data_JSX
# 
_chem_comp.id                                    JSX 
_chem_comp.name                                  "3-(4-hydroxyphenyl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 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                        214.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JSX 
_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        5QA8 
_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 
JSX C   C1  C 0 1 Y N N 28.191 -14.253 -23.741 3.964  0.459  -0.016 C   JSX 1  
JSX O   O1  O 0 1 N N N 28.944 -14.815 -24.732 5.276  0.813  -0.014 O   JSX 2  
JSX C1  C2  C 0 1 Y N N 27.915 -12.895 -23.763 3.609  -0.883 -0.012 C1  JSX 3  
JSX C10 C3  C 0 1 Y N N 25.380 -11.688 -18.451 -2.473 -0.038 0.002  C10 JSX 4  
JSX C11 C4  C 0 1 N N N 25.933 -11.388 -17.080 -3.527 0.998  0.003  C11 JSX 5  
JSX C12 C5  C 0 1 Y N N 26.203 -12.233 -19.432 -1.129 0.333  -0.003 C12 JSX 6  
JSX C2  C6  C 0 1 Y N N 27.129 -12.335 -22.772 2.278  -1.245 -0.008 C2  JSX 7  
JSX C3  C7  C 0 1 Y N N 27.685 -15.040 -22.718 2.982  1.440  -0.015 C3  JSX 8  
JSX C4  C8  C 0 1 Y N N 26.900 -14.470 -21.733 1.650  1.084  -0.017 C4  JSX 9  
JSX C5  C9  C 0 1 Y N N 26.599 -13.110 -21.742 1.290  -0.262 -0.007 C5  JSX 10 
JSX C6  C10 C 0 1 Y N N 25.715 -12.513 -20.709 -0.143 -0.649 -0.003 C6  JSX 11 
JSX C7  C11 C 0 1 Y N N 24.377 -12.230 -20.984 -0.503 -1.996 0.001  C7  JSX 12 
JSX C8  C12 C 0 1 Y N N 23.553 -11.689 -20.013 -1.836 -2.358 0.005  C8  JSX 13 
JSX C9  C13 C 0 1 Y N N 24.050 -11.419 -18.752 -2.820 -1.391 0.010  C9  JSX 14 
JSX O1  O2  O 0 1 N N N 27.131 -11.018 -17.002 -3.223 2.174  -0.001 O1  JSX 15 
JSX O2  O3  O 0 1 N N N 25.164 -11.524 -16.097 -4.825 0.637  0.007  O2  JSX 16 
JSX H   H1  H 0 1 N N N 29.039 -15.746 -24.569 5.655  0.914  0.870  H   JSX 17 
JSX H1  H2  H 0 1 N N N 28.313 -12.275 -24.553 4.375  -1.644 -0.012 H1  JSX 18 
JSX H8  H3  H 0 1 N N N 27.237 -12.443 -19.201 -0.854 1.377  -0.006 H8  JSX 19 
JSX H2  H4  H 0 1 N N N 26.922 -11.275 -22.797 2.002  -2.289 -0.005 H2  JSX 20 
JSX H3  H5  H 0 1 N N N 27.904 -16.097 -22.691 3.262  2.483  -0.014 H3  JSX 21 
JSX H4  H6  H 0 1 N N N 26.512 -15.092 -20.940 0.886  1.848  -0.016 H4  JSX 22 
JSX H5  H7  H 0 1 N N N 23.979 -12.436 -21.967 0.263  -2.758 0.001  H5  JSX 23 
JSX H6  H8  H 0 1 N N N 22.519 -11.477 -20.241 -2.109 -3.403 0.007  H6  JSX 24 
JSX H7  H9  H 0 1 N N N 23.402 -10.997 -17.998 -3.861 -1.681 0.014  H7  JSX 25 
JSX H9  H10 H 0 1 N N N 25.629 -11.305 -15.298 -5.478 1.350  0.007  H9  JSX 26 
# 
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 
JSX O   C   SING N N 1  
JSX C1  C   DOUB Y N 2  
JSX C1  C2  SING Y N 3  
JSX C   C3  SING Y N 4  
JSX C2  C5  DOUB Y N 5  
JSX C3  C4  DOUB Y N 6  
JSX C5  C4  SING Y N 7  
JSX C5  C6  SING N N 8  
JSX C7  C6  DOUB Y N 9  
JSX C7  C8  SING Y N 10 
JSX C6  C12 SING Y N 11 
JSX C8  C9  DOUB Y N 12 
JSX C12 C10 DOUB Y N 13 
JSX C9  C10 SING Y N 14 
JSX C10 C11 SING N N 15 
JSX C11 O1  DOUB N N 16 
JSX C11 O2  SING N N 17 
JSX O   H   SING N N 18 
JSX C1  H1  SING N N 19 
JSX C12 H8  SING N N 20 
JSX C2  H2  SING N N 21 
JSX C3  H3  SING N N 22 
JSX C4  H4  SING N N 23 
JSX C7  H5  SING N N 24 
JSX C8  H6  SING N N 25 
JSX C9  H7  SING N N 26 
JSX O2  H9  SING N N 27 
# 
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 
JSX InChI            InChI                1.03  "InChI=1S/C13H10O3/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8,14H,(H,15,16)" 
JSX InChIKey         InChI                1.03  WINNQOZTIDYENK-UHFFFAOYSA-N                                                          
JSX SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc(c1)c2ccc(O)cc2"                                                        
JSX SMILES           CACTVS               3.385 "OC(=O)c1cccc(c1)c2ccc(O)cc2"                                                        
JSX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2ccc(cc2)O"                                                      
JSX SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2ccc(cc2)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 
JSX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-hydroxyphenyl)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 
JSX "Create component" 2017-07-27 RCSB 
JSX "Initial release"  2018-01-10 RCSB 
# 
