data_QIU
# 
_chem_comp.id                                    QIU 
_chem_comp.name                                  "3-[3-(2-acetamidoethyl)phenyl]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N 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                        283.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QIU 
_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        5QAR 
_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 
QIU N   N1  N 0 1 N N N 100.630 245.063 7.525  5.148  0.379  -0.334 N   QIU 1  
QIU C   C1  C 0 1 N N N 99.972  243.833 9.487  7.345  1.419  0.123  C   QIU 2  
QIU O   O1  O 0 1 N N N 94.231  253.238 4.862  -5.601 -1.049 0.867  O   QIU 3  
QIU C1  C2  C 0 1 N N N 100.435 245.108 8.844  5.992  0.923  0.565  C1  QIU 4  
QIU C10 C3  C 0 1 Y N N 94.167  248.260 5.365  -1.620 1.490  -0.710 C10 QIU 5  
QIU C11 C4  C 0 1 Y N N 93.164  249.212 5.302  -2.704 2.345  -0.729 C11 QIU 6  
QIU C12 C5  C 0 1 Y N N 93.481  250.554 5.185  -3.951 1.899  -0.337 C12 QIU 7  
QIU C13 C6  C 0 1 Y N N 94.810  250.955 5.131  -4.121 0.578  0.083  C13 QIU 8  
QIU C14 C7  C 0 1 N N N 95.169  252.413 4.979  -5.455 0.100  0.502  C14 QIU 9  
QIU C15 C8  C 0 1 Y N N 95.813  249.992 5.199  -3.029 -0.290 0.103  C15 QIU 10 
QIU C16 C9  C 0 1 Y N N 97.816  247.912 5.958  0.640  -0.298 -0.691 C16 QIU 11 
QIU C2  C10 C 0 1 N N N 101.151 246.186 6.754  3.830  -0.097 0.094  C2  QIU 12 
QIU C3  C11 C 0 1 N N N 100.163 247.344 6.674  3.077  -0.665 -1.111 C3  QIU 13 
QIU C4  C12 C 0 1 Y N N 98.870  247.005 5.967  1.722  -1.155 -0.671 C4  QIU 14 
QIU C5  C13 C 0 1 Y N N 98.691  245.781 5.341  1.564  -2.462 -0.248 C5  QIU 15 
QIU C6  C14 C 0 1 Y N N 97.488  245.468 4.736  0.322  -2.918 0.157  C6  QIU 16 
QIU C7  C15 C 0 1 Y N N 96.448  246.379 4.740  -0.766 -2.070 0.141  C7  QIU 17 
QIU C8  C16 C 0 1 Y N N 96.598  247.621 5.346  -0.612 -0.751 -0.279 C8  QIU 18 
QIU C9  C17 C 0 1 Y N N 95.509  248.635 5.313  -1.779 0.166  -0.298 C9  QIU 19 
QIU O1  O2  O 0 1 N N N 96.384  252.720 4.979  -6.508 0.939  0.481  O1  QIU 20 
QIU O2  O3  O 0 1 N N N 100.626 246.132 9.496  5.663  1.015  1.728  O2  QIU 21 
QIU H3  H1  H 0 1 N N N 100.408 244.217 7.041  5.411  0.306  -1.265 H3  QIU 22 
QIU H1  H2  H 0 1 N N N 99.850  243.991 10.569 7.461  1.253  -0.948 H1  QIU 23 
QIU H   H3  H 0 1 N N N 99.009  243.530 9.049  7.430  2.484  0.338  H   QIU 24 
QIU H2  H4  H 0 1 N N N 100.718 243.043 9.314  8.123  0.877  0.661  H2  QIU 25 
QIU H11 H5  H 0 1 N N N 93.907  247.216 5.455  -0.648 1.845  -1.018 H11 QIU 26 
QIU H12 H6  H 0 1 N N N 92.129  248.906 5.344  -2.577 3.368  -1.052 H12 QIU 27 
QIU H13 H7  H 0 1 N N N 92.693  251.291 5.136  -4.795 2.572  -0.354 H13 QIU 28 
QIU H14 H8  H 0 1 N N N 96.847  250.301 5.163  -3.155 -1.312 0.427  H14 QIU 29 
QIU H15 H9  H 0 1 N N N 97.945  248.870 6.439  0.764  0.723  -1.021 H15 QIU 30 
