data_5W6 # _chem_comp.id 5W6 _chem_comp.name "~{N}-[2-[[6-chloranyl-3-[3-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H31 Cl N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-15 _chem_comp.pdbx_modified_date 2016-12-22 _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 551.058 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5W6 _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 5FBQ _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 5W6 C1 C1 C 0 1 Y N N 2.400 -11.705 36.181 -0.666 -0.101 -0.033 C1 5W6 1 5W6 C2 C2 C 0 1 Y N N 3.874 -11.536 36.006 0.706 0.448 -0.035 C2 5W6 2 5W6 C3 C3 C 0 1 Y N N 4.535 -12.282 35.039 1.057 1.452 -0.940 C3 5W6 3 5W6 C4 C4 C 0 1 Y N N 5.905 -12.127 34.860 2.338 1.962 -0.938 C4 5W6 4 5W6 C5 C5 C 0 1 Y N N 6.620 -11.226 35.641 3.279 1.478 -0.039 C5 5W6 5 5W6 C6 C6 C 0 1 Y N N 5.963 -10.472 36.604 2.934 0.480 0.862 C6 5W6 6 5W6 C7 C7 C 0 1 Y N N 4.591 -10.628 36.779 1.653 -0.031 0.872 C7 5W6 7 5W6 C8 C8 C 0 1 N N N 7.461 -11.747 40.556 5.367 -2.476 -0.725 C8 5W6 8 5W6 C9 C9 C 0 1 N N N 8.880 -12.222 40.243 6.665 -1.810 -1.189 C9 5W6 9 5W6 C10 C10 C 0 1 N N N 8.834 -13.533 39.467 6.829 -2.011 -2.697 C10 5W6 10 5W6 C12 C11 C 0 1 N N N 8.814 -10.703 38.235 6.483 -0.115 0.636 C12 5W6 11 5W6 C13 C12 C 0 1 N N N 9.630 -11.167 39.435 6.612 -0.313 -0.877 C13 5W6 12 5W6 C14 C13 C 0 1 N N N 6.745 -11.237 39.309 5.223 -2.303 0.790 C14 5W6 13 5W6 C18 C14 C 0 1 N N N 8.456 -10.249 34.398 4.828 3.008 -0.994 C18 5W6 14 5W6 C19 C15 C 0 1 Y N N 1.261 -11.782 35.240 -1.019 -1.431 0.046 C19 5W6 15 5W6 C20 C16 C 0 1 N N N 1.299 -11.697 33.737 -0.066 -2.595 0.141 C20 5W6 16 5W6 C23 C17 C 0 1 Y N N 0.572 -11.971 37.332 -2.861 -0.292 -0.067 C23 5W6 17 5W6 C25 C18 C 0 1 Y N N 1.925 -11.955 39.790 -3.335 2.422 -0.249 C25 5W6 18 5W6 C26 C19 C 0 1 Y N N 0.539 -12.109 39.800 -4.417 1.538 -0.219 C26 5W6 19 5W6 S8 S1 S 0 1 N N N 6.741 -9.421 37.526 4.133 -0.129 2.001 S8 5W6 20 5W6 O9 O1 O 0 1 N N N 5.782 -8.527 38.109 4.735 1.011 2.598 O9 5W6 21 5W6 O10 O2 O 0 1 N N N 7.663 -8.651 36.740 3.490 -1.151 2.751 O10 5W6 22 5W6 N11 N1 N 0 1 N N N 7.542 -10.152 38.721 5.317 -0.873 1.115 N11 5W6 23 5W6 O17 O3 O 0 1 N N N 7.968 -11.097 35.436 4.540 1.983 -0.041 O17 5W6 24 5W6 N21 N2 N 0 1 Y N N 0.175 -11.944 36.030 -2.346 -1.511 0.023 N21 5W6 25 5W6 N22 N3 N 0 1 Y N N 1.901 -11.830 37.410 -1.833 0.613 -0.104 N22 5W6 26 5W6 N24 N4 N 0 1 Y N N 2.600 -11.818 38.624 -2.104 1.981 -0.194 N24 5W6 27 5W6 C27 C20 C 0 1 Y N N -0.176 -12.120 38.608 -4.194 0.179 -0.124 C27 5W6 28 5W6 CL1 CL1 CL 0 0 N N N 2.821 -11.941 41.345 -3.627 4.129 -0.368 CL28 5W6 29 5W6 N29 N5 N 0 1 N N N -1.518 -12.270 38.612 -5.261 -0.711 -0.089 N29 5W6 30 5W6 C30 C21 C 0 1 N N N -2.295 -11.815 39.750 -6.636 -0.210 -0.150 C30 