data_F5E # _chem_comp.id F5E _chem_comp.name "~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H40 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2018-10-05 _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 496.708 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F5E _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 6GNV _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 F5E C1 C1 C 0 1 N N N 26.758 12.204 17.049 0.001 -1.257 -1.496 C1 F5E 1 F5E C2 C2 C 0 1 N N N 26.497 10.753 17.417 -0.858 -0.183 -2.166 C2 F5E 2 F5E C3 C3 C 0 1 N N N 27.645 10.291 18.272 -0.057 0.487 -3.284 C3 F5E 3 F5E C4 C4 C 0 1 N N N 26.305 9.958 16.160 -2.114 -0.829 -2.755 C4 F5E 4 F5E C5 C5 C 0 1 Y N N 26.351 8.447 16.355 -2.964 -1.382 -1.640 C5 F5E 5 F5E C6 C6 C 0 1 Y N N 25.468 7.953 17.325 -2.837 -2.725 -1.289 C6 F5E 6 F5E C7 C7 C 0 1 Y N N 25.387 6.613 17.619 -3.567 -3.292 -0.298 C7 F5E 7 F5E C8 C8 C 0 1 Y N N 26.208 5.765 16.889 -4.503 -2.523 0.427 C8 F5E 8 F5E C9 C9 C 0 1 Y N N 27.744 5.108 15.369 -5.624 -0.596 0.929 C9 F5E 9 F5E C10 C10 C 0 1 Y N N 27.092 6.251 15.879 -4.661 -1.102 0.081 C10 F5E 10 F5E C11 C11 C 0 1 Y N N 27.208 7.636 15.551 -3.838 -0.554 -0.994 C11 F5E 11 F5E C12 C12 C 0 1 Y N N 27.606 6.690 12.263 -2.004 1.872 0.267 C12 F5E 12 F5E O1 O1 O 0 1 N N N 28.403 9.039 11.884 -4.464 1.611 0.912 O1 F5E 13 F5E S S1 S 0 1 N N N 27.529 8.248 12.730 -3.693 1.971 -0.226 S F5E 14 F5E O2 O2 O 0 1 N N N 26.233 8.810 12.510 -3.841 3.210 -0.905 O2 F5E 15 F5E N3 N1 N 0 1 N N N 27.880 8.271 14.421 -3.944 0.786 -1.355 N3 F5E 16 F5E N1 N2 N 0 1 Y N N 26.308 4.403 16.975 -5.342 -2.768 1.416 N1 F5E 17 F5E N2 N3 N 0 1 Y N N 27.268 4.039 16.010 -6.032 -1.591 1.729 N2 F5E 18 F5E C28 C13 C 0 1 N N N 27.571 2.594 15.888 -7.049 -1.465 2.776 C28 F5E 19 F5E C13 C14 C 0 1 Y N N 26.442 5.937 12.175 -1.059 2.681 -0.336 C13 F5E 20 F5E C14 C15 C 0 1 Y N N 26.513 4.609 11.838 0.266 2.603 0.050 C14 F5E 21 F5E C15 C16 C 0 1 Y N N 27.723 3.984 11.555 0.646 1.715 1.039 C15 F5E 22 F5E C16 C17 C 0 1 Y N N 28.905 4.722 11.666 -0.298 0.906 1.642 C16 F5E 23 F5E C17 C18 C 0 1 Y N N 28.833 6.063 12.024 -1.624 0.988 1.260 C17 F5E 24 F5E C18 C19 C 0 1 N N N 27.733 2.496 11.211 2.092 1.626 1.455 C18 F5E 25 F5E C19 C20 C 0 1 N N N 27.820 2.112 9.732 2.807 0.584 0.593 C19 F5E 26 F5E C20 C21 C 0 1 N N N 26.441 1.714 9.264 4.275 0.493 1.016 C20 F5E 27 F5E C21 C22 C 0 1 N N N 26.120 0.251 9.557 4.990 -0.549 0.154 C21 F5E 28 F5E C22 C23 C 0 1 N N N 24.881 -0.181 8.802 6.458 -0.640 0.577 C22 F5E 29 F5E C23 C24 C 0 1 N N N 24.611 -1.614 9.124 7.144 -1.768 -0.198 C23 F5E 30 F5E C24 C25 C 0 1 N N N 23.352 -2.134 8.427 8.626 -1.815 0.184 C24 F5E 31 F5E N4 N4 N 0 1 N N N 22.239 -1.210 8.587 9.255 -0.526 -0.132 N4 F5E 32 F5E C25 C26 C 0 1 N N N 20.969 -1.655 8.056 10.705 -0.580 0.092 C25 F5E 33 F5E C26 C27 C 0 1 N N N 22.348 0.218 8.839 8.643 0.566 0.636 C26 F5E 34 F5E C27 C28 C 0 1 N N N 23.731 0.666 