data_DXM # _chem_comp.id DXM _chem_comp.name "N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H24 F2 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-10 _chem_comp.pdbx_modified_date 2018-11-02 _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 510.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DXM _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 6BKW _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 DXM C4 C1 C 0 1 N N N 42.555 -17.936 10.865 -3.315 0.893 0.811 C4 DXM 1 DXM C5 C2 C 0 1 N N N 43.109 -18.122 9.667 -2.046 0.281 0.850 C5 DXM 2 DXM C6 C3 C 0 1 N N N 42.797 -14.830 8.039 -2.928 -3.270 1.322 C6 DXM 3 DXM N1 N1 N 0 1 Y N N 41.271 -18.819 14.905 -8.495 0.061 -1.199 N1 DXM 4 DXM C7 C4 C 0 1 N N N 42.177 -15.643 10.255 -4.305 -1.274 1.106 C7 DXM 5 DXM C8 C5 C 0 1 Y N N 43.655 -19.442 9.208 -0.824 1.110 0.710 C8 DXM 6 DXM N2 N2 N 0 1 Y N N 41.639 -18.475 13.612 -7.894 0.699 -0.106 N2 DXM 7 DXM C9 C6 C 0 1 Y N N 43.530 -19.876 7.874 0.435 0.510 0.742 C9 DXM 8 DXM C10 C7 C 0 1 Y N N 44.018 -21.099 7.457 1.574 1.291 0.610 C10 DXM 9 DXM C11 C8 C 0 1 N N N 44.886 -21.623 5.269 3.764 1.022 -0.284 C11 DXM 10 DXM C12 C9 C 0 1 Y N N 44.718 -22.014 3.836 5.044 0.310 -0.327 C12 DXM 11 DXM N3 N3 N 0 1 N N N 41.484 -16.403 12.409 -5.702 0.718 0.910 N3 DXM 12 DXM C13 C10 C 0 1 Y N N 43.631 -22.313 3.215 6.052 0.549 -1.211 C13 DXM 13 DXM C14 C11 C 0 1 Y N N 43.808 -22.564 1.959 7.158 -0.263 -1.039 C14 DXM 14 DXM C15 C12 C 0 1 Y N N 45.096 -22.517 1.598 7.037 -1.147 -0.023 C15 DXM 15 DXM N4 N4 N 0 1 N N N 43.197 -17.133 8.762 -1.937 -1.019 1.010 N4 DXM 16 DXM C1 C13 C 0 1 N N N 41.549 -20.225 15.296 -9.887 0.217 -1.628 C1 DXM 17 DXM C16 C14 C 0 1 N N N 45.607 -22.788 0.196 8.107 -2.148 0.372 C16 DXM 18 DXM C17 C15 C 0 1 N N N 44.565 -23.505 -0.644 9.110 -2.276 -0.777 C17 DXM 19 DXM C18 C16 C 0 1 N N N 43.208 -22.834 -0.504 9.558 -0.875 -1.205 C18 DXM 20 DXM C19 C17 C 0 1 N N N 42.720 -22.881 0.939 8.401 -0.171 -1.915 C19 DXM 21 DXM C2 C18 C 0 1 Y N N 41.317 -17.172 13.544 -6.642 0.310 -0.042 C2 DXM 22 DXM C20 C19 C 0 1 Y N N 44.648 -21.893 8.383 1.457 2.668 0.447 C20 DXM 23 DXM C21 C20 C 0 1 Y N N 44.789 -21.488 9.701 0.207 3.261 0.416 C21 DXM 24 DXM C22 C21 C 0 1 Y N N 44.296 -20.259 10.123 -0.931 2.489 0.540 C22 DXM 25 DXM C23 C22 C 0 1 Y N N 40.748 -16.696 14.714 -6.412 -0.588 -1.097 C23 DXM 26 DXM C24 C23 C 0 1 Y N N 40.741 -17.793 15.551 -7.565 -0.717 -1.792 C24 DXM 27 DXM C25 C24 C 0 1 N N N 40.165 -17.641 16.936 -7.776 -1.579 -3.010 C25 DXM 28 DXM C3 C25 C 0 1 N N N 42.083 -16.754 11.219 -4.439 