5W6 31 5W6 C31 C22 C 0 1 N N N -3.200 -10.635 39.415 -7.611 -1.388 -0.094 C31 5W6 32 5W6 N32 N6 N 0 1 N N N -4.053 -10.287 40.536 -8.986 -0.887 -0.155 N32 5W6 33 5W6 C33 C23 C 0 1 N N N -5.328 -9.945 40.373 -10.020 -1.751 -0.121 C33 5W6 34 5W6 C34 C24 C 0 1 N N N -5.689 -9.408 39.020 -11.435 -1.235 -0.183 C34 5W6 35 5W6 O35 O4 O 0 1 N N N -6.148 -10.051 41.270 -9.812 -2.943 -0.040 O35 5W6 36 5W6 O11 O5 O 0 1 N N N 8.505 -14.598 40.366 8.094 -1.492 -3.112 O11 5W6 37 5W6 H1 H1 H 0 1 N N N 3.986 -12.982 34.427 0.326 1.828 -1.641 H1 5W6 38 5W6 H2 H2 H 0 1 N N N 6.417 -12.710 34.109 2.610 2.738 -1.638 H2 5W6 39 5W6 H3 H3 H 0 1 N N N 4.077 -10.038 37.523 1.384 -0.804 1.577 H3 5W6 40 5W6 H4 H4 H 0 1 N N N 7.513 -10.933 41.294 4.519 -2.009 -1.226 H4 5W6 41 5W6 H5 H5 H 0 1 N N N 6.889 -12.587 40.976 5.395 -3.538 -0.969 H5 5W6 42 5W6 H6 H6 H 0 1 N N N 9.414 -12.389 41.190 7.510 -2.260 -0.669 H6 5W6 43 5W6 H7 H7 H 0 1 N N N 8.070 -13.468 38.678 6.778 -3.075 -2.930 H7 5W6 44 5W6 H8 H8 H 0 1 N N N 9.816 -13.726 39.011 6.031 -1.486 -3.223 H8 5W6 45 5W6 H9 H9 H 0 1 N N N 8.618 -11.555 37.568 7.383 -0.479 1.131 H9 5W6 46 5W6 H10 H10 H 0 1 N N N 9.369 -9.928 37.687 6.345 0.944 0.856 H10 5W6 47 5W6 H11 H11 H 0 1 N N N 10.578 -11.596 39.079 7.527 0.164 -1.230 H11 5W6 48 5W6 H12 H12 H 0 1 N N N 9.839 -10.302 40.082 5.753 0.133 -1.378 H12 5W6 49 5W6 H13 H13 H 0 1 N N N 5.749 -10.859 39.582 4.255 -2.688 1.112 H13 5W6 50 5W6 H14 H14 H 0 1 N N N 6.640 -12.055 38.582 6.019 -2.848 1.298 H14 5W6 51 5W6 H15 H15 H 0 1 N N N 9.556 -10.275 34.389 4.665 2.623 -2.001 H15 5W6 52 5W6 H16 H16 H 0 1 N N N 8.073 -10.599 33.428 4.171 3.861 -0.821 H16 5W6 53 5W6 H17 H17 H 0 1 N N N 8.115 -9.218 34.576 5.866 3.322 -0.889 H17 5W6 54 5W6 H18 H18 H 0 1 N N N 0.278 -11.788 33.338 0.185 -2.941 -0.861 H18 5W6 55 5W6 H19 H19 H 0 1 N N N 1.726 -10.729 33.435 0.842 -2.279 0.655 H19 5W6 56 5W6 H20 H20 H 0 1 N N N 1.922 -12.512 33.339 -0.536 -3.405 0.699 H20 5W6 57 5W6 H21 H21 H 0 1 N N N 0.018 -12.220 40.739 -5.427 1.918 -0.270 H21 5W6 58 5W6 H22 H22 H 0 1 N N N -1.866 -11.782 37.811 -5.094 -1.665 -0.024 H22 5W6 59 5W6 H23 H23 H 0 1 N N N -2.920 -12.648 40.104 -6.819 0.453 0.696 H23 5W6 60 5W6 H24 H24 H 0 1 N N N -1.603 -11.511 40.549 -6.782 0.339 -1.080 H24 5W6 61 5W6 H25 H25 H 0 1 N N N -2.576 -9.767 39.157 -7.428 -2.051 -0.940 H25 5W6 62 5W6 H26 H26 H 0 1 N N N -3.831 -10.901 38.554 -7.465 -1.937 0.836 H26 5W6 63 5W6 H27 H27 H 0 1 N N N -3.670 -10.305 41.460 -9.152 0.067 -0.220 H27 5W6 64 5W6 H28 H28 H 0 1 N N N -6.758 -9.149 39.001 -11.422 -0.147 -0.253 H28 5W6 65 5W6 H29 H29 H 0 1 N N N -5.091 -8.509 38.811 -11.934 -1.650 -1.059 H29 5W6 66 5W6 H30 H30 H 0 1 N N N -5.483 -10.172 38.256 -11.971 -1.535 0.717 H30 5W6 67 5W6 H31 H31 H 0 1 N N N 8.475 -15.418 