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 
# 