0.128 0.940 C3 DXM 29 DXM F1 F1 F 0 1 N N N 42.923 -19.119 6.947 0.545 -0.827 0.901 F1 DXM 30 DXM F2 F2 F 0 1 N N N 45.138 -23.099 8.024 2.567 3.428 0.320 F2 DXM 31 DXM N5 N5 N 0 1 N N N 42.705 -15.872 9.062 -3.075 -1.824 1.144 N5 DXM 32 DXM N6 N6 N 0 1 N N N 43.852 -21.486 6.103 2.842 0.695 0.642 N6 DXM 33 DXM O1 O1 O 0 1 N N N 41.723 -14.504 10.556 -5.296 -1.976 1.223 O1 DXM 34 DXM O2 O2 O 0 1 N N N 46.014 -21.403 5.712 3.535 1.910 -1.084 O2 DXM 35 DXM S1 S1 S 0 1 Y N N 46.097 -22.087 2.861 5.528 -0.983 0.758 S1 DXM 36 DXM H1 H1 H 0 1 N N N 42.491 -18.763 11.556 -3.398 1.963 0.684 H1 DXM 37 DXM H63 H2 H 0 1 N N N 43.273 -15.242 7.137 -1.869 -3.530 1.324 H63 DXM 38 DXM H62 H3 H 0 1 N N N 41.788 -14.471 7.789 -3.376 -3.567 2.270 H62 DXM 39 DXM H61 H4 H 0 1 N N N 43.399 -13.993 8.422 -3.428 -3.789 0.505 H61 DXM 40 DXM H2 H5 H 0 1 N N N 42.665 -22.351 3.696 5.992 1.306 -1.979 H2 DXM 41 DXM H11 H7 H 0 1 N N N 42.015 -20.755 14.452 -10.506 -0.531 -1.131 H11 DXM 42 DXM H12 H8 H 0 1 N N N 42.231 -20.237 16.159 -10.240 1.214 -1.363 H12 DXM 43 DXM H13 H9 H 0 1 N N N 40.606 -20.723 15.567 -9.952 0.083 -2.707 H13 DXM 44 DXM H162 H10 H 0 0 N N N 46.509 -23.414 0.259 8.620 -1.799 1.268 H162 DXM 45 DXM H161 H11 H 0 0 N N N 45.858 -21.831 -0.285 7.647 -3.116 0.568 H161 DXM 46 DXM H172 H12 H 0 0 N N N 44.488 -24.550 -0.309 9.975 -2.849 -0.444 H172 DXM 47 DXM H171 H13 H 0 0 N N N 44.873 -23.480 -1.700 8.637 -2.781 -1.619 H171 DXM 48 DXM H182 H14 H 0 0 N N N 43.292 -21.784 -0.821 9.849 -0.301 -0.326 H182 DXM 49 DXM H181 H15 H 0 0 N N N 42.482 -23.354 -1.146 10.406 -0.957 -1.885 H181 DXM 50 DXM H192 H16 H 0 0 N N N 41.908 -22.148 1.056 8.209 -0.656 -2.872 H192 DXM 51 DXM H191 H17 H 0 0 N N N 42.334 -23.891 1.144 8.656 0.876 -2.079 H191 DXM 52 DXM H21 H18 H 0 1 N N N 45.288 -22.135 10.408 0.121 4.330 0.289 H21 DXM 53 DXM H22 H19 H 0 1 N N N 44.411 -19.946 11.150 -1.905 2.955 0.511 H22 DXM 54 DXM H23 H20 H 0 1 N N N 40.392 -15.698 14.923 -5.479 -1.085 -1.317 H23 DXM 55 DXM H253 H21 H 0 0 N N N 39.089 -17.868 16.913 -7.554 -1.000 -3.907 H253 DXM 56 DXM H252 H22 H 0 0 N N N 40.672 -18.336 17.622 -7.114 -2.443 -2.962 H252 DXM 57 DXM H251 H23 H 0 0 N N N 40.315 -16.608 17.284 -8.812 -1.916 -3.042 H251 DXM 58 DXM H4 H24 H 0 1 N N N 42.929 -21.662 5.761 3.055 0.045 1.330 H4 DXM 59 DXM H5 H25 H 0 1 N N N 41.124 -15.471 12.457 -5.928 1.412 1.549 H5 DXM 60 # 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 DXM C17 C18 SING N N 1 DXM C17 C16 SING N N 2 DXM C18 C19 SING N N 3 DXM C16 C15 SING N N 4 DXM C19 C14 SING N N 5 DXM C15 C14 DOUB Y N 6 DXM C15 S1 