QIU H5  H10 H 0 1 N N N 101.374 245.841 5.734  3.952  -0.876 0.846  H5  QIU 31 
QIU H4  H11 H 0 1 N N N 102.076 246.543 7.231  3.264  0.732  0.518  H4  QIU 32 
QIU H7  H12 H 0 1 N N N 100.645 248.172 6.134  2.956  0.113  -1.864 H7  QIU 33 
QIU H6  H13 H 0 1 N N N 99.923  247.664 7.698  3.643  -1.495 -1.535 H6  QIU 34 
QIU H8  H14 H 0 1 N N N 99.499  245.065 5.326  2.413  -3.129 -0.233 H8  QIU 35 
QIU H9  H15 H 0 1 N N N 97.360  244.508 4.258  0.204  -3.941 0.483  H9  QIU 36 
QIU H10 H16 H 0 1 N N N 95.511  246.123 4.268  -1.735 -2.427 0.457  H10 QIU 37 
QIU H16 H17 H 0 1 N N N 96.473  253.660 4.878  -7.360 0.581  0.764  H16 QIU 38 
# 
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 
QIU C6  C7  DOUB Y N 1  
QIU C6  C5  SING Y N 2  
QIU C7  C8  SING Y N 3  
QIU O   C14 DOUB N N 4  
QIU C14 O1  SING N N 5  
QIU C14 C13 SING N N 6  
QIU C13 C12 DOUB Y N 7  
QIU C13 C15 SING Y N 8  
QIU C12 C11 SING Y N 9  
QIU C15 C9  DOUB Y N 10 
QIU C11 C10 DOUB Y N 11 
QIU C9  C8  SING N N 12 
QIU C9  C10 SING Y N 13 
QIU C5  C4  DOUB Y N 14 
QIU C8  C16 DOUB Y N 15 
QIU C16 C4  SING Y N 16 
QIU C4  C3  SING N N 17 
QIU C3  C2  SING N N 18 
QIU C2  N   SING N N 19 
QIU N   C1  SING N N 20 
QIU C1  C   SING N N 21 
QIU C1  O2  DOUB N N 22 
QIU N   H3  SING N N 23 
QIU C   H1  SING N N 24 
QIU C   H   SING N N 25 
QIU C   H2  SING N N 26 
QIU C10 H11 SING N N 27 
QIU C11 H12 SING N N 28 
QIU C12 H13 SING N N 29 
QIU C15 H14 SING N N 30 
QIU C16 H15 SING N N 31 
QIU C2  H5  SING N N 32 
QIU C2  H4  SING N N 33 
QIU C3  H7  SING N N 34 
QIU C3  H6  SING N N 35 
QIU C5  H8  SING N N 36 
QIU C6  H9  SING N N 37 
QIU C7  H10 SING N N 38 
QIU O1  H16 SING N N 39 
# 
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 
QIU InChI            InChI                1.03  "InChI=1S/C17H17NO3/c1-12(19)18-9-8-13-4-2-5-14(10-13)15-6-3-7-16(11-15)17(20)21/h2-7,10-11H,8-9H2,1H3,(H,18,19)(H,20,21)" 
QIU InChIKey         InChI                1.03  VSVONDXWDQOLJS-UHFFFAOYSA-N                                                                                                
QIU SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCCc1cccc(c1)c2cccc(c2)C(O)=O"                                                                                      
QIU SMILES           CACTVS               3.385 "CC(=O)NCCc1cccc(c1)c2cccc(c2)C(O)=O"                                                                                      
QIU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCc1cccc(c1)c2cccc(c2)C(=O)O"                                                                                      
QIU SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)NCCc1cccc(c1)c2cccc(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 
QIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[3-(2-acetamidoethyl)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 
QIU "Create component" 2017-07-27 RCSB 
QIU "Initial release"  2018-01-10 RCSB 
# 
