data_6PF # _chem_comp.id 6PF _chem_comp.name "N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-01 _chem_comp.pdbx_modified_date 2016-07-22 _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 460.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PF _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 5L72 _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 6PF N1 N1 N 0 1 N N N -11.633 -30.916 20.279 4.922 1.223 0.358 N1 6PF 1 6PF N3 N2 N 0 1 N N N -4.231 -34.894 22.303 -5.483 0.851 0.148 N3 6PF 2 6PF C4 C1 C 0 1 Y N N -10.226 -30.475 22.183 2.790 0.081 0.377 C4 6PF 3 6PF C5 C2 C 0 1 Y N N -11.483 -30.433 21.601 3.527 1.252 0.470 C5 6PF 4 6PF C6 C3 C 0 1 N N N -11.770 -33.489 21.149 5.108 0.672 -2.324 C6 6PF 5 6PF C7 C4 C 0 1 Y N N -8.708 -30.062 24.124 0.563 -1.061 0.400 C7 6PF 6 6PF C8 C5 C 0 1 Y N N -8.360 -29.095 25.068 1.177 -2.262 0.193 C8 6PF 7 6PF C10 C6 C 0 1 Y N N -6.563 -28.217 26.748 0.670 -4.775 -0.093 C10 6PF 8 6PF C13 C7 C 0 1 Y N N -6.525 -31.069 24.451 -1.653 -2.025 0.456 C13 6PF 9 6PF C15 C8 C 0 1 N N N -4.127 -33.685 23.115 -5.091 -0.506 0.553 C15 6PF 10 6PF C17 C9 C 0 1 N N N -4.150 -37.312 22.184 -7.191 2.603 0.212 C17 6PF 11 6PF C20 C10 C 0 1 Y N N -7.765 -31.047 23.808 -0.834 -0.941 0.530 C20 6PF 12 6PF O4 O1 O 0 1 N N N -6.455 -33.346 22.608 -2.963 0.199 -0.183 O4 6PF 13 6PF C14 C11 C 0 1 N N N -5.467 -32.976 23.241 -3.620 -0.702 0.292 C14 6PF 14 6PF C19 C12 C 0 1 N N N -3.424 -34.819 21.081 -5.366 1.021 -1.308 C19 6PF 15 6PF C18 C13 C 0 1 N N N -3.697 -36.034 20.222 -5.726 2.463 -1.678 C18 6PF 16 6PF O5 O2 O 0 1 N N N -3.432 -37.258 20.931 -7.042 2.758 -1.202 O5 6PF 17 6PF C16 C14 C 0 1 N N N -3.875 -36.100 23.047 -6.846 1.163 0.601 C16 6PF 18 6PF N2 N3 N 0 1 N N N -5.474 -31.960 24.123 -3.035 -1.880 0.589 N2 6PF 19 6PF C12 C15 C 0 1 Y N N -6.208 -30.131 25.446 -1.062 -3.345 0.236 C12 6PF 20 6PF C11 C16 C 0 1 Y N N -5.082 -30.014 26.428 -1.530 -4.613 0.110 C11 6PF 21 6PF O3 O3 O 0 1 Y N N -5.287 -28.760 27.072 -0.495 -5.441 -0.085 O3 6PF 22 6PF C9 C17 C 0 1 Y N N -7.132 -29.129 25.718 0.408 -3.442 0.103 C9 6PF 23 6PF C3 C18 C 0 1 Y N N -10.060 -30.065 23.505 1.398 0.161 0.496 C3 6PF 24 6PF C2 C19 C 0 1 Y N N -11.194 -29.645 24.203 0.807 1.404 0.707 C2 6PF 25 6PF N N4 N 0 1 Y N N -12.426 -29.567 23.679 1.543 2.495 0.794 N 6PF 26 6PF