9.284 7.162 0.683 0.267 C27 F5E 35 F5E H1 H1 H 0 1 N N N 26.900 12.795 17.966 0.896 -0.797 -1.076 H1 F5E 36 F5E H2 H2 H 0 1 N N N 27.664 12.267 16.428 -0.570 -1.735 -0.699 H2 F5E 37 F5E H3 H3 H 0 1 N N N 25.899 12.600 16.487 0.289 -2.005 -2.235 H3 F5E 38 F5E H4 H4 H 0 1 N N N 25.573 10.704 18.011 -1.147 0.565 -1.427 H4 F5E 39 F5E H5 H5 H 0 1 N N N 27.714 10.925 19.168 0.231 -0.261 -4.023 H5 F5E 40 F5E H6 H6 H 0 1 N N N 27.480 9.246 18.574 -0.670 1.252 -3.761 H6 F5E 41 F5E H7 H7 H 0 1 N N N 28.581 10.364 17.699 0.837 0.947 -2.864 H7 F5E 42 F5E H8 H8 H 0 1 N N N 27.099 10.237 15.452 -2.682 -0.081 -3.308 H8 F5E 43 F5E H9 H9 H 0 1 N N N 25.325 10.220 15.734 -1.826 -1.637 -3.427 H9 F5E 44 F5E H10 H10 H 0 1 N N N 24.833 8.646 17.857 -2.129 -3.337 -1.828 H10 F5E 45 F5E H11 H11 H 0 1 N N N 24.718 6.239 18.380 -3.433 -4.338 -0.062 H11 F5E 46 F5E H12 H12 H 0 1 N N N 28.497 5.100 14.595 -5.984 0.422 0.947 H12 F5E 47 F5E H13 H13 H 0 1 N N N 28.817 7.925 14.475 -4.166 1.026 -2.268 H13 F5E 48 F5E H14 H14 H 0 1 N N N 26.962 2.029 16.609 -8.032 -1.681 2.356 H14 F5E 49 F5E H15 H15 H 0 1 N N N 27.338 2.256 14.868 -6.834 -2.171 3.578 H15 F5E 50 F5E H16 H16 H 0 1 N N N 28.638 2.424 16.096 -7.038 -0.450 3.173 H16 F5E 51 F5E H17 H17 H 0 1 N N N 25.484 6.396 12.371 -1.357 3.375 -1.109 H17 F5E 52 F5E H18 H18 H 0 1 N N N 25.602 4.031 11.791 1.003 3.235 -0.421 H18 F5E 53 F5E H19 H19 H 0 1 N N N 29.861 4.257 11.476 -0.001 0.213 2.415 H19 F5E 54 F5E H20 H20 H 0 1 N N N 29.745 6.634 12.120 -2.362 0.356 1.731 H20 F5E 55 F5E H21 H21 H 0 1 N N N 26.806 2.059 11.611 2.569 2.597 1.322 H21 F5E 56 F5E H22 H22 H 0 1 N N N 28.599 2.046 11.719 2.150 1.332 2.503 H22 F5E 57 F5E H23 H23 H 0 1 N N N 28.513 1.267 9.607 2.330 -0.387 0.726 H23 F5E 58 F5E H24 H24 H 0 1 N N N 28.179 2.971 9.145 2.748 0.877 -0.455 H24 F5E 59 F5E H25 H25 H 0 1 N N N 26.377 1.878 8.178 4.752 1.464 0.883 H25 F5E 60 F5E H26 H26 H 0 1 N N N 25.700 2.346 9.775 4.333 0.199 2.064 H26 F5E 61 F5E H27 H27 H 0 1 N N N 25.948 0.127 10.636 4.513 -1.520 0.287 H27 F5E 62 F5E H28 H28 H 0 1 N N N 26.970 -0.375 9.247 4.931 -0.256 -0.894 H28 F5E 63 F5E H29 H29 H 0 1 N N N 25.028 -0.048 7.720 6.518 -0.844 1.646 H29 F5E 64 F5E H30 H30 H 0 1 N N N 24.481 -1.715 10.212 6.674 -2.720 0.051 H30 F5E 65 F5E H31 H31 H 0 1 N N N 25.471 -2.218 8.800 7.050 -1.585 -1.268 H31 F5E 66 F5E H32 H32 H 0 1 N N N 23.077 -3.106 8.863 8.719 -2.013 1.252 H32 F5E 67 F5E H33 H33 H 0 1 N N N 23.562 -2.260 7.355 9.120 -2.608 -0.377 H33 F5E 68 F5E H35 H35 H 0 1 N N N 20.206 -0.882 8.232 11.144 -1.348 -0.545 H35 F5E 69 F5E H36 H36 H 0 1 N N N 21.066 -1.834 6.975 11.146 0.387 -0.149 H36 F5E 70 F5E H37 H37 H 0 1 N N N 20.669 -2.587 8.557 10.903 -0.818 1.137 H37 F5E 71 F5E H38 H38 H 0 1 N N N 22.093 0.753 7.912 8.737 0.357 1.702 H38 F5E 72 F5E H39 H39 H 0 1 N N N 21.628 0.486 9.626 9.151 1.502 0.403 H39 F5E 73 F5E H40 H40 H 0 1 N N N 23.749 0.665 10.384 7.069 0.906 -0.796 H40 F5E 