data_PPT # _chem_comp.id PPT _chem_comp.name "3-(P-TOLYL)PROPIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 164.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PPT _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 2AY4 _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 PPT CA CA C 0 1 N N N 103.420 46.191 11.940 -0.001 -0.513 -1.814 CA PPT 1 PPT C C C 0 1 N N N 102.988 47.107 13.069 -0.000 -0.176 -3.283 C PPT 2 PPT OT1 OT1 O 0 1 N N N 103.366 46.843 14.227 0.003 0.978 -3.638 OT1 PPT 3 PPT OT2 OT2 O 0 1 N N N 102.259 48.089 12.810 -0.003 -1.159 -4.197 OT2 PPT 4 PPT CB CB C 0 1 N N N 102.309 45.917 10.925 0.002 0.779 -0.995 CB PPT 5 PPT CG CG C 0 1 Y N N 101.230 44.978 11.423 0.001 0.442 0.473 CG PPT 6 PPT CD1 CD1 C 0 1 Y N N 101.055 43.726 10.839 1.198 0.284 1.147 CD1 PPT 7 PPT CD2 CD2 C 0 1 Y N N 100.373 45.358 12.449 -1.196 0.291 1.147 CD2 PPT 8 PPT CE1 CE1 C 0 1 Y N N 100.043 42.879 11.270 1.197 -0.023 2.495 CE1 PPT 9 PPT CE2 CE2 C 0 1 Y N N 99.364 44.515 12.879 -1.197 -0.020 2.494 CE2 PPT 10 PPT CZ CZ C 0 1 Y N N 99.184 43.268 12.294 -0.000 -0.173 3.169 CZ PPT 11 PPT CH CH C 0 1 N N N 98.057 42.374 12.733 -0.001 -0.509 4.638 CH PPT 12 PPT HA1 1HA H 0 1 N N N 104.330 46.588 11.433 0.886 -1.097 -1.574 HA1 PPT 13 PPT HA2 2HA H 0 1 N N N 103.834 45.236 12.340 -0.893 -1.092 -1.574 HA2 PPT 14 PPT HO2 HO2 H 0 1 N N N 101.988 48.662 13.517 -0.002 -0.944 -5.139 HO2 PPT 15 PPT HB1 1HB H 0 1 N N N 101.859 46.874 10.570 -0.885 1.363 -1.234 HB1 PPT 16 PPT HB2 2HB H 0 1 N N N 102.739 45.543 9.966 0.894 1.358 -1.234 HB2 PPT 17 PPT HD1 HD1 H 0 1 N N N 101.725 43.401 10.025 2.133 0.402 0.621 HD1 PPT 18 PPT HD2 HD2 H 0 1 N N N 100.495 46.343 12.929 -2.131 0.414 0.621 HD2 PPT 19 PPT HE1 HE1 H 0 1 N N N 99.920 41.890 10.795 2.132 -0.147 3.021 HE1 PPT 20 PPT HE2 HE2 H 0 1 N N N 98.697 44.839 13.695 -2.132 -0.138 3.020 HE2 PPT 21 PPT HH1 1HH H 0 1 N N N 97.369 42.685 13.553 0.001 0.411 5.221 HH1 PPT 22 PPT HH2 2HH H 0 1 N N N 97.440 42.125 11.837 -0.893 -1.088 4.877 HH2 PPT 23 PPT HH3 3HH H 0 1 N N N 98.485 41.378 12.997 0.886 -1.094 4.877 HH3 PPT 24 # 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 PPT CA C SING N N 1 PPT CA CB SING N N 2 PPT CA HA1 SING N N 3 PPT CA HA2 SING N N 4 PPT C OT1 DOUB N N 5 PPT C OT2 SING N N 6 PPT OT2 HO2 SING N N 7 PPT CB CG SING N N 8 PPT CB HB1 SING N N 9 PPT CB HB2 SING N N 10 PPT CG CD1 DOUB Y N 11 PPT CG CD2 SING Y N 12 PPT CD1 CE1 SING Y N 13 PPT CD1 HD1 SING N N 14 PPT CD2 CE2 DOUB Y N 15 PPT CD2 HD2 SING N N 16 PPT CE1 CZ DOUB Y N 17 PPT CE1 HE1 SING N N 18 PPT CE2 CZ SING Y N 19 PPT CE2 HE2 SING N N 20 PPT CZ CH SING N N 21 PPT CH HH1 SING N N 22 PPT CH HH2 SING N N 23 PPT CH HH3 SING N N 24 # 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 PPT SMILES ACDLabs 10.04 "O=C(O)CCc1ccc(cc1)C" PPT SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(CCC(O)=O)cc1" PPT SMILES CACTVS 3.341 "Cc1ccc(CCC(O)=O)cc1" PPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)CCC(=O)O" PPT SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)CCC(=O)O" PPT InChI InChI 1.03 "InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)" PPT InChIKey InChI 1.03 LDYGRLNSOKABMM-UHFFFAOYSA-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 PPT "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-methylphenyl)propanoic acid" PPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-methylphenyl)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 PPT "Create component" 1999-07-08 RCSB PPT "Modify descriptor" 2011-06-04 RCSB #