S S1 S 0 1 N N N -11.515 -32.452 19.760 5.648 0.149 -0.673 S 6PF 27 6PF O1 O4 O 0 1 N N N -12.584 -32.667 18.834 7.038 0.387 -0.504 O1 6PF 28 6PF O2 O5 O 0 1 N N N -10.167 -32.616 19.315 5.073 -1.105 -0.334 O2 6PF 29 6PF C1 C20 C 0 1 Y N N -12.566 -29.917 22.408 2.859 2.461 0.677 C1 6PF 30 6PF O O6 O 0 1 N N N -13.710 -29.669 21.726 3.570 3.613 0.769 O 6PF 31 6PF C C21 C 0 1 N N N -14.564 -28.634 22.212 2.830 4.817 0.980 C 6PF 32 6PF H1 H1 H 0 1 N N N -10.951 -30.415 19.747 5.463 1.834 0.882 H1 6PF 33 6PF H3 H3 H 0 1 N N N -9.377 -30.824 21.614 3.278 -0.869 0.213 H3 6PF 34 6PF H4 H4 H 0 1 N N N -10.957 -33.338 21.874 5.435 1.695 -2.506 H4 6PF 35 6PF H5 H5 H 0 1 N N N -12.732 -33.240 21.620 5.544 0.012 -3.074 H5 6PF 36 6PF H6 H6 H 0 1 N N N -11.781 -34.540 20.825 4.021 0.622 -2.384 H6 6PF 37 6PF H7 H7 H 0 1 N N N -9.059 -28.304 25.298 2.252 -2.310 0.099 H7 6PF 38 6PF H8 H8 H 0 1 N N N -7.021 -27.331 27.162 1.647 -5.213 -0.230 H8 6PF 39 6PF H9 H9 H 0 1 N N N -3.773 -33.959 24.120 -5.294 -0.640 1.615 H9 6PF 40 6PF H10 H10 H 0 1 N N N -3.404 -33.001 22.646 -5.663 -1.235 -0.021 H10 6PF 41 6PF H11 H11 H 0 1 N N N -5.229 -37.361 21.974 -6.519 3.290 0.726 H11 6PF 42 6PF H12 H12 H 0 1 N N N -3.842 -38.215 22.731 -8.221 2.821 0.496 H12 6PF 43 6PF H13 H13 H 0 1 N N N -7.997 -31.794 23.063 -1.265 0.035 0.692 H13 6PF 44 6PF H14 H14 H 0 1 N N N -2.357 -34.790 21.347 -4.343 0.810 -1.618 H14 6PF 45 6PF H15 H15 H 0 1 N N N -3.687 -33.908 20.523 -6.048 0.335 -1.810 H15 6PF 46 6PF H16 H16 H 0 1 N N N -3.054 -35.992 19.331 -5.011 3.145 -1.219 H16 6PF 47 6PF H17 H17 H 0 1 N N N -4.753 -36.022 19.913 -5.696 2.578 -2.761 H17 6PF 48 6PF H18 H18 H 0 1 N N N -4.477 -36.157 23.966 -7.552 0.480 0.130 H18 6PF 49 6PF H19 H19 H 0 1 N N N -2.807 -36.069 23.310 -6.904 1.056 1.684 H19 6PF 50 6PF H20 H20 H 0 1 N N N -4.617 -31.813 24.616 -3.574 -2.626 0.893 H20 6PF 51 6PF H21 H21 H 0 1 N N N -4.289 -30.725 26.608 -2.568 -4.907 0.157 H21 6PF 52 6PF H22 H22 H 0 1 N N N -11.070 -29.363 25.238 -0.266 1.475 0.799 H22 6PF 53 6PF H23 H23 H 0 1 N N N -15.446 -28.550 21.561 2.136 4.967 0.154 H23 6PF 54 6PF H24 H24 H 0 1 N N N -14.886 -28.875 23.236 2.273 4.742 1.914 H24 6PF 55 6PF H25 H25 H 0 1 N N N -14.018 -27.679 22.215 3.518 5.661 1.035 H25 6PF 56 # 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 6PF O1 S