data_DTJ # _chem_comp.id DTJ _chem_comp.name "4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H36 N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-03 _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 596.676 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DTJ _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 6BIK _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 DTJ C4 C1 C 0 1 N N N 105.397 -50.065 0.844 10.203 -3.322 0.643 C4 DTJ 1 DTJ C14 C2 C 0 1 Y N N 103.884 -48.491 -7.697 3.391 2.090 -0.113 C14 DTJ 2 DTJ C5 C3 C 0 1 Y N N 105.387 -49.036 -1.417 7.927 -2.449 0.190 C5 DTJ 3 DTJ C6 C4 C 0 1 Y N N 104.437 -50.009 -1.722 6.608 -2.527 -0.221 C6 DTJ 4 DTJ C11 C5 C 0 1 N N N 103.680 -49.166 -5.352 5.459 1.005 0.336 C11 DTJ 5 DTJ C7 C6 C 0 1 Y N N 103.859 -50.059 -2.992 5.801 -1.409 -0.176 C7 DTJ 6 DTJ C8 C7 C 0 1 Y N N 104.259 -49.143 -3.982 6.318 -0.197 0.286 C8 DTJ 7 DTJ C9 C8 C 0 1 Y N N 105.225 -48.174 -3.660 7.649 -0.126 0.699 C9 DTJ 8 DTJ C10 C9 C 0 1 Y N N 105.783 -48.128 -2.392 8.444 -1.252 0.654 C10 DTJ 9 DTJ C3 C10 C 0 1 N N N 107.508 -49.285 -0.141 8.891 -4.176 -1.304 C3 DTJ 10 DTJ C1 C11 C 0 1 N N N 105.826 -47.606 0.590 8.201 -4.769 1.023 C1 DTJ 11 DTJ C2 C12 C 0 1 N N N 106.015 -48.984 -0.044 8.802 -3.674 0.138 C2 DTJ 12 DTJ O12 O1 O 0 1 N N N 102.615 -49.747 -5.562 5.912 2.059 0.738 O12 DTJ 13 DTJ N13 N1 N 0 1 N N N 104.362 -48.561 -6.363 4.174 0.933 -0.064 N13 DTJ 14 DTJ C15 C13 C 0 1 Y N N 104.118 -49.482 -8.633 3.996 3.334 -0.245 C15 DTJ 15 DTJ C16 C14 C 0 1 Y N N 103.628 -49.372 -9.917 3.225 4.480 -0.294 C16 DTJ 16 DTJ C17 C15 C 0 1 Y N N 102.908 -48.256 -10.299 1.849 4.396 -0.212 C17 DTJ 17 DTJ C18 C16 C 0 1 Y N N 102.683 -47.234 -9.376 1.234 3.152 -0.079 C18 DTJ 18 DTJ C19 C17 C 0 1 Y N N 103.156 -47.365 -8.065 2.009 1.997 -0.035 C19 DTJ 19 DTJ C20 C18 C 0 1 N N N 102.953 -46.270 -7.043 1.350 0.649 0.108 C20 DTJ 20 DTJ O21 O2 O 0 1 N N N 101.937 -46.579 -6.097 0.983 0.159 -1.183 O21 DTJ 21 DTJ C22 C19 C 0 1 N N N 101.889 -46.055 -9.795 -0.245 3.060 0.010 C22 DTJ 22 DTJ C23 C20 C 0 1 N N N 102.155 -45.408 -11.023 -0.968 2.417 -1.015 C23 DTJ 23 DTJ C24 C21 C 0 1 N N N 101.379 -44.341 -11.392 -2.328 2.333 -0.930 C24 DTJ 24 DTJ C25 C22 C 0 1 N N N 100.349 -43.903 -10.531 -2.988 2.896 0.192 C25 DTJ 25 DTJ O26 O3 O 0 1 N N N 99.670 -42.935 -10.853 -4.203 2.832 0.287 O26 DTJ 26 DTJ N27 N2 N 0 1 N N N 100.136 -44.527 -9.364 -2.262 3.503 1.152 N27 DTJ 27 DTJ N28 N3 N 0 1 N N N 100.919 -45.633 -9.017 -0.869 3.573 1.047 N28 DTJ 28 DTJ C29 C23 C 