data_QKU
# 
_chem_comp.id                                    QKU 
_chem_comp.name                                  "3-[3-(hydroxymethyl)phenyl]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                     QKU 
_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        5QA9 
_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 
QKU C   C1  C 0 1 N N N 96.405 253.215 5.917 -3.988 -0.583 0.130  C   QKU 1  
QKU O   O1  O 0 1 N N N 95.722 253.670 4.969 -3.915 -1.794 0.198  O   QKU 2  
QKU C1  C2  C 0 1 Y N N 95.954 251.924 6.553 -2.757 0.227  0.023  C1  QKU 3  
QKU C10 C3  C 0 1 Y N N 94.728 246.198 4.830 3.367  -0.128 -0.248 C10 QKU 4  
QKU C11 C4  C 0 1 N N N 93.519 245.312 4.686 4.619  0.703  -0.357 C11 QKU 5  
QKU C12 C5  C 0 1 Y N N 94.622 247.440 5.445 2.132  0.487  -0.226 C12 QKU 6  
QKU C13 C6  C 0 1 Y N N 96.009 250.734 5.833 -1.510 -0.397 0.001  C13 QKU 7  
QKU C2  C7  C 0 1 Y N N 95.491 251.908 7.863 -2.840 1.618  -0.061 C2  QKU 8  
QKU C3  C8  C 0 1 Y N N 95.089 250.721 8.443 -1.690 2.375  -0.162 C3  QKU 9  
QKU C4  C9  C 0 1 Y N N 95.149 249.541 7.724 -0.452 1.762  -0.179 C4  QKU 10 
QKU C5  C10 C 0 1 Y N N 95.616 249.526 6.410 -0.356 0.373  -0.100 C5  QKU 11 
QKU C6  C11 C 0 1 Y N N 95.737 248.251 5.658 0.975  -0.283 -0.124 C6  QKU 12 
QKU C7  C12 C 0 1 Y N N 96.974 247.801 5.205 1.072  -1.670 -0.047 C7  QKU 13 
QKU C8  C13 C 0 1 Y N N 97.089 246.574 4.577 2.313  -2.275 -0.070 C8  QKU 14 
QKU C9  C14 C 0 1 Y N N 95.973 245.778 4.395 3.457  -1.507 -0.176 C9  QKU 15 
QKU O1  O2  O 0 1 N N N 93.289 244.520 5.842 5.079  1.046  0.951  O1  QKU 16 
QKU O2  O3  O 0 1 N N N 97.440 253.757 6.374 -5.193 0.020  0.146  O2  QKU 17 
QKU H6  H1  H 0 1 N N N 92.636 245.944 4.509 5.390  0.133  -0.876 H6  QKU 18 
QKU H7  H2  H 0 1 N N N 93.670 244.645 3.825 4.403  1.614  -0.917 H7  QKU 19 
QKU H9  H3  H 0 1 N N N 93.651 247.786 5.766 2.062  1.563  -0.286 H9  QKU 20 
QKU H10 H4  H 0 1 N N N 96.361 250.746 4.812 -1.440 -1.473 0.062  H10 QKU 21 
QKU H   H5  H 0 1 N N N 95.445 252.827 8.429 -3.805 2.103  -0.048 H   QKU 22 
QKU H1  H6  H 0 1 N N N 94.727 250.714 9.460 -1.758 3.451  -0.227 H1  QKU 23 
QKU H2  H7  H 0 1 N N N 94.830 248.619 8.186 0.444  2.360  -0.258 H2  QKU 24 
QKU H3  H8  H 0 1 N N N 97.851 248.415 5.345 0.178  -2.272 0.032  H3  QKU 25 
QKU H4  H9  H 0 1 N N N 98.054 246.237 4.228 2.389  -3.351 -0.010 H4  QKU 26 
QKU H5  H10 H 0 1 N N N 96.074 244.819 3.909 4.426  -1.984 -0.195 H5  QKU 27 
QKU H8  H11 H 0 1 N N N 92.520 243.979 5.708 5.884  1.582  0.957  H8  QKU 28 
QKU H11 H12 H 0 1 N N N 97.619 254.556 5.892 -5.969 -0.551 0.217  H11 QKU 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 
QKU C9  C8  DOUB Y N 1  
QKU C9  C10 SING Y N 2  
QKU C8  C7  SING Y N 3  
QKU C11 C10 SING N N 4  
QKU C11 O1  SING N N 5  
QKU C10 C12 DOUB Y N 6  
QKU O   C   DOUB N N 7  
QKU C7  C6  DOUB Y N 8  
QKU C12 C6  SING Y N 9  
QKU C6  C5  SING N N 10 
QKU C13 C5  DOUB Y N 11 
QKU C13 C1  SING Y N 12 
QKU C   O2  SING N N 13 
QKU C   C1  SING N N 14 
QKU C5  C4  SING Y N 15 
QKU C1  C2  DOUB Y N 16 
QKU C4  C3  DOUB Y N 17 
QKU C2  C3  SING Y N 18 
QKU C11 H6  SING N N 19 
QKU C11 H7  SING N N 20 
QKU C12 H9  SING N N 21 
QKU C13 H10 SING N N 22 
QKU C2  H   SING N N 23 
QKU C3  H1  SING N N 24 
QKU C4  H2  SING N N 25 
QKU C7  H3  SING N N 26 
QKU C8  H4  SING N N 27 
QKU C9  H5  SING N N 28 
QKU O1  H8  SING N N 29 
QKU O2  H11 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 
QKU InChI            InChI                1.03  "InChI=1S/C14H12O3/c15-9-10-3-1-4-11(7-10)12-5-2-6-13(8-12)14(16)17/h1-8,15H,9H2,(H,16,17)" 
QKU InChIKey         InChI                1.03  SWVDMIKPVOEKNC-UHFFFAOYSA-N                                                                 
QKU SMILES_CANONICAL CACTVS               3.385 "OCc1cccc(c1)c2cccc(c2)C(O)=O"                                                              
QKU SMILES           CACTVS               3.385 "OCc1cccc(c1)c2cccc(c2)C(O)=O"                                                              
QKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)c2cccc(c2)C(=O)O)CO"                                                            
QKU SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)c2cccc(c2)C(=O)O)CO"                                                            
# 
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 
QKU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[3-(hydroxymethyl)phenyl]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 
QKU "Create component" 2017-07-27 RCSB 
QKU "Initial release"  2018-01-10 RCSB 
# 
