data_5YD # _chem_comp.id 5YD _chem_comp.name "4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 F N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-05 _chem_comp.pdbx_modified_date 2016-02-19 _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 399.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5YD _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 5H8N _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 5YD C4 C1 C 0 1 Y N N 21.160 -13.378 -26.279 7.281 -0.783 -0.923 C4 5YD 1 5YD C14 C2 C 0 1 Y N N 16.633 -8.842 -28.210 -0.454 0.373 0.309 C14 5YD 2 5YD C6 C3 C 0 1 Y N N 22.098 -15.430 -25.728 8.637 -1.771 0.656 C6 5YD 3 5YD C11 C4 C 0 1 Y N N 19.230 -9.811 -27.982 2.137 1.202 -0.208 C11 5YD 4 5YD C7 C5 C 0 1 N N N 22.552 -11.303 -26.699 5.929 1.277 -0.458 C7 5YD 5 5YD C9 C6 C 0 1 N N N 20.597 -10.375 -27.956 3.520 1.645 -0.484 C9 5YD 6 5YD C12 C7 C 0 1 Y N N 18.479 -10.011 -29.156 1.902 -0.050 0.363 C12 5YD 7 5YD C13 C8 C 0 1 Y N N 17.195 -9.538 -29.269 0.609 -0.457 0.618 C13 5YD 8 5YD C3 C9 C 0 1 Y N N 22.421 -12.770 -26.358 6.895 0.201 -0.033 C3 5YD 9 5YD C1 C10 C 0 1 Y N N 23.394 -14.906 -25.799 8.292 -0.823 1.602 C1 5YD 10 5YD C2 C11 C 0 1 Y N N 23.564 -13.544 -26.107 7.406 0.186 1.256 C2 5YD 11 5YD N5 N1 N 0 1 Y N N 21.030 -14.662 -25.966 8.126 -1.728 -0.559 N5 5YD 12 5YD N8 N2 N 0 1 N N N 21.207 -10.689 -26.786 4.558 0.839 -0.184 N8 5YD 13 5YD O10 O1 O 0 1 N N N 21.158 -10.581 -29.024 3.722 2.735 -0.982 O10 5YD 14 5YD C15 C12 C 0 1 Y N N 17.358 -8.618 -27.026 -0.228 1.615 -0.258 C15 5YD 15 5YD C16 C13 C 0 1 Y N N 18.665 -9.106 -26.902 1.060 2.034 -0.518 C16 5YD 16 5YD C17 C14 C 0 1 N N N 15.219 -8.353 -28.406 -1.865 -0.081 0.584 C17 5YD 17 5YD N18 N3 N 0 1 N N N 14.278 -8.863 -27.414 -2.386 -0.791 -0.587 N18 5YD 18 5YD S19 S1 S 0 1 N N N 13.719 -10.427 -27.344 -3.752 -1.717 -0.452 S19 5YD 19 5YD O20 O2 O 0 1 N N N 13.228 -10.464 -26.018 -4.014 -2.237 -1.749 O20 5YD 20 5YD O21 O3 O 0 1 N N N 12.913 -10.646 -28.482 -3.568 -2.540 0.692 O21 5YD 21 5YD C22 C15 C 0 1 Y N N 15.092 -11.545 -27.361 -5.085 -0.629 -0.074 C22 5YD 22 5YD C23 C16 C 0 1 Y N N 15.273 -12.440 -28.418 -5.391 -0.343 1.243 C23 5YD 23 5YD C24 C17 C 0 1 Y N N 16.392 -13.260 -28.446 -6.436 0.511 1.541 C24 5YD 24 5YD C25 C18 C 0 1 Y N N 17.322 -13.170 -27.406 -7.177 1.079 0.520 C25 5YD 25 5YD C26 C19 C 0 1 Y N N 17.160 -12.282 -26.350 -6.870 0.792 -0.800 C26 5YD 26 5YD C27 C20 C 0 1 Y N N 16.023 -11.490 -26.322 -5.821 -0.058 -1.095 C27 5YD 27 5YD F28 F1 F 0 1 N N N 18.394 -13.968 -27.417 -8.199 1.914 0.809 F28 5YD 28 5YD H1 H1 H 0 1 N N N 20.276 -12.790 -26.477 6.884 -0.780 -1.927 H1 5YD 29 5YD H2 H2 H 0 1 N N N 21.959 -16.471 -25.477 9.326 -2.560 0.918 H2 5YD 30 5YD H3 H3 H 0 1 N N N 23.066 -11.197 -27.666 6.136 2.191 0.099 H3 5YD 31 5YD H4 H4 H 0 1 N N N 23.135 -10.796 -25.916 6.044 1.468 -1.525 H4 5YD 32 5YD H5 H5 H 0 1 N N N 18.921 -10.546 -29.983 2.731 -0.698 0.605 H5 5YD 33 5YD H6 H6 H 0 1 N N N 16.629 -9.706 -30.173 0.426 -1.425 1.059 H6 5YD 34 5YD H7 H7 H 0 1 N N N 24.251 -15.538 -25.620 8.706 -0.869 2.598 H7 5YD 35 5YD H8 H8 H 0 1 N N N 24.550 -13.105 -26.149 7.122 0.942 1.972 H8 5YD 36 5YD H9 H9 H 0 1 N N N 20.721 -10.495 -25.934 4.398 -0.032 0.213 H9 5YD 37 5YD H10 H10 H 0 1 N N N 16.907 -8.070 -26.212 -1.063 2.258 -0.497 H10 5YD 38 5YD H11 H11 H 0 1 N N N 19.229 -8.945 -25.995 1.235 3.004 -0.960 H11 5YD 39 5YD H12 H12 H 0 1 N N N 15.221 -7.254 -28.350 -1.870 -0.748 1.446 H12 5YD 40 5YD H13 H13 H 0 1 N N N 14.878 -8.669 -29.403 -2.491 0.786 0.791 H13 5YD 41 5YD H14 H14 H 0 1 N N N 14.708 -8.694 -26.527 -1.931 -0.718 -1.441 H14 5YD 42 5YD H15 H15 H 0 1 N N N 14.543 -12.494 -29.212 -4.813 -0.787 2.040 H15 5YD 43 5YD H16 H16 H 0 1 N N N 16.542 -13.956 -29.258 -6.675 0.734 2.571 H16 5YD 44 5YD H17 H17 H 0 1 N N N 17.903 -12.210 -25.569 -7.448 1.235 -1.598 H17 5YD 45 5YD H18 H18 H 0 1 N N N 15.856 -10.824 -25.489 -5.579 -0.278 -2.124 H18 5YD 46 # 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 5YD C13 C12 DOUB Y N 1 5YD C13 C14 SING Y N 2 5YD C12 C11 SING Y N 3 5YD O10 C9 DOUB N N 4 5YD O21 S19 DOUB N N 5 5YD C24 C23 DOUB Y N 6 5YD C24 C25 SING Y N 7 5YD C23 C22 SING Y N 8 5YD C17 C14 SING N N 9 5YD C17 N18 SING N N 10 5YD C14 C15 DOUB Y N 11 5YD C11 C9 SING N N 12 5YD C11 C16 DOUB Y N 13 5YD C9 N8 SING N N 14 5YD F28 C25 SING N N 15 5YD N18 S19 SING N N 16 5YD C25 C26 DOUB Y N 17 5YD C22 S19 SING N N 18 5YD C22 C27 DOUB Y N 19 5YD S19 O20 DOUB N N 20 5YD C15 C16 SING Y N 21 5YD N8 C7 SING N N 22 5YD C7 C3 SING N N 23 5YD C3 C4 DOUB Y N 24 5YD C3 C2 SING Y N 25 5YD C26 C27 SING Y N 26 5YD C4 N5 SING Y N 27 5YD C2 C1 DOUB Y N 28 5YD N5 C6 DOUB Y N 29 5YD C1 C6 SING Y N 30 5YD C4 H1 SING N N 31 5YD C6 H2 SING N N 32 5YD C7 H3 SING N N 33 5YD C7 H4 SING N N 34 5YD C12 H5 SING N N 35 5YD C13 H6 SING N N 36 5YD C1 H7 SING N N 37 5YD C2 H8 SING N N 38 5YD N8 H9 SING N N 39 5YD C15 H10 SING N N 40 5YD C16 H11 SING N N 41 5YD C17 H12 SING N N 42 5YD C17 H13 SING N N 43 5YD N18 H14 SING N N 44 5YD C23 H15 SING N N 45 5YD C24 H16 SING N N 46 5YD C26 H17 SING N N 47 5YD C27 H18 SING N N 48 # 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 5YD InChI InChI 1.03 "InChI=1S/C20H18FN3O3S/c21-18-7-9-19(10-8-18)28(26,27)24-14-15-3-5-17(6-4-15)20(25)23-13-16-2-1-11-22-12-16/h1-12,24H,13-14H2,(H,23,25)" 5YD InChIKey InChI 1.03 XVMFFIALWXXWPW-UHFFFAOYSA-N 5YD SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3" 5YD SMILES CACTVS 3.385 "Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3" 5YD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cnc1)CNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)F" 5YD SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cnc1)CNC(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)F" # 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 5YD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5YD "Create component" 2016-01-05 RCSB 5YD "Initial release" 2016-02-24 RCSB #