1 Y N N 4.181 -1.047 2.845 0.402 0.021 3.059 "C4'" GRO 9 GRO "C3'" "C3'" C 0 1 Y N N 3.422 0.053 3.236 0.923 0.933 2.160 "C3'" GRO 10 GRO "C2'" "C2'" C 0 1 Y N N 2.389 0.510 2.436 0.529 0.899 0.835 "C2'" GRO 11 GRO HO2 HO2 H 0 1 N N N 2.444 3.162 -0.163 1.002 -0.533 -3.806 HO2 GRO 12 GRO HC2 HC2 H 0 1 N N N 0.759 -0.508 -0.340 -1.544 -0.878 -1.175 HC2 GRO 13 GRO HC31 1HC3 H 0 0 N N N -0.994 -0.446 1.082 -0.748 2.066 -1.257 HC31 GRO 14 GRO HC32 2HC3 H 0 0 N N N -0.848 1.342 0.986 -1.782 1.237 -2.445 HC32 GRO 15 GRO HC33 3HC3 H 0 0 N N N -0.065 0.448 2.333 -2.338 1.434 -0.766 HC33 GRO 16 GRO "HC6'" "HC6'" H 0 0 N N N 2.575 -1.815 -0.008 -1.628 -1.689 0.978 "HC6'" GRO 17 GRO "HC5'" "HC5'" H 0 0 N N N 4.486 -2.554 1.361 -0.922 -1.633 3.337 "HC5'" GRO 18 GRO "HC4'" "HC4'" H 0 0 N N N 5.000 -1.383 3.464 0.711 0.046 4.094 "HC4'" GRO 19 GRO "HC3'" "HC3'" H 0 0 N N N 3.640 0.552 4.168 1.639 1.670 2.492 "HC3'" GRO 20 GRO "HC2'" "HC2'" H 0 0 N N N 1.824 1.384 2.726 0.937 1.611 0.133 "HC2'" GRO 21 # 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 GRO O2 C1 SING N N 1 GRO O2 HO2 SING N N 2 GRO C1 O1 DOUB N N 3 GRO C1 C2 SING N N 4 GRO C2 C3 SING N N 5 GRO C2 "C1'" SING N N 6 GRO C2 HC2 SING N N 7 GRO C3 HC31 SING N N 8 GRO C3 HC32 SING N N 9 GRO C3 HC33 SING N N 10 GRO "C1'" "C6'" DOUB Y N 11 GRO "C1'" "C2'" SING Y N 12 GRO "C6'" "C5'" SING Y N 13 GRO "C6'" "HC6'" SING N N 14 GRO "C5'" "C4'" DOUB Y N 15 GRO "C5'" "HC5'" SING N N 16 GRO "C4'" "C3'" SING Y N 17 GRO "C4'" "HC4'" SING N N 18 GRO "C3'" "C2'" DOUB Y N 19 GRO "C3'" "HC3'" SING N N 20 GRO "C2'" "HC2'" SING N N 21 # 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 GRO SMILES ACDLabs 10.04 "O=C(O)C(c1ccccc1)C" GRO SMILES_CANONICAL CACTVS 3.341 "C[C@@H](C(O)=O)c1ccccc1" GRO SMILES CACTVS 3.341 "C[CH](C(O)=O)c1ccccc1" GRO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](c1ccccc1)C(=O)O" GRO SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccccc1)C(=O)O" GRO InChI InChI 1.03 "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1" GRO InChIKey InChI 1.03 YPGCWEMNNLXISK-SSDOTTSWSA-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 GRO "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-phenylpropanoic acid" GRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-phenylpropanoic 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 GRO "Create component" 2001-11-02 RCSB GRO "Modify descriptor" 2011-06-04 RCSB #