74 F5E H41 H41 H 0 1 N N N 23.889 1.690 8.916 6.705 1.484 0.849 H41 F5E 75 # 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 F5E C25 N4 SING N N 1 F5E C24 N4 SING N N 2 F5E C24 C23 SING N N 3 F5E N4 C26 SING N N 4 F5E C22 C23 SING N N 5 F5E C22 C27 SING N N 6 F5E C22 C21 SING N N 7 F5E C26 C27 SING N N 8 F5E C20 C21 SING N N 9 F5E C20 C19 SING N N 10 F5E C19 C18 SING N N 11 F5E C18 C15 SING N N 12 F5E C15 C16 DOUB Y N 13 F5E C15 C14 SING Y N 14 F5E C16 C17 SING Y N 15 F5E C14 C13 DOUB Y N 16 F5E O1 S DOUB N N 17 F5E C17 C12 DOUB Y N 18 F5E C13 C12 SING Y N 19 F5E C12 S SING N N 20 F5E O2 S DOUB N N 21 F5E S N3 SING N N 22 F5E N3 C11 SING N N 23 F5E C9 C10 DOUB Y N 24 F5E C9 N2 SING Y N 25 F5E C11 C10 SING Y N 26 F5E C11 C5 DOUB Y N 27 F5E C10 C8 SING Y N 28 F5E C28 N2 SING N N 29 F5E N2 N1 SING Y N 30 F5E C4 C5 SING N N 31 F5E C4 C2 SING N N 32 F5E C5 C6 SING Y N 33 F5E C8 N1 DOUB Y N 34 F5E C8 C7 SING Y N 35 F5E C1 C2 SING N N 36 F5E C6 C7 DOUB Y N 37 F5E C2 C3 SING N N 38 F5E C1 H1 SING N N 39 F5E C1 H2 SING N N 40 F5E C1 H3 SING N N 41 F5E C2 H4 SING N N 42 F5E C3 H5 SING N N 43 F5E C3 H6 SING N N 44 F5E C3 H7 SING N N 45 F5E C4 H8 SING N N 46 F5E C4 H9 SING N N 47 F5E C6 H10 SING N N 48 F5E C7 H11 SING N N 49 F5E C9 H12 SING N N 50 F5E N3 H13 SING N N 51 F5E C28 H14 SING N N 52 F5E C28 H15 SING N N 53 F5E C28 H16 SING N N 54 F5E C13 H17 SING N N 55 F5E C14 H18 SING N N 56 F5E C16 H19 SING N N 57 F5E C17 H20 SING N N 58 F5E C18 H21 SING N N 59 F5E C18 H22 SING N N 60 F5E C19 H23 SING N N 61 F5E C19 H24 SING N N 62 F5E C20 H25 SING N N 63 F5E C20 H26 SING N N 64 F5E C21 H27 SING N N 65 F5E C21 H28 SING N N 66 F5E C22 H29 SING N N 67 F5E C23 H30 SING N N 68 F5E C23 H31 SING N N 69 F5E C24 H32 SING N N 70 F5E C24 H33 SING N N 71 F5E C25 H35 SING N N 72 F5E C25 H36 SING N N 73 F5E C25 H37 SING N N 74 F5E C26 H38 SING N N 75 F5E C26 H39 SING N N 76 F5E C27 H40 SING N N 77 F5E C27 H41 SING N N 78 # 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 F5E InChI InChI 1.03 "InChI=1S/C28H40N4O2S/c1-21(2)19-24-11-14-27-26(20-32(4)29-27)28(24)30-35(33,34)25-12-9-22(10-13-25)7-5-6-8-23-15-17-31(3)18-16-23/h9-14,20-21,23,30H,5-8,15-19H2,1-4H3" F5E InChIKey InChI 1.03 HAEBJCXYCZWIGA-UHFFFAOYSA-N F5E SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1ccc2nn(C)cc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3" F5E SMILES CACTVS 3.385 "CC(C)Cc1ccc2nn(C)cc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3" F5E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1ccc2c(c1NS(=O)(=O)c3ccc(cc3)CCCCC4CCN(CC4)C)cn(n2)C" F5E SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1ccc2c(c1NS(=O)(=O)c3ccc(cc3)CCCCC4CCN(CC4)C)cn(n2)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 F5E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]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 F5E "Create component" 2018-06-01 EBI F5E "Initial release" 2018-10-10 RCSB #