data_UL4 # _chem_comp.id UL4 _chem_comp.name "3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-12 _chem_comp.pdbx_modified_date 2015-06-19 _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 327.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UL4 _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 4TQN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 UL4 O4 O1 O 0 1 N N N -16.623 -6.818 -6.904 6.779 0.559 0.272 O4 UL4 1 UL4 C16 C1 C 0 1 N N N -17.595 -6.083 -6.862 5.507 0.978 0.419 C16 UL4 2 UL4 O3 O2 O 0 1 N N N -18.647 -6.337 -7.631 5.279 2.074 0.890 O3 UL4 3 UL4 C15 C2 C 0 1 Y N N -17.603 -4.885 -5.963 4.389 0.104 0.007 C15 UL4 4 UL4 C14 C3 C 0 1 Y N N -18.634 -3.956 -6.053 4.649 -1.160 -0.530 C14 UL4 5 UL4 C13 C4 C 0 1 Y N N -18.625 -2.851 -5.210 3.605 -1.977 -0.915 C13 UL4 6 UL4 C12 C5 C 0 1 Y N N -17.600 -2.662 -4.288 2.299 -1.553 -0.773 C12 UL4 7 UL4 C17 C6 C 0 1 Y N N -16.571 -4.705 -5.049 3.072 0.536 0.159 C17 UL4 8 UL4 C11 C7 C 0 1 Y N N -16.576 -3.596 -4.213 2.024 -0.292 -0.238 C11 UL4 9 UL4 C10 C8 C 0 1 N N N -15.453 -3.444 -3.236 0.625 0.161 -0.087 C10 UL4 10 UL4 O2 O3 O 0 1 N N N -14.761 -4.420 -3.043 0.388 1.258 0.379 O2 UL4 11 UL4 N N1 N 0 1 N N N -15.250 -2.265 -2.636 -0.388 -0.643 -0.466 N UL4 12 UL4 C9 C9 C 0 1 Y N N -14.230 -2.060 -1.760 -1.714 -0.255 -0.237 C9 UL4 13 UL4 C8 C10 C 0 1 Y N N -13.202 -1.173 -2.047 -2.067 1.078 -0.320 C8 UL4 14 UL4 C5 C11 C 0 1 Y N N -12.179 -0.970 -1.122 -3.394 1.462 -0.091 C5 UL4 15 UL4 C6 C12 C 0 1 N N N -11.070 -0.040 -1.445 -3.777 2.877 -0.178 C6 UL4 16 UL4 O1 O4 O 0 1 N N N -10.206 0.149 -0.601 -2.943 3.716 -0.449 O1 UL4 17 UL4 C7 C13 C 0 1 N N N -11.031 0.588 -2.803 -5.206 3.288 0.070 C7 UL4 18 UL4 C4 C14 C 0 1 Y N N -12.169 -1.632 0.098 -4.355 0.493 0.221 C4 UL4 19 UL4 C3 C15 C 0 1 Y N N -13.210 -2.512 0.384 -3.995 -0.834 0.303 C3 UL4 20 UL4 C2 C16 C 0 1 Y N N -14.226 -2.706 -0.538 -2.680 -1.216 0.069 C2 UL4 21 UL4 O O5 O 0 1 N N N -15.242 -3.570 -0.266 -2.332 -2.525 0.144 O UL4 22 UL4 C1 C17 C 0 1 N N N -15.158 -4.461 0.843 -3.370 -3.455 0.462 C1 UL4 23 UL4 C C18 C 0 1 N N N -16.407 -5.307 0.798 -2.792 -4.871 0.502 C UL4 24 UL4 H1 H1 H 0 1 N N N -16.779 -7.515 -7.530 7.476 1.165 0.555 H1 UL4 25 UL4 H2 H2 H 0 1 N N N -19.431 -4.091 -6.769 5.668 -1.497 -0.644 H2 UL4 26 UL4 H3 H3 H 0 1 N N N -19.425 -2.128 -5.271 3.811 -2.953 -1.329 H3 UL4 27 UL4 H4 H4 H 0 1 N N N -17.601 -1.799 -3.639 1.487 -2.197 -1.077 H4 UL4 28 UL4 H5 H5 H 0 1 N N N -15.768 -5.425 -4.989 2.866 1.510 0.577 H5 UL4 29 UL4 H6 H6 H 0 1 N N N -15.871 -1.508 -2.839 -0.198 -1.491 -0.898 H6 UL4 30 UL4 H7 H7 H 0 1 N N N -13.195 -0.640 -2.986 -1.322 1.822 -0.561 H7 UL4 31 UL4 H8 H8 H 0 1 N N N -10.131 1.214 -2.892 -5.497 