39.888 8.267 -1.586 -4.059 H31 5W6 68 # 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 5W6 C20 C19 SING N N 1 5W6 C18 O17 SING N N 2 5W6 C4 C3 DOUB Y N 3 5W6 C4 C5 SING Y N 4 5W6 C3 C2 SING Y N 5 5W6 C19 N21 SING Y N 6 5W6 C19 C1 DOUB Y N 7 5W6 O17 C5 SING N N 8 5W6 C5 C6 DOUB Y N 9 5W6 C2 C1 SING N N 10 5W6 C2 C7 DOUB Y N 11 5W6 N21 C23 DOUB Y N 12 5W6 C1 N22 SING Y N 13 5W6 C6 C7 SING Y N 14 5W6 C6 S8 SING N N 15 5W6 O10 S8 DOUB N N 16 5W6 C23 N22 SING Y N 17 5W6 C23 C27 SING Y N 18 5W6 N22 N24 SING Y N 19 5W6 S8 O9 DOUB N N 20 5W6 S8 N11 SING N N 21 5W6 C12 N11 SING N N 22 5W6 C12 C13 SING N N 23 5W6 C27 N29 SING N N 24 5W6 C27 C26 DOUB Y N 25 5W6 N29 C30 SING N N 26 5W6 N24 C25 DOUB Y N 27 5W6 N11 C14 SING N N 28 5W6 C34 C33 SING N N 29 5W6 C14 C8 SING N N 30 5W6 C31 C30 SING N N 31 5W6 C31 N32 SING N N 32 5W6 C13 C9 SING N N 33 5W6 C10 C9 SING N N 34 5W6 C10 O11 SING N N 35 5W6 C25 C26 SING Y N 36 5W6 C25 CL1 SING N N 37 5W6 C9 C8 SING N N 38 5W6 C33 N32 SING N N 39 5W6 C33 O35 DOUB N N 40 5W6 C3 H1 SING N N 41 5W6 C4 H2 SING N N 42 5W6 C7 H3 SING N N 43 5W6 C8 H4 SING N N 44 5W6 C8 H5 SING N N 45 5W6 C9 H6 SING N N 46 5W6 C10 H7 SING N N 47 5W6 C10 H8 SING N N 48 5W6 C12 H9 SING N N 49 5W6 C12 H10 SING N N 50 5W6 C13 H11 SING N N 51 5W6 C13 H12 SING N N 52 5W6 C14 H13 SING N N 53 5W6 C14 H14 SING N N 54 5W6 C18 H15 SING N N 55 5W6 C18 H16 SING N N 56 5W6 C18 H17 SING N N 57 5W6 C20 H18 SING N N 58 5W6 C20 H19 SING N N 59 5W6 C20 H20 SING N N 60 5W6 C26 H21 SING N N 61 5W6 N29 H22 SING N N 62 5W6 C30 H23 SING N N 63 5W6 C30 H24 SING N N 64 5W6 C31 H25 SING N N 65 5W6 C31 H26 SING N N 66 5W6 N32 H27 SING N N 67 5W6 C34 H28 SING N N 68 5W6 C34 H29 SING N N 69 5W6 C34 H30 SING N N 70 5W6 O11 H31 SING N N 71 # 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 5W6 InChI InChI 1.03 "InChI=1S/C24H31ClN6O5S/c1-15-23(31-24(28-15)19(13-22(25)29-31)27-9-8-26-16(2)33)18-4-5-20(36-3)21(12-18)37(34,35)30-10-6-17(14-32)7-11-30/h4-5,12-13,17,27,32H,6-11,14H2,1-3H3,(H,26,33)" 5W6 InChIKey InChI 1.03 IEPPNMCWFCTFFK-UHFFFAOYSA-N 5W6 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1[S](=O)(=O)N2CCC(CO)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C" 5W6 SMILES CACTVS 3.385 "COc1ccc(cc1[S](=O)(=O)N2CCC(CO)CC2)c3n4nc(Cl)cc(NCCNC(C)=O)c4nc3C" 5W6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)N4CCC(CC4)CO)OC" 5W6 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)N4CCC(CC4)CO)OC" # 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 5W6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2-[[6-chloranyl-3-[3-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]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 5W6 "Create component" 2015-12-15 EBI 5W6 "Initial release" 2016-12-28 RCSB #