0 1 N N N 99.082 -44.053 -8.471 -2.936 4.088 2.315 C29 DTJ 29 DTJ N30 N4 N 0 1 N N N 101.505 -43.606 -12.572 -3.061 1.701 -1.936 N30 DTJ 30 DTJ C31 C24 C 0 1 Y N N 102.367 -43.789 -13.636 -3.865 0.615 -1.629 C31 DTJ 31 DTJ C32 C25 C 0 1 Y N N 103.433 -44.681 -13.582 -3.913 0.145 -0.318 C32 DTJ 32 DTJ C33 C26 C 0 1 Y N N 104.266 -44.810 -14.660 -4.709 -0.927 -0.018 C33 DTJ 33 DTJ C34 C27 C 0 1 Y N N 104.003 -44.012 -15.788 -5.453 -1.518 -1.051 C34 DTJ 34 DTJ C35 C28 C 0 1 Y N N 102.907 -43.146 -15.787 -5.356 -0.995 -2.342 C35 DTJ 35 DTJ N36 N5 N 0 1 Y N N 102.136 -43.052 -14.722 -4.582 0.042 -2.586 N36 DTJ 36 DTJ C37 C29 C 0 1 N N N 104.866 -44.129 -16.978 -6.321 -2.680 -0.779 C37 DTJ 37 DTJ O38 O4 O 0 1 N N N 105.056 -45.236 -17.435 -6.424 -3.569 -1.602 O38 DTJ 38 DTJ N39 N6 N 0 1 N N N 105.432 -43.045 -17.558 -6.999 -2.756 0.384 N39 DTJ 39 DTJ C40 C30 C 0 1 N N N 106.286 -43.179 -18.752 -7.763 -3.963 0.737 C40 DTJ 40 DTJ C41 C31 C 0 1 N N N 105.771 -42.181 -19.796 -9.176 -3.537 1.154 C41 DTJ 41 DTJ O42 O5 O 0 1 N N N 105.698 -40.856 -19.244 -9.084 -2.526 2.161 O42 DTJ 42 DTJ C43 C32 C 0 1 N N N 106.101 -40.722 -17.879 -8.443 -1.324 1.727 C43 DTJ 43 DTJ C44 C33 C 0 1 N N N 105.246 -41.677 -17.034 -6.993 -1.637 1.339 C44 DTJ 44 DTJ H1 H1 H 0 1 N N N 105.855 -50.026 1.843 10.139 -2.965 1.671 H1 DTJ 45 DTJ H2 H2 H 0 1 N N N 104.314 -49.893 0.931 10.836 -4.209 0.605 H2 DTJ 46 DTJ H3 H3 H 0 1 N N N 105.577 -51.054 0.397 10.631 -2.543 0.013 H3 DTJ 47 DTJ H4 H4 H 0 1 N N N 104.146 -50.729 -0.971 6.209 -3.465 -0.578 H4 DTJ 48 DTJ H5 H5 H 0 1 N N N 103.106 -50.800 -3.214 4.772 -1.471 -0.498 H5 DTJ 49 DTJ H6 H6 H 0 1 N N N 105.535 -47.459 -4.407 8.055 0.809 1.057 H6 DTJ 50 DTJ H7 H7 H 0 1 N N N 106.529 -47.383 -2.160 9.474 -1.199 0.974 H7 DTJ 51 DTJ H8 H8 H 0 1 N N N 107.957 -49.245 0.863 9.319 -3.397 -1.935 H8 DTJ 52 DTJ H9 H9 H 0 1 N N N 107.653 -50.289 -0.567 9.525 -5.063 -1.342 H9 DTJ 53 DTJ H10 H10 H 0 1 N N N 107.991 -48.538 -0.788 7.893 -4.427 -1.664 H10 DTJ 54 DTJ H11 H11 H 0 1 N N N 106.291 -47.594 1.587 7.203 -5.020 0.663 H11 DTJ 55 DTJ H12 H12 H 0 1 N N N 106.299 -46.842 -0.045 8.835 -5.655 0.985 H12 DTJ 56 DTJ H13 H13 H 0 1 N N N 104.752 -47.390 0.684 8.138 -4.411 2.050 H13 DTJ 57 DTJ H14 H14 H 0 1 N N N 105.247 -48.144 -6.154 3.793 0.078 -0.318 H14 DTJ 58 DTJ H15 H15 H 0 1 N N N 104.692 -50.353 -8.354 5.072 3.405 -0.310 H15 DTJ 59 DTJ H16 H16 H 0 1 N N N 103.808 -50.164 -10.629 3.700 5.445 -0.396 H16 DTJ 60 DTJ H17 H17 H 0 1 N N N 102.522 -48.175 -11.305 1.250 5.293 -0.249 H17 DTJ 