data_EAJ
# 
_chem_comp.id                                    EAJ 
_chem_comp.name                                  "3-(2-methoxyphenyl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-27 
_chem_comp.pdbx_modified_date                    2018-01-05 
_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                        228.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EAJ 
_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        5QAA 
_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 
EAJ C   C1  C 0 1 N N N 97.758  254.549 6.299 -3.621 -0.615 -0.474 C   EAJ 1  
EAJ O   O1  O 0 1 N N N 98.810  255.126 6.657 -4.837 -0.048 -0.358 O   EAJ 2  
EAJ C1  C2  C 0 1 Y N N 97.472  253.196 6.894 -2.427 0.085  0.042  C1  EAJ 3  
EAJ C10 C3  C 0 1 N N N 94.769  249.292 4.069 3.308  2.246  -1.163 C10 EAJ 4  
EAJ C11 C4  C 0 1 Y N N 96.946  250.688 7.959 -0.191 1.412  1.018  C11 EAJ 5  
EAJ C12 C5  C 0 1 Y N N 96.551  251.826 8.640 -1.441 1.989  1.134  C12 EAJ 6  
EAJ C13 C6  C 0 1 Y N N 96.807  253.076 8.109 -2.557 1.335  0.651  C13 EAJ 7  
EAJ C2  C7  C 0 1 Y N N 97.870  252.048 6.218 -1.168 -0.503 -0.072 C2  EAJ 8  
EAJ C3  C8  C 0 1 Y N N 97.597  250.783 6.729 -0.049 0.162  0.417  C3  EAJ 9  
EAJ C4  C9  C 0 1 Y N N 97.882  249.576 5.906 1.294  -0.457 0.298  C4  EAJ 10 
EAJ C5  C10 C 0 1 Y N N 99.168  249.036 5.877 1.498  -1.771 0.712  C5  EAJ 11 
EAJ C6  C11 C 0 1 Y N N 99.466  247.969 5.046 2.749  -2.343 0.600  C6  EAJ 12 
EAJ C7  C12 C 0 1 Y N N 98.489  247.414 4.252 3.803  -1.614 0.078  C7  EAJ 13 
EAJ C8  C13 C 0 1 Y N N 97.205  247.927 4.266 3.613  -0.310 -0.336 C8  EAJ 14 
EAJ C9  C14 C 0 1 Y N N 96.912  249.007 5.081 2.360  0.275  -0.234 C9  EAJ 15 
EAJ O1  O2  O 0 1 N N N 95.693  249.624 5.100 2.171  1.557  -0.640 O1  EAJ 16 
EAJ O2  O3  O 0 1 N N N 96.946  255.001 5.454 -3.507 -1.704 -0.999 O2  EAJ 17 
EAJ H11 H1  H 0 1 N N N 98.894  255.950 6.192 -5.589 -0.544 -0.711 H11 EAJ 18 
EAJ H5  H2  H 0 1 N N N 93.839  249.861 4.212 3.685  1.715  -2.037 H5  EAJ 19 
EAJ H6  H3  H 0 1 N N N 95.205  249.543 3.091 3.020  3.258  -1.449 H6  EAJ 20 
EAJ H7  H4  H 0 1 N N N 94.549  248.215 4.107 4.087  2.292  -0.402 H7  EAJ 21 
EAJ H8  H5  H 0 1 N N N 96.748  249.715 8.385 0.678  1.929  1.398  H8  EAJ 22 
EAJ H9  H6  H 0 1 N N N 96.042  251.737 9.588 -1.546 2.956  1.604  H9  EAJ 23 
EAJ H10 H7  H 0 1 N N N 96.490  253.962 8.639 -3.531 1.791  0.745  H10 EAJ 24 
EAJ H   H8  H 0 1 N N N 98.400  252.140 5.281 -1.062 -1.472 -0.539 H   EAJ 25 
EAJ H1  H9  H 0 1 N N N 99.938  249.454 6.508 0.677  -2.343 1.120  H1  EAJ 26 
EAJ H2  H10 H 0 1 N N N 100.470 247.571 5.021 2.906  -3.362 0.921  H2  EAJ 27 
EAJ H3  H11 H 0 1 N N N 98.726  246.574 3.615 4.781  -2.066 -0.003 H3  EAJ 28 
EAJ H4  H12 H 0 1 N N N 96.437  247.489 3.646 4.439  0.254  -0.742 H4  EAJ 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 
EAJ C10 O1  SING N N 1  
EAJ C7  C8  DOUB Y N 2  
EAJ C7  C6  SING Y N 3  
EAJ C8  C9  SING Y N 4  
EAJ C6  C5  DOUB Y N 5  
EAJ C9  O1  SING N N 6  
EAJ C9  C4  DOUB Y N 7  
EAJ O2  C   DOUB N N 8  
EAJ C5  C4  SING Y N 9  
EAJ C4  C3  SING N N 10 
EAJ C2  C3  DOUB Y N 11 
EAJ C2  C1  SING Y N 12 
EAJ C   O   SING N N 13 
EAJ C   C1  SING N N 14 
EAJ C3  C11 SING Y N 15 
EAJ C1  C13 DOUB Y N 16 
EAJ C11 C12 DOUB Y N 17 
EAJ C13 C12 SING Y N 18 
EAJ O   H11 SING N N 19 
EAJ C10 H5  SING N N 20 
EAJ C10 H6  SING N N 21 
EAJ C10 H7  SING N N 22 
EAJ C11 H8  SING N N 23 
EAJ C12 H9  SING N N 24 
EAJ C13 H10 SING N N 25 
EAJ C2  H   SING N N 26 
EAJ C5  H1  SING N N 27 
EAJ C6  H2  SING N N 28 
EAJ C7  H3  SING N N 29 
EAJ C8  H4  SING N N 30 
# 
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 
EAJ InChI            InChI                1.03  "InChI=1S/C14H12O3/c1-17-13-8-3-2-7-12(13)10-5-4-6-11(9-10)14(15)16/h2-9H,1H3,(H,15,16)" 
EAJ InChIKey         InChI                1.03  COUUHAJQLHMNJM-UHFFFAOYSA-N                                                              
EAJ SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1c2cccc(c2)C(O)=O"                                                             
EAJ SMILES           CACTVS               3.385 "COc1ccccc1c2cccc(c2)C(O)=O"                                                             
EAJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1c2cccc(c2)C(=O)O"                                                             
EAJ SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccccc1c2cccc(c2)C(=O)O"                                                             
# 
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 
EAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(2-methoxyphenyl)benzoic 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 
EAJ "Create component" 2017-07-27 RCSB 
EAJ "Initial release"  2018-01-10 RCSB 
# 
