data_LAJ # _chem_comp.id LAJ _chem_comp.name "N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-15 _chem_comp.pdbx_modified_date 2019-07-26 _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 398.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LAJ _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 6NZR _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 LAJ C13 C1 C 0 1 Y N N 9.570 -3.181 31.659 -4.732 1.064 0.003 C13 LAJ 1 LAJ C18 C2 C 0 1 N N N 15.791 -1.681 26.904 3.397 2.546 1.624 C18 LAJ 2 LAJ C17 C3 C 0 1 Y N N 9.272 -5.135 30.488 -6.969 1.501 0.368 C17 LAJ 3 LAJ C16 C4 C 0 1 Y N N 7.940 -5.214 30.848 -7.321 0.222 -0.013 C16 LAJ 4 LAJ C15 C5 C 0 1 Y N N 7.426 -4.228 31.666 -6.330 -0.671 -0.396 C15 LAJ 5 LAJ C11 C6 C 0 1 Y N N 14.868 -5.410 26.941 4.264 0.798 -1.682 C11 LAJ 6 LAJ C12 C7 C 0 1 Y N N 15.127 -4.290 27.722 3.458 0.754 -0.562 C12 LAJ 7 LAJ C1 C8 C 0 1 Y N N 14.239 -1.017 31.271 -0.424 -1.268 0.278 C1 LAJ 8 LAJ N1 N1 N 0 1 Y N N 13.475 -0.394 32.186 -1.706 -1.594 0.162 N1 LAJ 9 LAJ N2 N2 N 0 1 Y N N 12.218 -0.802 32.438 -2.631 -0.709 0.080 N2 LAJ 10 LAJ C2 C9 C 0 1 Y N N 11.702 -1.806 31.733 -2.374 0.596 0.107 C2 LAJ 11 LAJ C3 C10 C 0 1 Y N N 12.416 -2.471 30.734 -1.063 1.045 0.226 C3 LAJ 12 LAJ C4 C11 C 0 1 Y N N 13.748 -2.131 30.513 -0.051 0.091 0.315 C4 LAJ 13 LAJ N3 N3 N 0 1 N N N 10.396 -2.141 32.049 -3.414 1.510 0.016 N3 LAJ 14 LAJ N4 N4 N 0 1 N N N 14.629 -2.875 29.664 1.278 0.465 0.435 N4 LAJ 15 LAJ C5 C12 C 0 1 N N N 15.580 -0.393 31.020 0.604 -2.322 0.374 C5 LAJ 16 LAJ N5 N5 N 0 1 N N N 15.906 0.632 31.809 0.263 -3.614 0.196 N5 LAJ 17 LAJ O1 O1 O 0 1 N N N 16.297 -0.792 30.107 1.758 -2.025 0.615 O1 LAJ 18 LAJ C6 C13 C 0 1 N N N 17.088 1.443 31.573 1.284 -4.661 0.291 C6 LAJ 19 LAJ C7 C14 C 0 1 Y N N 14.389 -4.046 28.898 2.097 0.511 -0.696 C7 LAJ 20 LAJ C8 C15 C 0 1 Y N N 13.430 -4.990 29.280 1.552 0.312 -1.959 C8 LAJ 21 LAJ C9 C16 C 0 1 Y N N 13.166 -6.091 28.483 2.364 0.358 -3.075 C9 LAJ 22 LAJ C10 C17 C 0 1 Y N N 13.881 -6.302 27.327 3.718 0.601 -2.937 C10 LAJ 23 LAJ C14 C18 C 0 1 Y N N 8.240 -3.197 32.101 -5.015 -0.241 -0.388 C14 LAJ 24 LAJ N6 N6 N 0 1 Y N N 10.087 -4.144 30.878 -5.706 1.884 0.366 N6 LAJ 25 LAJ S1 S1 S 0 1 N N N 16.487 -3.262 27.205 4.155 1.005 1.037 S1 LAJ 26 LAJ O2 O2 O 0 1 N N N 17.400 -3.152 28.304 5.541 1.195 0.789 O2 LAJ 27 LAJ O3 O3 O 0 1 N N N 16.988 -3.775 25.968 3.691 -0.101 1.799 O3 LAJ 28 LAJ H16 H1 H 0 1 N N N 15.399 -1.267 27.845 2.315 2.425 1.667 H16 LAJ 29 LAJ H18 H2 H 0 1 N N N 16.565 -1.010 26.503 3.776 2.781 2.619 H18 LAJ 30 LAJ H17 H3 H 0 1 N N N 14.973 -1.774 26.175 3.645 3.357 0.940 H17 LAJ 31 LAJ H15 H4 H 0 1 N N N 9.678 -5.913 29.859 -7.737 2.199 0.667 H15 LAJ 32 LAJ H14 H5 H 0 1 N N N 7.318 -6.025 30.499 -8.358 -0.082 -0.008 H14 LAJ 33 LAJ H13 H6 H 0 1 N N N 6.389 -4.261 31.966 -6.579 -1.677 -0.699 H13 LAJ 34 LAJ H11 H7 H 0 1 N N N 15.434 -5.584 26.038 5.322 0.992 -1.578 H11 LAJ 35 LAJ H4 H8 H 0 