data_4UC # _chem_comp.id 4UC _chem_comp.name "N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-28 _chem_comp.pdbx_modified_date 2015-08-14 _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 489.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4UC _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 5BOU _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 4UC C6 C1 C 0 1 Y N N 58.941 -138.776 45.447 -4.709 -0.096 0.337 C6 4UC 1 4UC C7 C2 C 0 1 Y N N 58.311 -139.978 45.648 -4.148 0.945 -0.379 C7 4UC 2 4UC C8 C3 C 0 1 Y N N 57.338 -140.089 46.609 -2.776 1.107 -0.405 C8 4UC 3 4UC C13 C4 C 0 1 Y N N 55.468 -139.300 51.782 2.023 3.117 -0.074 C13 4UC 4 4UC C15 C5 C 0 1 Y N N 56.972 -139.834 53.587 1.841 5.492 -0.236 C15 4UC 5 4UC C17 C6 C 0 1 Y N N 54.626 -139.861 53.949 4.015 4.487 -0.350 C17 4UC 6 4UC C20 C7 C 0 1 Y N N 52.875 -138.995 50.989 3.662 0.910 -0.050 C20 4UC 7 4UC C21 C8 C 0 1 Y N N 51.538 -138.882 50.641 4.567 -0.264 -0.039 C21 4UC 8 4UC C22 C9 C 0 1 Y N N 51.159 -138.981 49.328 4.043 -1.549 0.096 C22 4UC 9 4UC C24 C10 C 0 1 Y N N 48.858 -138.698 49.941 6.259 -2.457 -0.018 C24 4UC 10 4UC C26 C11 C 0 1 N N N 46.766 -137.661 50.182 6.483 -4.818 0.141 C26 4UC 11 4UC C28 C12 C 0 1 Y N N 49.224 -138.627 51.264 6.783 -1.179 -0.159 C28 4UC 12 4UC C27 C13 C 0 1 N N N 45.346 -137.841 49.655 7.567 -5.898 0.131 C27 4UC 13 4UC O25 O1 O 0 1 N N N 47.577 -138.621 49.532 7.089 -3.533 -0.007 O25 4UC 14 4UC C29 C14 C 0 1 Y N N 50.563 -138.718 51.596 5.944 -0.085 -0.170 C29 4UC 15 4UC C23 C15 C 0 1 Y N N 49.830 -138.879 48.987 4.888 -2.639 0.106 C23 4UC 16 4UC C30 C16 C 0 1 Y N N 53.899 -138.793 50.083 2.281 0.701 0.090 C30 4UC 17 4UC N19 N1 N 0 1 Y N N 53.165 -139.342 52.226 4.182 2.112 -0.185 N19 4UC 18 4UC C18 C17 C 0 1 Y N N 54.411 -139.498 52.636 3.432 3.215 -0.204 C18 4UC 19 4UC C16 C18 C 0 1 Y N N 55.903 -140.025 54.428 3.224 5.595 -0.364 C16 4UC 20 4UC C14 C19 C 0 1 Y N N 56.755 -139.474 52.273 1.241 4.276 -0.094 C14 4UC 21 4UC C12 C20 C 0 1 Y N N 55.222 -138.939 50.467 1.423 1.792 0.083 C12 4UC 22 4UC C11 C21 C 0 1 N N N 56.268 -138.734 49.560 -0.038 1.622 0.228 C11 4UC 23 4UC O31 O2 O 0 1 N N N 57.311 -138.236 49.941 -0.758 2.597 0.314 O31 4UC 24 4UC N10 N2 N 0 1 N N N 56.035 -139.132 48.301 -0.572 0.385 0.266 N10 4UC 25 4UC C9 C22 C 0 1 Y N N 56.978 -139.009 47.377 -1.961 0.223 0.289 C9 4UC 26 4UC C32 C23 C 0 1 Y N N 57.605 -137.808 47.184 -2.528 -0.821 1.008 C32 4UC 27 4UC C33 C24 C 0 1 Y N N 58.584 -137.699 46.227 -3.900 -0.978 1.030 C33 4UC 28 4UC S3 S1 S 0 1 N N N 60.147 -138.653 44.310 -6.459 -0.295 0.374 S3 4UC 29 4UC O4 O3 O 0 1 N N N 60.003 -137.458 43.455 -6.756 -1.026 1.556 O4 4UC 30 4UC O5 O4 O 0 1 N N N 61.394 -138.501 45.059 -7.014 0.982 0.090 O5 4UC 31 4UC N2 N3 N 0 1 N N N 60.167 -139.847 43.480 -6.868 -1.275 -0.897 N2 4UC 32 4UC C1 C25 C 0 1 N N N 61.127 -140.101 42.581 -6.449 -2.556 -0.922 C1 4UC 33 4UC O34 O5 O 0 1 N N N 61.107 -141.112 41.918 -5.774 -2.991 -0.014 O34 4UC 34 4UC C35 C26 C 0 1 N N N 62.290 -139.141 42.372 -6.821 -3.447 -2.079 C35 4UC 35 4UC H1 H1 H 0 1 N N N 58.581 -140.836 45.050 -4.782 1.632 -0.920 H1 4UC 36 4UC H2 H2 H 0 1 N N N 56.848 -141.039 46.764 -2.339 1.920 -0.966 H2 4UC 37 4UC H3 H3 H 0 1 N N N 57.979 -139.965 53.953 1.237 6.387 -0.250 H3 4UC 38 4UC H4 H4 H 0 1 N N N 53.783 -140.018 54.606 5.086 4.584 -0.449 H4 4UC 39 4UC H5 H5 H 0 1 N N N 51.903 -139.139 48.561 2.977 -1.691 0.193 H5 4UC 40 4UC H6 H6 H 0 1 N N N 46.788 -137.823 51.270 5.790 -4.991 -0.682 H6 4UC 41 4UC H7 H7 H 0 1 N N N 47.127 -136.647 49.955 5.940 -4.857 1.086 H7 4UC 42 4UC H8 H8 H 0 1 N N N 48.476 -138.502 52.033 7.850 -1.041 -0.260 H8 4UC 43 4UC H9 H9 H 0 1 N N N 44.680 -137.110 50.137 8.109 -5.859 -0.814 H9 4UC 44 4UC H10 H10 H 0 1 N N N 45.336 -137.683 48.566 8.259 -5.725 0.955 H10 4UC 45 4UC H11 H11 H 0 1 N N N 44.998 -138.860 49.881 7.104 -6.878 0.244 H11 4UC 46 4UC H12 H12 H 0 1 N N N 50.851 -138.659 52.635 6.353 0.908 -0.279 H12 4UC 47 4UC H13 H13 H 0 1 N N N 49.545 -138.943 47.947 4.483 -3.634 0.211 H13 4UC 48 4UC H14 H14 H 0 1 N N N 53.665 -138.518 49.065 1.890 -0.299 0.203 H14 4UC 49 4UC H15 H15 H 0 1 N N N 56.065 -140.302 55.459 3.677 6.569 -0.476 H15 4UC 50 4UC H16 H16 H 0 1 N N N 57.599 -139.325 51.616 0.167 4.208 0.004 H16 4UC 51 4UC H17 H17 H 0 1 N N N 55.147 -139.523 48.058 0.007 -0.394 0.276 H17 4UC 52 4UC H18 H18 H 0 1 N N N 57.331 -136.951 47.781 -1.897 -1.511 1.549 H18 4UC 53 4UC H19 H19 H 0 1 N N N 59.083 -136.752 46.084 -4.341 -1.789 1.589 H19 4UC 54 4UC H20 H20 H 0 1 N N N 59.427 -140.512 43.586 -7.409 -0.927 -1.624 H20 4UC 55 4UC H21 H21 H 0 1 N N N 62.967 -139.545 41.605 -7.426 -2.885 -2.791 H21 4UC 56 4UC H22 H22 H 0 1 N N N 61.905 -138.165 42.043 -5.915 -3.801 -2.571 H22 4UC 57 4UC H23 H23 H 0 1 N N N 62.839 -139.019 43.317 -7.392 -4.300 -1.712 H23 4UC 58 # 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 4UC O34 C1 DOUB N N 1 4UC C35 C1 SING N N 2 4UC C1 N2 SING N N 3 4UC O4 S3 DOUB N N 4 4UC N2 S3 SING N N 5 