data_520 # _chem_comp.id 520 _chem_comp.name "4'-(4-aminobenzoyl)biphenyl-4-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-15 _chem_comp.pdbx_modified_date 2015-10-30 _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 352.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 520 _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 5CJF _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 520 C3 C1 C 0 1 Y N N 66.877 39.738 -6.459 6.057 0.576 -0.622 C3 520 1 520 C2 C2 C 0 1 Y N N 67.588 40.714 -7.147 6.967 -0.449 -0.627 C2 520 2 520 C1 C3 C 0 1 Y N N 68.808 40.400 -7.736 6.675 -1.646 0.023 C1 520 3 520 N1 N1 N 0 1 N N N 69.507 41.359 -8.411 7.600 -2.683 0.017 N1 520 4 520 C6 C4 C 0 1 Y N N 69.317 39.110 -7.637 5.457 -1.806 0.680 C6 520 5 520 C5 C5 C 0 1 Y N N 68.605 38.133 -6.949 4.542 -0.785 0.689 C5 520 6 520 C4 C6 C 0 1 Y N N 67.386 38.447 -6.359 4.832 0.418 0.037 C4 520 7 520 C7 C7 C 0 1 N N N 66.623 37.399 -5.616 3.853 1.520 0.049 C7 520 8 520 O1 O1 O 0 1 N N N 65.858 36.653 -6.206 4.237 2.674 0.078 O1 520 9 520 C16 C8 C 0 1 Y N N 66.809 37.281 -4.137 2.407 1.223 0.027 C16 520 10 520 C17 C9 C 0 1 Y N N 68.070 37.449 -3.576 1.479 2.254 0.197 C17 520 11 520 C18 C10 C 0 1 Y N N 68.237 37.348 -2.199 0.131 1.976 0.176 C18 520 12 520 C15 C11 C 0 1 Y N N 65.716 37.009 -3.321 1.965 -0.088 -0.171 C15 520 13 520 C14 C12 C 0 1 Y N N 65.885 36.908 -1.945 0.617 -0.363 -0.192 C14 520 14 520 C19 C13 C 0 1 Y N N 67.145 37.079 -1.382 -0.308 0.666 -0.016 C19 520 15 520 C10 C14 C 0 1 Y N N 67.300 37.016 0.001 -1.761 0.368 -0.038 C10 520 16 520 C9 C15 C 0 1 Y N N 68.370 37.664 0.608 -2.204 -0.941 -0.230 C9 520 17 520 C8 C16 C 0 1 Y N N 68.489 37.661 1.993 -3.556 -1.212 -0.250 C8 520 18 520 C13 C17 C 0 1 Y N N 67.539 37.009 2.771 -4.472 -0.189 -0.081 C13 520 19 520 O3 O2 O 0 1 N N N 67.283 38.412 4.882 -6.851 0.667 -0.465 O3 520 20 520 O2 O3 O 0 1 N N N 66.842 36.002 5.044 -6.348 -1.753 -0.840 O2 520 21 520 C12 C18 C 0 1 Y N N 66.475 36.353 2.162 -4.039 1.111 0.109 C12 520 22 520 C11 C19 C 0 1 Y N N 66.356 36.356 0.777 -2.688 1.393 0.137 C11 520 23 520 S2 S1 S 0 1 N N N 67.649 37.070 4.526 -6.198 -0.544 -0.108 S2 520 24 520 N2 N2 N 0 1 N N N 69.167 36.822 4.919 -6.654 -0.879 1.448 N2 520 25 520 H1 H1 H 0 1 N N N 65.929 39.982 -6.002 6.286 1.505 -1.122 H1 520 26 520 H2 H2 H 0 1 N N N 67.193 41.716 -7.224 7.912 -0.329 -1.135 H2 520 27 520 H3 H3 H 0 1 N N N 69.001 42.221 -8.385 7.398 -3.516 0.470 H3 520 28 520 H4 H4 H 0 1 N N N 70.401 41.484 -7.981 8.449 -2.572 -0.440 H4 520 29 520 H5 H5 H 0 1 N N N 70.265 38.867 -8.094 5.233 -2.735 1.183 H5 520 30 520 H6 H6 H 0 1 N N N 68.999 37.130 -6.873 3.598 -0.909 1.199 H6 520 31 520 H7 H7 H 0 1 N N N 68.920 37.658 -4.209 1.819 3.269 0.346 H7 520 32 520 