1 N N N 11.941 -3.239 30.141 -0.836 2.101 0.249 H4 LAJ 36 LAJ H5 H9 H 0 1 N N N 9.963 -1.504 32.687 -3.223 2.459 -0.038 H5 LAJ 37 LAJ H6 H10 H 0 1 N N N 15.559 -2.513 29.601 1.640 0.697 1.305 H6 LAJ 38 LAJ H7 H11 H 0 1 N N N 15.318 0.849 32.588 -0.658 -3.851 0.004 H7 LAJ 39 LAJ H2 H12 H 0 1 N N N 17.156 2.225 32.343 2.055 -4.486 -0.459 H2 LAJ 40 LAJ H3 H13 H 0 1 N N N 17.984 0.806 31.617 1.732 -4.641 1.285 H3 LAJ 41 LAJ H1 H14 H 0 1 N N N 17.019 1.911 30.580 0.824 -5.634 0.119 H1 LAJ 42 LAJ H8 H15 H 0 1 N N N 12.890 -4.859 30.206 0.494 0.123 -2.067 H8 LAJ 43 LAJ H9 H16 H 0 1 N N N 12.394 -6.789 28.771 1.941 0.204 -4.056 H9 LAJ 44 LAJ H10 H17 H 0 1 N N N 13.672 -7.168 26.717 4.351 0.636 -3.811 H10 LAJ 45 LAJ H12 H18 H 0 1 N N N 7.863 -2.429 32.760 -4.219 -0.910 -0.680 H12 LAJ 46 # # 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 LAJ O3 S1 DOUB N N 1 LAJ C18 S1 SING N N 2 LAJ C11 C10 DOUB Y N 3 LAJ C11 C12 SING Y N 4 LAJ S1 C12 SING N N 5 LAJ S1 O2 DOUB N N 6 LAJ C10 C9 SING Y N 7 LAJ C12 C7 DOUB Y N 8 LAJ C9 C8 DOUB Y N 9 LAJ C7 C8 SING Y N 10 LAJ C7 N4 SING N N 11 LAJ N4 C4 SING N N 12 LAJ O1 C5 DOUB N N 13 LAJ C17 C16 DOUB Y N 14 LAJ C17 N6 SING Y N 15 LAJ C4 C3 DOUB Y N 16 LAJ C4 C1 SING Y N 17 LAJ C3 C2 SING Y N 18 LAJ C16 C15 SING Y N 19 LAJ N6 C13 DOUB Y N 20 LAJ C5 C1 SING N N 21 LAJ C5 N5 SING N N 22 LAJ C1 N1 DOUB Y N 23 LAJ C6 N5 SING N N 24 LAJ C13 N3 SING N N 25 LAJ C13 C14 SING Y N 26 LAJ C15 C14 DOUB Y N 27 LAJ C2 N3 SING N N 28 LAJ C2 N2 DOUB Y N 29 LAJ N1 N2 SING Y N 30 LAJ C18 H16 SING N N 31 LAJ C18 H18 SING N N 32 LAJ C18 H17 SING N N 33 LAJ C17 H15 SING N N 34 LAJ C16 H14 SING N N 35 LAJ C15 H13 SING N N 36 LAJ C11 H11 SING N N 37 LAJ C3 H4 SING N N 38 LAJ N3 H5 SING N N 39 LAJ N4 H6 SING N N 40 LAJ N5 H7 SING N N 41 LAJ C6 H2 SING N N 42 LAJ C6 H3 SING N N 43 LAJ C6 H1 SING N N 44 LAJ C8 H8 SING N N 45 LAJ C9 H9 SING N N 46 LAJ C10 H10 SING N N 47 LAJ C14 H12 SING N N 48 # # 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 LAJ SMILES ACDLabs 12.01 "c3(Nc1nnc(c(c1)Nc2c(cccc2)S(C)(=O)=O)C(NC)=O)ccccn3" LAJ InChI InChI 1.03 "InChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)" LAJ InChIKey InChI 1.03 KUHISBZXQSKCLH-UHFFFAOYSA-N LAJ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1nnc(Nc2ccccn2)cc1Nc3ccccc3[S](C)(=O)=O" LAJ SMILES CACTVS 3.385 "CNC(=O)c1nnc(Nc2ccccn2)cc1Nc3ccccc3[S](C)(=O)=O" LAJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1c(cc(nn1)Nc2ccccn2)Nc3ccccc3S(=O)(=O)C" LAJ SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1c(cc(nn1)Nc2ccccn2)Nc3ccccc3S(=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 LAJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide" LAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-methyl-4-[(2-methylsulfonylphenyl)amino]-6-(pyridin-2-ylamino)pyridazine-3-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 LAJ "Create component" 2019-02-15 RCSB LAJ "Initial release" 2019-07-31 RCSB ##