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 #