H8 H8 H 0 1 N N N 69.217 37.479 -1.764 -0.587 2.772 0.308 H8 520 33 520 H9 H9 H 0 1 N N N 64.737 36.876 -3.756 2.682 -0.885 -0.308 H9 520 34 520 H10 H10 H 0 1 N N N 65.036 36.696 -1.312 0.276 -1.376 -0.345 H10 520 35 520 H11 H11 H 0 1 N N N 69.109 38.170 0.004 -1.489 -1.740 -0.362 H11 520 36 520 H12 H12 H 0 1 N N N 69.319 38.165 2.465 -3.901 -2.225 -0.399 H12 520 37 520 H13 H13 H 0 1 N N N 65.740 35.841 2.766 -4.759 1.905 0.240 H13 520 38 520 H14 H14 H 0 1 N N N 65.530 35.845 0.305 -2.351 2.408 0.290 H14 520 39 520 H15 H15 H 0 1 N N N 69.263 36.851 5.914 -7.556 -0.679 1.744 H15 520 40 520 H16 H16 H 0 1 N N N 69.456 35.926 4.582 -6.019 -1.277 2.065 H16 520 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 520 N1 C1 SING N N 1 520 C1 C6 DOUB Y N 2 520 C1 C2 SING Y N 3 520 C6 C5 SING Y N 4 520 C2 C3 DOUB Y N 5 520 C5 C4 DOUB Y N 6 520 C3 C4 SING Y N 7 520 C4 C7 SING N N 8 520 O1 C7 DOUB N N 9 520 C7 C16 SING N N 10 520 C16 C17 DOUB Y N 11 520 C16 C15 SING Y N 12 520 C17 C18 SING Y N 13 520 C15 C14 DOUB Y N 14 520 C18 C19 DOUB Y N 15 520 C14 C19 SING Y N 16 520 C19 C10 SING N N 17 520 C10 C9 DOUB Y N 18 520 C10 C11 SING Y N 19 520 C9 C8 SING Y N 20 520 C11 C12 DOUB Y N 21 520 C8 C13 DOUB Y N 22 520 C12 C13 SING Y N 23 520 C13 S2 SING N N 24 520 S2 O3 DOUB N N 25 520 S2 N2 SING N N 26 520 S2 O2 DOUB N N 27 520 C3 H1 SING N N 28 520 C2 H2 SING N N 29 520 N1 H3 SING N N 30 520 N1 H4 SING N N 31 520 C6 H5 SING N N 32 520 C5 H6 SING N N 33 520 C17 H7 SING N N 34 520 C18 H8 SING N N 35 520 C15 H9 SING N N 36 520 C14 H10 SING N N 37 520 C9 H11 SING N N 38 520 C8 H12 SING N N 39 520 C12 H13 SING N N 40 520 C11 H14 SING N N 41 520 N2 H15 SING N N 42 520 N2 H16 SING N N 43 # 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 520 SMILES ACDLabs 12.01 "c1c(ccc(c1)N)C(c2ccc(cc2)c3ccc(S(=O)(=O)N)cc3)=O" 520 InChI InChI 1.03 "InChI=1S/C19H16N2O3S/c20-17-9-5-16(6-10-17)19(22)15-3-1-13(2-4-15)14-7-11-18(12-8-14)25(21,23)24/h1-12H,20H2,(H2,21,23,24)" 520 InChIKey InChI 1.03 XKAQFZLONLOUSN-UHFFFAOYSA-N 520 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)C(=O)c2ccc(cc2)c3ccc(cc3)[S](N)(=O)=O" 520 SMILES CACTVS 3.385 "Nc1ccc(cc1)C(=O)c2ccc(cc2)c3ccc(cc3)[S](N)(=O)=O" 520 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2ccc(cc2)S(=O)(=O)N)C(=O)c3ccc(cc3)N" 520 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2ccc(cc2)S(=O)(=O)N)C(=O)c3ccc(cc3)N" # 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 520 "SYSTEMATIC NAME" ACDLabs 12.01 "4'-(4-aminobenzoyl)biphenyl-4-sulfonamide" 520 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[4-(4-aminophenyl)carbonylphenyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 520 "Create component" 2015-07-15 RCSB 520 "Initial release" 2015-11-04 RCSB #