DOUB N N 1 6PF O2 S DOUB N N 2 6PF S N1 SING N N 3 6PF S C6 SING N N 4 6PF C18 O5 SING N N 5 6PF C18 C19 SING N N 6 6PF N1 C5 SING N N 7 6PF O5 C17 SING N N 8 6PF C19 N3 SING N N 9 6PF C5 C4 DOUB Y N 10 6PF C5 C1 SING Y N 11 6PF O C SING N N 12 6PF O C1 SING N N 13 6PF C4 C3 SING Y N 14 6PF C17 C16 SING N N 15 6PF N3 C16 SING N N 16 6PF N3 C15 SING N N 17 6PF C1 N DOUB Y N 18 6PF O4 C14 DOUB N N 19 6PF C15 C14 SING N N 20 6PF C14 N2 SING N N 21 6PF C3 C7 SING N N 22 6PF C3 C2 DOUB Y N 23 6PF N C2 SING Y N 24 6PF C20 C7 SING Y N 25 6PF C20 C13 DOUB Y N 26 6PF N2 C13 SING N N 27 6PF C7 C8 DOUB Y N 28 6PF C13 C12 SING Y N 29 6PF C8 C9 SING Y N 30 6PF C12 C9 SING Y N 31 6PF C12 C11 DOUB Y N 32 6PF C9 C10 DOUB Y N 33 6PF C11 O3 SING Y N 34 6PF C10 O3 SING Y N 35 6PF N1 H1 SING N N 36 6PF C4 H3 SING N N 37 6PF C6 H4 SING N N 38 6PF C6 H5 SING N N 39 6PF C6 H6 SING N N 40 6PF C8 H7 SING N N 41 6PF C10 H8 SING N N 42 6PF C15 H9 SING N N 43 6PF C15 H10 SING N N 44 6PF C17 H11 SING N N 45 6PF C17 H12 SING N N 46 6PF C20 H13 SING N N 47 6PF C19 H14 SING N N 48 6PF C19 H15 SING N N 49 6PF C18 H16 SING N N 50 6PF C18 H17 SING N N 51 6PF C16 H18 SING N N 52 6PF C16 H19 SING N N 53 6PF N2 H20 SING N N 54 6PF C11 H21 SING N N 55 6PF C2 H22 SING N N 56 6PF C H23 SING N N 57 6PF C H24 SING N N 58 6PF C H25 SING N N 59 # 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 6PF InChI InChI 1.03 "InChI=1S/C21H24N4O6S/c1-29-21-19(24-32(2,27)28)9-15(10-22-21)14-7-16-12-31-13-17(16)18(8-14)23-20(26)11-25-3-5-30-6-4-25/h7-10,12-13,24H,3-6,11H2,1-2H3,(H,23,26)" 6PF InChIKey InChI 1.03 BZDMXCRKVCKVEV-UHFFFAOYSA-N 6PF SMILES_CANONICAL CACTVS 3.385 "COc1ncc(cc1N[S](C)(=O)=O)c2cc(NC(=O)CN3CCOCC3)c4cocc4c2" 6PF SMILES CACTVS 3.385 "COc1ncc(cc1N[S](C)(=O)=O)c2cc(NC(=O)CN3CCOCC3)c4cocc4c2" 6PF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1c(cc(cn1)c2cc3cocc3c(c2)NC(=O)CN4CCOCC4)NS(=O)(=O)C" 6PF SMILES "OpenEye OEToolkits" 2.0.5 "COc1c(cc(cn1)c2cc3cocc3c(c2)NC(=O)CN4CCOCC4)NS(=O)(=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 6PF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[6-[6-methoxy-5-(methylsulfonylamino)pyridin-3-yl]-2-benzofuran-4-yl]-2-morpholin-4-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6PF "Create component" 2016-06-01 EBI 6PF "Initial release" 2016-07-27 RCSB #