4UC S3 O5 DOUB N N 6 4UC S3 C6 SING N N 7 4UC C6 C7 DOUB Y N 8 4UC C6 C33 SING Y N 9 4UC C7 C8 SING Y N 10 4UC C33 C32 DOUB Y N 11 4UC C8 C9 DOUB Y N 12 4UC C32 C9 SING Y N 13 4UC C9 N10 SING N N 14 4UC N10 C11 SING N N 15 4UC C23 C22 DOUB Y N 16 4UC C23 C24 SING Y N 17 4UC C22 C21 SING Y N 18 4UC O25 C24 SING N N 19 4UC O25 C26 SING N N 20 4UC C11 O31 DOUB N N 21 4UC C11 C12 SING N N 22 4UC C27 C26 SING N N 23 4UC C24 C28 DOUB Y N 24 4UC C30 C12 DOUB Y N 25 4UC C30 C20 SING Y N 26 4UC C12 C13 SING Y N 27 4UC C21 C20 SING N N 28 4UC C21 C29 DOUB Y N 29 4UC C20 N19 DOUB Y N 30 4UC C28 C29 SING Y N 31 4UC C13 C14 DOUB Y N 32 4UC C13 C18 SING Y N 33 4UC N19 C18 SING Y N 34 4UC C14 C15 SING Y N 35 4UC C18 C17 DOUB Y N 36 4UC C15 C16 DOUB Y N 37 4UC C17 C16 SING Y N 38 4UC C7 H1 SING N N 39 4UC C8 H2 SING N N 40 4UC C15 H3 SING N N 41 4UC C17 H4 SING N N 42 4UC C22 H5 SING N N 43 4UC C26 H6 SING N N 44 4UC C26 H7 SING N N 45 4UC C28 H8 SING N N 46 4UC C27 H9 SING N N 47 4UC C27 H10 SING N N 48 4UC C27 H11 SING N N 49 4UC C29 H12 SING N N 50 4UC C23 H13 SING N N 51 4UC C30 H14 SING N N 52 4UC C16 H15 SING N N 53 4UC C14 H16 SING N N 54 4UC N10 H17 SING N N 55 4UC C32 H18 SING N N 56 4UC C33 H19 SING N N 57 4UC N2 H20 SING N N 58 4UC C35 H21 SING N N 59 4UC C35 H22 SING N N 60 4UC C35 H23 SING N N 61 # 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 4UC SMILES ACDLabs 12.01 "c4(ccc(NC(c3c1ccccc1nc(c2ccc(OCC)cc2)c3)=O)cc4)S(=O)(=O)NC(=O)C" 4UC InChI InChI 1.03 "InChI=1S/C26H23N3O5S/c1-3-34-20-12-8-18(9-13-20)25-16-23(22-6-4-5-7-24(22)28-25)26(31)27-19-10-14-21(15-11-19)35(32,33)29-17(2)30/h4-16H,3H2,1-2H3,(H,27,31)(H,29,30)" 4UC InChIKey InChI 1.03 CIXFCEPFGWODEZ-UHFFFAOYSA-N 4UC SMILES_CANONICAL CACTVS 3.385 "CCOc1ccc(cc1)c2cc(C(=O)Nc3ccc(cc3)[S](=O)(=O)NC(C)=O)c4ccccc4n2" 4UC SMILES CACTVS 3.385 "CCOc1ccc(cc1)c2cc(C(=O)Nc3ccc(cc3)[S](=O)(=O)NC(C)=O)c4ccccc4n2" 4UC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)Nc4ccc(cc4)S(=O)(=O)NC(=O)C" 4UC SMILES "OpenEye OEToolkits" 1.9.2 "CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)Nc4ccc(cc4)S(=O)(=O)NC(=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 4UC "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(acetylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide" 4UC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-(ethanoylsulfamoyl)phenyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4UC "Create component" 2015-05-28 EBI 4UC "Initial release" 2015-08-19 RCSB #