data_MPP # _chem_comp.id MPP _chem_comp.name "3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 O4" _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 210.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MPP _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 2AY3 _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 MPP CA CA C 0 1 N N N 92.008 16.832 -4.223 0.215 -0.510 -2.553 CA MPP 1 MPP C C C 0 1 N N N 92.130 15.350 -3.935 0.131 -0.210 -4.027 C MPP 2 MPP OT1 OT1 O 0 1 N N N 91.261 14.792 -3.233 0.060 0.934 -4.407 OT1 MPP 3 MPP OT2 OT2 O 0 1 N N N 93.108 14.726 -4.399 0.134 -1.214 -4.918 OT2 MPP 4 MPP CB CB C 0 1 N N N 93.361 17.536 -4.281 0.193 0.799 -1.763 CB MPP 5 MPP CG CG C 0 1 Y N N 94.038 17.746 -2.939 0.278 0.499 -0.289 CG MPP 6 MPP CD1 CD1 C 0 1 Y N N 93.985 18.991 -2.298 -0.878 0.306 0.442 CD1 MPP 7 MPP CD2 CD2 C 0 1 Y N N 94.768 16.719 -2.328 1.512 0.416 0.328 CD2 MPP 8 MPP CE1 CE1 C 0 1 Y N N 94.676 19.218 -1.097 -0.802 0.024 1.797 CE1 MPP 9 MPP OEA OEA O 0 1 N N N 94.688 20.444 -0.444 -1.939 -0.165 2.518 OEA MPP 10 MPP CEA CEA C 0 1 N N N 93.938 21.328 -1.044 -3.034 -0.011 1.612 CEA MPP 11 MPP CE2 CE2 C 0 1 Y N N 95.435 16.925 -1.117 1.595 0.141 1.680 CE2 MPP 12 MPP CZ CZ C 0 1 Y N N 95.398 18.179 -0.516 0.439 -0.053 2.419 CZ MPP 13 MPP OZA OZA O 0 1 N N N 96.077 18.408 0.658 0.519 -0.324 3.750 OZA MPP 14 MPP CZA CZA C 0 1 N N N 97.364 18.239 0.481 1.908 -0.343 4.085 CZA MPP 15 MPP HA1 1HA H 0 1 N N N 91.424 17.010 -5.156 1.142 -1.045 -2.343 HA1 MPP 16 MPP HA2 2HA H 0 1 N N N 91.331 17.327 -3.488 -0.633 -1.126 -2.258 HA2 MPP 17 MPP HO2 HO2 H 0 1 N N N 93.184 13.796 -4.218 0.080 -1.021 -5.864 HO2 MPP 18 MPP HB1 1HB H 0 1 N N N 94.045 16.995 -4.975 -0.732 1.334 -1.972 HB1 MPP 19 MPP HB2 2HB H 0 1 N N N 93.264 18.508 -4.818 1.043 1.415 -2.058 HB2 MPP 20 MPP HD1 HD1 H 0 1 N N N 93.390 19.804 -2.745 -1.841 0.371 -0.042 HD1 MPP 21 MPP HD2 HD2 H 0 1 N N N 94.818 15.728 -2.810 2.413 0.568 -0.246 HD2 MPP 22 MPP HEA1 1HEA H 0 0 N N N 93.947 22.312 -0.519 -3.972 -0.156 2.148 HEA1 MPP 23 MPP HEA2 2HEA H 0 0 N N N 94.223 21.438 -2.116 -3.011 0.989 1.182 HEA2 MPP 24 MPP HEA3 3HEA H 0 0 N N N 92.897 20.951 -1.176 -2.953 -0.751 0.816 HEA3 MPP 25 MPP HE2 HE2 H 0 1 N N N 95.988 16.100 -0.637 2.560 0.077 2.160 HE2 MPP 26 MPP HZA1 1HZA H 0 0 N N N 97.914 18.424 1.432 2.022 -0.558 5.147 HZA1 MPP 27 MPP HZA2 2HZA H 0 0 N N N 97.596 17.234 0.055 2.412 -1.114 3.502 HZA2 MPP 28 MPP HZA3 3HZA H 0 0 N N N 97.754 18.866 -0.353 2.349 0.628 3.861 HZA3 MPP 29 # 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 MPP CA C SING N N 1 MPP CA CB SING N N 2 MPP CA HA1 SING N N 3 MPP CA HA2 SING N N 4 MPP C OT1 DOUB N N 5 MPP C OT2 SING N N 6 MPP OT2 HO2 SING N N 7 MPP CB CG SING N N 8 MPP CB HB1 SING N N 9 MPP CB HB2 SING N N 10 MPP CG CD1 DOUB Y N 11 MPP CG CD2 SING Y N 12 MPP CD1 CE1 SING Y N 13 MPP CD1 HD1 SING N N 14 MPP CD2 CE2 DOUB Y N 15 MPP CD2 HD2 SING N N 16 MPP CE1 OEA SING N N 17 MPP CE1 CZ DOUB Y N 18 MPP OEA CEA SING N N 19 MPP CEA HEA1 SING N N 20 MPP CEA HEA2 SING N N 21 MPP CEA HEA3 SING N N 22 MPP CE2 CZ SING Y N 23 MPP CE2 HE2 SING N N 24 MPP CZ OZA SING N N 25 MPP OZA CZA SING N N 26 MPP CZA HZA1 SING N N 27 MPP CZA HZA2 SING N N 28 MPP CZA HZA3 SING N N 29 # 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 MPP SMILES ACDLabs 10.04 "O=C(O)CCc1cc(OC)c(OC)cc1" MPP SMILES_CANONICAL CACTVS 3.341 "COc1ccc(CCC(O)=O)cc1OC" MPP SMILES CACTVS 3.341 "COc1ccc(CCC(O)=O)cc1OC" MPP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1OC)CCC(=O)O" MPP SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1OC)CCC(=O)O" MPP InChI InChI 1.03 "InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)" MPP InChIKey InChI 1.03 LHHKQWQTBCTDQM-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 MPP "SYSTEMATIC NAME" ACDLabs 10.04 "3-(3,4-dimethoxyphenyl)propanoic acid" MPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(3,4-dimethoxyphenyl)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 MPP "Create component" 1999-07-08 RCSB MPP "Modify descriptor" 2011-06-04 RCSB #