data_5W3 # _chem_comp.id 5W3 _chem_comp.name ;~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethy l]ethanamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 Cl N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MI364 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 496.968 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5W3 _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 5FBV _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 5W3 C1 C1 C 0 1 Y N N 2.252 13.354 -36.404 0.017 0.264 -0.276 C1 5W3 1 5W3 C2 C2 C 0 1 Y N N 3.708 13.085 -36.124 -1.380 -0.216 -0.277 C2 5W3 2 5W3 C3 C3 C 0 1 Y N N 4.252 13.739 -35.041 -1.734 -1.339 -1.028 C3 5W3 3 5W3 C4 C4 C 0 1 Y N N 5.579 13.518 -34.708 -3.039 -1.785 -1.026 C4 5W3 4 5W3 C5 C5 C 0 1 Y N N 6.413 12.657 -35.427 -4.001 -1.118 -0.280 C5 5W3 5 5W3 C6 C6 C 0 1 Y N N 5.897 11.977 -36.540 -3.654 -0.001 0.468 C6 5W3 6 5W3 C7 C7 C 0 1 Y N N 4.535 12.192 -36.860 -2.350 0.448 0.477 C7 5W3 7 5W3 S8 S1 S 0 1 N N N 6.859 10.992 -37.402 -4.880 0.840 1.414 S8 5W3 8 5W3 O9 O1 O 0 1 N N N 6.095 10.163 -38.289 -5.576 -0.158 2.147 O9 5W3 9 5W3 O10 O2 O 0 1 N N N 7.575 10.131 -36.507 -4.226 1.943 2.028 O10 5W3 10 5W3 N11 N1 N 0 1 N N N 7.908 11.808 -38.344 -5.970 1.480 0.344 N11 5W3 11 5W3 O17 O3 O 0 1 N N N 7.724 12.518 -34.989 -5.286 -1.560 -0.282 O17 5W3 12 5W3 C18 C8 C 0 1 N N N 8.838 13.142 -35.637 -5.574 -2.714 -1.073 C18 5W3 13 5W3 C19 C9 C 0 1 Y N N 1.025 13.673 -35.612 0.438 1.571 -0.402 C19 5W3 14 5W3 C20 C10 C 0 1 N N N 0.868 13.867 -34.131 -0.454 2.774 -0.566 C20 5W3 15 5W3 N21 N2 N 0 1 Y N N 0.025 13.768 -36.525 1.766 1.587 -0.352 N21 5W3 16 5W3 N22 N3 N 0 1 Y N N 1.853 13.292 -37.666 1.146 -0.502 -0.142 N22 5W3 17 5W3 C23 C11 C 0 1 Y N N 0.532 13.533 -37.780 2.218 0.349 -0.200 C23 5W3 18 5W3 N24 N4 N 0 1 Y N N 2.664 13.012 -38.765 1.345 -1.875 0.022 N24 5W3 19 5W3 C25 C12 C 0 1 Y N N 2.177 12.954 -40.027 2.551 -2.373 0.128 C25 5W3 20 5W3 C26 C13 C 0 1 Y N N 0.799 13.196 -40.221 3.677 -1.546 0.079 C26 5W3 21 5W3 C27 C14 C 0 1 Y N N -0.073 13.495 -39.160 3.524 -0.184 -0.087 C27 5W3 22 5W3 CL CL1 CL 0 0 N N N 3.346 12.569 -41.377 2.756 -4.085 0.332 CL 5W3 23 5W3 N29 N5 N 0 1 N N N -1.407 13.708 -39.387 4.634 0.651 -0.139 N29 5W3 24 5W3 C30 C15 C 0 1 N N N -2.250 12.585 -39.811 5.981 0.087 -0.015 C30 5W3 25 5W3 C31 C16 C 0 1 N N N -3.742 12.597 -39.423 7.015 1.212 -0.104 C31 5W3 26 5W3 N32 N6 N 0 1 N N N -4.670 12.042 -40.436 8.361 0.648 0.020 N32 5W3 27 5W3 C33 C17 C 0 1 N N N -5.568 12.705 -41.221 9.438 1.458 -0.030 C33 5W3 28 5W3 C34 C18 C 0 1 N N N -5.221 14.107 -41.671 10.823 0.878 0.097 C34 5W3 29 5W3 O35 O4 O 0 1 N N N -6.633 12.184 -41.576 9.291 2.653 -0.176 O35 5W3 30 5W3 C11 C19 C 0 1 N N N 7.146 12.517 -39.380 -6.792 0.592 -0.483 C11 5W3 31 5W3 C12 C20 C 0 1 N N N 8.081 13.080 -40.444 -7.949 1.388 -1.091 C12 5W3 32 5W3 O1 O5 O 0 1 N N N 7.319 13.487 -41.593 -7.431 2.370 -1.990 O1 5W3 33 5W3 H1 H1 H 0 1 N N N 3.650 14.418 -34.456 -0.986 -1.858 -1.609 H1 5W3 34 5W3 H2 H2 H 0 1 N N N 5.988 14.035 -33.853 -3.313 -2.653 -1.607 H2 5W3 35 5W3 H3 H3 H 0 1 N N N 4.107 11.657 -37.695 -2.081 1.317 1.059 H3 5W3 36 5W3 H4 H4 H 0 1 N N N 8.546 11.168 -38.772 -6.065 2.442 0.264 H4 5W3 37 5W3 H5 H5 H 0 1 N N N 9.765 12.882 -35.105 -5.334 -2.509 -2.116 H5 5W3 38 5W3 H6 H6 H 0 1 N N N 8.901 12.790 -36.677 -4.976 -3.555 -0.721 H6 5W3 39 5W3 H7 H7 H 0 1 N N N 8.703 14.234 -35.627 -6.633 -2.960 -0.986 H7 5W3 40 5W3 H8 H8 H 0 1 N N N -0.182 14.098 -33.900 -0.708 3.175 0.415 H8 5W3 41 5W3 H9 H9 H 0 1 N N N 1.164 12.946 -33.607 0.067 3.536 -1.147 H9 5W3 42 5W3 H10 H10 H 0 1 N N N 1.507 14.699 -33.800 -1.366 2.482 -1.087 H10 5W3 43 5W3 H11 H11 H 0 1 N N N 0.400 13.149 -41.223 4.666 -1.972 0.168 H11 5W3 44 5W3 H12 H12 H 0 1 N N N -1.474 14.408 -40.098 4.517 1.607 -0.256 H12 5W3 45 5W3 H13 H13 H 0 1 N N N -1.811 11.671 -39.385 6.076 -0.419 0.945 H13 5W3 46 5W3 H14 H14 H 0 1 N N N -2.200 12.538 -40.909 6.151 -0.627 -0.821 H14 5W3 47 5W3 H15 H15 H 0 1 N N N -4.034 13.640 -39.232 6.919 1.719 -1.064 H15 5W3 48 5W3 H16 H16 H 0 1 N N N -3.857 12.009 -38.500 6.844 1.926 0.702 H16 5W3 49 5W3 H17 H17 H 0 1 N N N -4.633 11.051 -40.561 8.478 -0.307 0.137 H17 5W3 50 5W3 H18 H18 H 0 1 N N N -6.030 14.501 -42.303 10.754 -0.203 0.221 H18 5W3 51 5W3 H19 H19 H 0 1 N N N -5.096 14.754 -40.790 11.395 1.105 -0.803 H19 5W3 52 5W3 H20 H20 H 0 1 N N N -4.284 14.086 -42.246 11.321 1.312 0.964 H20 5W3 53 5W3 H21 H21 H 0 1 N N N 6.587 13.343 -38.916 -6.181 0.171 -1.281 H21 5W3 54 5W3 H22 H22 H 0 1 N N N 6.441 11.817 -39.852 -7.190 -0.214 0.134 H22 5W3 55 5W3 H23 H23 H 0 1 N N N 8.805 12.307 -40.741 -8.610 0.712 -1.633 H23 5W3 56 5W3 H24 H24 H 0 1 N N N 8.619 13.948 -40.036 -8.507 1.882 -0.296 H24 5W3 57 5W3 H25 H25 H 0 1 N N N 7.905 13.837 -42.254 -8.110 2.913 -2.414 H25 5W3 58 # # 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 5W3 C34 