SING Y N 7 DXM C14 C13 SING Y N 8 DXM S1 C12 SING Y N 9 DXM C13 C12 DOUB Y N 10 DXM C12 C11 SING N N 11 DXM C11 O2 DOUB N N 12 DXM C11 N6 SING N N 13 DXM N6 C10 SING N N 14 DXM F1 C9 SING N N 15 DXM C10 C9 DOUB Y N 16 DXM C10 C20 SING Y N 17 DXM C9 C8 SING Y N 18 DXM F2 C20 SING N N 19 DXM C6 N5 SING N N 20 DXM C20 C21 DOUB Y N 21 DXM N4 N5 SING N N 22 DXM N4 C5 DOUB N N 23 DXM N5 C7 SING N N 24 DXM C8 C5 SING N N 25 DXM C8 C22 DOUB Y N 26 DXM C5 C4 SING N N 27 DXM C21 C22 SING Y N 28 DXM C7 O1 DOUB N N 29 DXM C7 C3 SING N N 30 DXM C4 C3 DOUB N N 31 DXM C3 N3 SING N N 32 DXM N3 C2 SING N N 33 DXM C2 N2 DOUB Y N 34 DXM C2 C23 SING Y N 35 DXM N2 N1 SING Y N 36 DXM C23 C24 DOUB Y N 37 DXM N1 C1 SING N N 38 DXM N1 C24 SING Y N 39 DXM C24 C25 SING N N 40 DXM C4 H1 SING N N 41 DXM C6 H63 SING N N 42 DXM C6 H62 SING N N 43 DXM C6 H61 SING N N 44 DXM C13 H2 SING N N 45 DXM C1 H11 SING N N 46 DXM C1 H12 SING N N 47 DXM C1 H13 SING N N 48 DXM C16 H162 SING N N 49 DXM C16 H161 SING N N 50 DXM C17 H172 SING N N 51 DXM C17 H171 SING N N 52 DXM C18 H182 SING N N 53 DXM C18 H181 SING N N 54 DXM C19 H192 SING N N 55 DXM C19 H191 SING N N 56 DXM C21 H21 SING N N 57 DXM C22 H22 SING N N 58 DXM C23 H23 SING N N 59 DXM C25 H253 SING N N 60 DXM C25 H252 SING N N 61 DXM C25 H251 SING N N 62 DXM N6 H4 SING N N 63 DXM N3 H5 SING N N 64 # 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 DXM SMILES ACDLabs 12.01 "C1=C(C(=O)N(C)N=C1c2ccc(c(c2F)NC(=O)c3cc4c(s3)CCCC4)F)Nc5nn(C)c(c5)C" DXM InChI InChI 1.03 "InChI=1S/C25H24F2N6O2S/c1-13-10-21(31-32(13)2)28-18-12-17(30-33(3)25(18)35)15-8-9-16(26)23(22(15)27)29-24(34)20-11-14-6-4-5-7-19(14)36-20/h8-12H,4-7H2,1-3H3,(H,28,31)(H,29,34)" DXM InChIKey InChI 1.03 CAJCMVSBNVIKHV-UHFFFAOYSA-N DXM SMILES_CANONICAL CACTVS 3.385 "Cn1nc(NC2=CC(=NN(C)C2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C" DXM SMILES CACTVS 3.385 "Cn1nc(NC2=CC(=NN(C)C2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C" DXM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nn1C)NC2=CC(=NN(C2=O)C)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F" DXM SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nn1C)NC2=CC(=NN(C2=O)C)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)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 DXM "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide" DXM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxidanylidene-pyridazin-3-yl]-2,6-bis(fluoranyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DXM "Create component" 2017-11-10 RCSB DXM "Initial release" 2018-11-07 RCSB #