2.998 1.079 H8 UL4 32 UL4 H9 H9 H 0 1 N N N -11.007 -0.200 -3.571 -5.297 4.369 -0.038 H9 UL4 33 UL4 H10 H10 H 0 1 N N N -11.927 1.211 -2.945 -5.856 2.795 -0.652 H10 UL4 34 UL4 H11 H11 H 0 1 N N N -11.373 -1.469 0.809 -5.379 0.786 0.399 H11 UL4 35 UL4 H12 H12 H 0 1 N N N -13.225 -3.043 1.324 -4.737 -1.579 0.544 H12 UL4 36 UL4 H13 H13 H 0 1 N N N -14.264 -5.096 0.755 -3.794 -3.208 1.435 H13 UL4 37 UL4 H14 H14 H 0 1 N N N -15.115 -3.895 1.785 -4.150 -3.402 -0.298 H14 UL4 38 UL4 H15 H15 H 0 1 N N N -16.398 -6.019 1.636 -2.368 -5.118 -0.471 H15 UL4 39 UL4 H16 H16 H 0 1 N N N -17.292 -4.659 0.877 -2.012 -4.924 1.262 H16 UL4 40 UL4 H17 H17 H 0 1 N N N -16.441 -5.860 -0.152 -3.584 -5.580 0.744 H17 UL4 41 # 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 UL4 O3 C16 DOUB N N 1 UL4 O4 C16 SING N N 2 UL4 C16 C15 SING N N 3 UL4 C14 C15 DOUB Y N 4 UL4 C14 C13 SING Y N 5 UL4 C15 C17 SING Y N 6 UL4 C13 C12 DOUB Y N 7 UL4 C17 C11 DOUB Y N 8 UL4 C12 C11 SING Y N 9 UL4 C11 C10 SING N N 10 UL4 C10 O2 DOUB N N 11 UL4 C10 N SING N N 12 UL4 C7 C6 SING N N 13 UL4 N C9 SING N N 14 UL4 C8 C9 DOUB Y N 15 UL4 C8 C5 SING Y N 16 UL4 C9 C2 SING Y N 17 UL4 C6 C5 SING N N 18 UL4 C6 O1 DOUB N N 19 UL4 C5 C4 DOUB Y N 20 UL4 C2 O SING N N 21 UL4 C2 C3 DOUB Y N 22 UL4 O C1 SING N N 23 UL4 C4 C3 SING Y N 24 UL4 C C1 SING N N 25 UL4 O4 H1 SING N N 26 UL4 C14 H2 SING N N 27 UL4 C13 H3 SING N N 28 UL4 C12 H4 SING N N 29 UL4 C17 H5 SING N N 30 UL4 N H6 SING N N 31 UL4 C8 H7 SING N N 32 UL4 C7 H8 SING N N 33 UL4 C7 H9 SING N N 34 UL4 C7 H10 SING N N 35 UL4 C4 H11 SING N N 36 UL4 C3 H12 SING N N 37 UL4 C1 H13 SING N N 38 UL4 C1 H14 SING N N 39 UL4 C H15 SING N N 40 UL4 C H16 SING N N 41 UL4 C H17 SING N N 42 # 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 UL4 SMILES ACDLabs 12.01 "O=C(O)c1cccc(c1)C(=O)Nc2cc(ccc2OCC)C(=O)C" UL4 InChI InChI 1.03 "InChI=1S/C18H17NO5/c1-3-24-16-8-7-12(11(2)20)10-15(16)19-17(21)13-5-4-6-14(9-13)18(22)23/h4-10H,3H2,1-2H3,(H,19,21)(H,22,23)" UL4 InChIKey InChI 1.03 GFOBMGVVDGTGAJ-UHFFFAOYSA-N UL4 SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1NC(=O)c2cccc(c2)C(O)=O)C(C)=O" UL4 SMILES CACTVS 3.385 "CCOc1ccc(cc1NC(=O)c2cccc(c2)C(O)=O)C(C)=O" UL4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOc1ccc(cc1NC(=O)c2cccc(c2)C(=O)O)C(=O)C" UL4 SMILES "OpenEye OEToolkits" 1.9.2 "CCOc1ccc(cc1NC(=O)c2cccc(c2)C(=O)O)C(=O)C" # 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 UL4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid" UL4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]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 UL4 "Create component" 2014-06-12 EBI UL4 "Modify descriptor" 2014-09-05 RCSB UL4 "Initial release" 2015-06-24 RCSB #