data_ZGB
# 
_chem_comp.id                                    ZGB 
_chem_comp.name                                  "3-(4-methoxy-3-methylphenyl)propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-11-15 
_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                        194.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZGB 
_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        3P6D 
_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 
ZGB C1   C1   C 0 1 N N N 3.605 6.441 22.354 2.595  2.409  -0.170 C1   ZGB 1  
ZGB O1   O1   O 0 1 N N N 6.046 7.366 23.632 3.862  -0.112 -0.310 O1   ZGB 2  
ZGB C2   C2   C 0 1 Y N N 4.787 7.021 21.596 1.854  1.114  0.042  C2   ZGB 3  
ZGB O2   O2   O 0 1 N N N 5.654 7.142 15.226 -4.308 -0.025 0.923  O2   ZGB 4  
ZGB C3   C3   C 0 1 Y N N 4.674 7.028 20.242 0.499  1.129  0.311  C3   ZGB 5  
ZGB O3   O3   O 0 1 N N N 6.003 4.981 15.349 -4.806 -0.130 -1.227 O3   ZGB 6  
ZGB C4   C4   C 0 1 Y N N 5.956 7.446 22.304 2.530  -0.094 -0.039 C4   ZGB 7  
ZGB C5   C5   C 0 1 N N N 7.310 7.762 24.189 4.493  -1.392 -0.378 C5   ZGB 8  
ZGB C6   C6   C 0 1 Y N N 6.977 7.953 21.483 1.845  -1.285 0.156  C6   ZGB 9  
ZGB C7   C7   C 0 1 Y N N 6.907 7.964 20.095 0.491  -1.264 0.430  C7   ZGB 10 
ZGB C8   C8   C 0 1 Y N N 5.751 7.542 19.501 -0.182 -0.059 0.505  C8   ZGB 11 
ZGB C9   C9   C 0 1 N N N 5.656 7.557 18.018 -1.660 -0.040 0.799  C9   ZGB 12 
ZGB C10  C10  C 0 1 N N N 6.405 6.350 17.334 -2.442 -0.102 -0.514 C10  ZGB 13 
ZGB C11  C11  C 0 1 N N N 6.053 6.134 15.829 -3.920 -0.083 -0.220 C11  ZGB 14 
ZGB H1   H1   H 0 1 N N N 3.740 5.356 22.471 2.568  2.674  -1.227 H1   ZGB 15 
ZGB H1A  H1A  H 0 1 N N N 3.540 6.911 23.346 2.121  3.198  0.414  H1A  ZGB 16 
ZGB H1B  H1B  H 0 1 N N N 2.679 6.637 21.794 3.630  2.292  0.149  H1B  ZGB 17 
ZGB H3   H3   H 0 1 N N N 3.788 6.652 19.753 -0.029 2.069  0.371  H3   ZGB 18 
ZGB HO3  HO3  H 0 1 N N N 5.622 5.016 14.480 -5.743 -0.115 -0.989 HO3  ZGB 19 
ZGB H5   H5   H 0 1 N N N 7.277 7.659 25.284 4.382  -1.904 0.578  H5   ZGB 20 
ZGB H5A  H5A  H 0 1 N N N 8.106 7.120 23.784 4.027  -1.986 -1.165 H5A  ZGB 21 
ZGB H5B  H5B  H 0 1 N N N 7.514 8.810 23.926 5.553  -1.263 -0.600 H5B  ZGB 22 
ZGB H6   H6   H 0 1 N N N 7.862 8.355 21.955 2.370  -2.227 0.093  H6   ZGB 23 
ZGB H7   H7   H 0 1 N N N 7.745 8.298 19.501 -0.043 -2.191 0.582  H7   ZGB 24 
ZGB H9   H9   H 0 1 N N N 4.593 7.504 17.741 -1.918 -0.899 1.418  H9   ZGB 25 
ZGB H9A  H9A  H 0 1 N N N 6.106 8.492 17.654 -1.913 0.878  1.330  H9A  ZGB 26 
ZGB H10  H10  H 0 1 N N N 7.486 6.544 17.402 -2.184 0.757  -1.132 H10  ZGB 27 
ZGB H10A H10A H 0 0 N N N 6.132 5.434 17.878 -2.189 -1.020 -1.044 H10A ZGB 28 
# 
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 
ZGB C2  C1   SING N N 1  
ZGB C1  H1   SING N N 2  
ZGB C1  H1A  SING N N 3  
ZGB C1  H1B  SING N N 4  
ZGB C4  O1   SING N N 5  
ZGB O1  C5   SING N N 6  
ZGB C3  C2   DOUB Y N 7  
ZGB C2  C4   SING Y N 8  
ZGB O2  C11  DOUB N N 9  
ZGB C8  C3   SING Y N 10 
ZGB C3  H3   SING N N 11 
ZGB O3  C11  SING N N 12 
ZGB O3  HO3  SING N N 13 
ZGB C6  C4   DOUB Y N 14 
ZGB C5  H5   SING N N 15 
ZGB C5  H5A  SING N N 16 
ZGB C5  H5B  SING N N 17 
ZGB C7  C6   SING Y N 18 
ZGB C6  H6   SING N N 19 
ZGB C8  C7   DOUB Y N 20 
ZGB C7  H7   SING N N 21 
ZGB C9  C8   SING N N 22 
ZGB C10 C9   SING N N 23 
ZGB C9  H9   SING N N 24 
ZGB C9  H9A  SING N N 25 
ZGB C11 C10  SING N N 26 
ZGB C10 H10  SING N N 27 
ZGB C10 H10A SING N N 28 
# 
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 
ZGB SMILES           ACDLabs              12.01 "O=C(O)CCc1ccc(OC)c(c1)C"                                                             
ZGB SMILES_CANONICAL CACTVS               3.370 "COc1ccc(CCC(O)=O)cc1C"                                                               
ZGB SMILES           CACTVS               3.370 "COc1ccc(CCC(O)=O)cc1C"                                                               
ZGB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(ccc1OC)CCC(=O)O"                                                               
ZGB SMILES           "OpenEye OEToolkits" 1.7.0 "Cc1cc(ccc1OC)CCC(=O)O"                                                               
ZGB InChI            InChI                1.03  "InChI=1S/C11H14O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)" 
ZGB InChIKey         InChI                1.03  ZATPJYSLVGVGGY-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 
ZGB "SYSTEMATIC NAME" ACDLabs              12.01 "3-(4-methoxy-3-methylphenyl)propanoic acid"  
ZGB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-(4-methoxy-3-methyl-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 
ZGB "Create component"     2010-11-15 RCSB 
ZGB "Modify aromatic_flag" 2011-06-04 RCSB 
ZGB "Modify descriptor"    2011-06-04 RCSB 
# 