C33 SING N N 1 5W3 O1 C12 SING N N 2 5W3 O35 C33 DOUB N N 3 5W3 CL C25 SING N N 4 5W3 C33 N32 SING N N 5 5W3 C12 C11 SING N N 6 5W3 N32 C31 SING N N 7 5W3 C26 C25 SING Y N 8 5W3 C26 C27 DOUB Y N 9 5W3 C25 N24 DOUB Y N 10 5W3 C30 C31 SING N N 11 5W3 C30 N29 SING N N 12 5W3 N29 C27 SING N N 13 5W3 C11 N11 SING N N 14 5W3 C27 C23 SING Y N 15 5W3 N24 N22 SING Y N 16 5W3 N11 S8 SING N N 17 5W3 O9 S8 DOUB N N 18 5W3 C23 N22 SING Y N 19 5W3 C23 N21 DOUB Y N 20 5W3 N22 C1 SING Y N 21 5W3 S8 C6 SING N N 22 5W3 S8 O10 DOUB N N 23 5W3 C7 C6 DOUB Y N 24 5W3 C7 C2 SING Y N 25 5W3 C6 C5 SING Y N 26 5W3 N21 C19 SING Y N 27 5W3 C1 C2 SING N N 28 5W3 C1 C19 DOUB Y N 29 5W3 C2 C3 DOUB Y N 30 5W3 C18 O17 SING N N 31 5W3 C19 C20 SING N N 32 5W3 C5 O17 SING N N 33 5W3 C5 C4 DOUB Y N 34 5W3 C3 C4 SING Y N 35 5W3 C3 H1 SING N N 36 5W3 C4 H2 SING N N 37 5W3 C7 H3 SING N N 38 5W3 N11 H4 SING N N 39 5W3 C18 H5 SING N N 40 5W3 C18 H6 SING N N 41 5W3 C18 H7 SING N N 42 5W3 C20 H8 SING N N 43 5W3 C20 H9 SING N N 44 5W3 C20 H10 SING N N 45 5W3 C26 H11 SING N N 46 5W3 N29 H12 SING N N 47 5W3 C30 H13 SING N N 48 5W3 C30 H14 SING N N 49 5W3 C31 H15 SING N N 50 5W3 C31 H16 SING N N 51 5W3 N32 H17 SING N N 52 5W3 C34 H18 SING N N 53 5W3 C34 H19 SING N N 54 5W3 C34 H20 SING N N 55 5W3 C11 H21 SING N N 56 5W3 C11 H22 SING N N 57 5W3 C12 H23 SING N N 58 5W3 C12 H24 SING N N 59 5W3 O1 H25 SING N N 60 # # 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 5W3 InChI InChI 1.03 "InChI=1S/C20H25ClN6O5S/c1-12-19(14-4-5-16(32-3)17(10-14)33(30,31)24-8-9-28)27-20(25-12)15(11-18(21)26-27)23-7-6-22-13(2)29/h4-5,10-11,23-24,28H,6-9H2,1-3H3,(H,22,29)" 5W3 InChIKey InChI 1.03 MSAKNAXUJISZBR-UHFFFAOYSA-N 5W3 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1[S](=O)(=O)NCCO)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C" 5W3 SMILES CACTVS 3.385 "COc1ccc(cc1[S](=O)(=O)NCCO)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C" 5W3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)NCCO)OC" 5W3 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)NCCO)OC" # _pdbx_chem_comp_identifier.comp_id 5W3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-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 5W3 "Create component" 2015-12-14 EBI 5W3 "Initial release" 2016-12-28 RCSB 5W3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5W3 _pdbx_chem_comp_synonyms.name MI364 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##