61 DTJ H18 H18 H 0 1 N N N 103.899 -46.113 -6.504 2.045 -0.047 0.577 H18 DTJ 62 DTJ H19 H19 H 0 1 N N N 102.673 -45.346 -7.570 0.458 0.745 0.727 H19 DTJ 63 DTJ H20 H20 H 0 1 N N N 101.850 -45.862 -5.480 0.552 -0.706 -1.168 H20 DTJ 64 DTJ H21 H21 H 0 1 N N N 102.957 -45.749 -11.660 -0.450 1.994 -1.862 H21 DTJ 65 DTJ H22 H22 H 0 1 N N N 99.049 -44.687 -7.573 -3.016 3.339 3.102 H22 DTJ 66 DTJ H23 H23 H 0 1 N N N 99.290 -43.013 -8.178 -2.359 4.938 2.679 H23 DTJ 67 DTJ H24 H24 H 0 1 N N N 98.113 -44.101 -8.990 -3.933 4.421 2.027 H24 DTJ 68 DTJ H25 H25 H 0 1 N N N 100.878 -42.832 -12.660 -3.007 2.022 -2.850 H25 DTJ 69 DTJ H26 H26 H 0 1 N N N 103.603 -45.270 -12.693 -3.328 0.622 0.455 H26 DTJ 70 DTJ H27 H27 H 0 1 N N N 105.096 -45.500 -14.645 -4.764 -1.310 0.990 H27 DTJ 71 DTJ H28 H28 H 0 1 N N N 102.690 -42.551 -16.662 -5.923 -1.441 -3.145 H28 DTJ 72 DTJ H29 H29 H 0 1 N N N 106.222 -44.204 -19.147 -7.820 -4.628 -0.125 H29 DTJ 73 DTJ H30 H30 H 0 1 N N N 107.331 -42.949 -18.495 -7.275 -4.477 1.565 H30 DTJ 74 DTJ H31 H31 H 0 1 N N N 104.768 -42.490 -20.126 -9.707 -3.142 0.288 H31 DTJ 75 DTJ H32 H32 H 0 1 N N N 106.455 -42.175 -20.658 -9.714 -4.398 1.550 H32 DTJ 76 DTJ H33 H33 H 0 1 N N N 107.164 -40.984 -17.777 -8.972 -0.921 0.863 H33 DTJ 77 DTJ H34 H34 H 0 1 N N N 105.945 -39.686 -17.544 -8.454 -0.593 2.535 H34 DTJ 78 DTJ H35 H35 H 0 1 N N N 105.567 -41.634 -15.983 -6.432 -1.918 2.230 H35 DTJ 79 DTJ H36 H36 H 0 1 N N N 104.186 -41.391 -17.106 -6.536 -0.762 0.877 H36 DTJ 80 # 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 DTJ C41 O42 SING N N 1 DTJ C41 C40 SING N N 2 DTJ O42 C43 SING N N 3 DTJ C40 N39 SING N N 4 DTJ C43 C44 SING N N 5 DTJ N39 C44 SING N N 6 DTJ N39 C37 SING N N 7 DTJ O38 C37 DOUB N N 8 DTJ C37 C34 SING N N 9 DTJ C34 C35 DOUB Y N 10 DTJ C34 C33 SING Y N 11 DTJ C35 N36 SING Y N 12 DTJ N36 C31 DOUB Y N 13 DTJ C33 C32 DOUB Y N 14 DTJ C31 C32 SING Y N 15 DTJ C31 N30 SING N N 16 DTJ N30 C24 SING N N 17 DTJ C24 C23 DOUB N N 18 DTJ C24 C25 SING N N 19 DTJ C23 C22 SING N N 20 DTJ O26 C25 DOUB N N 21 DTJ C25 N27 SING N N 22 DTJ C17 C16 DOUB Y N 23 DTJ C17 C18 SING Y N 24 DTJ C16 C15 SING Y N 25 DTJ C22 C18 SING N N 26 DTJ C22 N28 DOUB N N 27 DTJ C18 C19 DOUB Y N 28 DTJ N27 N28 SING N N 29 DTJ N27 C29 SING N N 30 DTJ C15 C14 DOUB Y N 31 DTJ C19 C14 SING Y N 32 DTJ C19 C20 SING N N 33 DTJ C14 N13 SING N N 34 DTJ C20 O21 SING N N 35 DTJ N13 C11 SING N N 36 DTJ O12 C11 DOUB N N 37 DTJ C11 C8 SING N N 38 DTJ C8 C9 DOUB Y N 39 DTJ C8 C7 SING Y N 40 DTJ C9 C10 SING Y N 41 DTJ C7 C6 DOUB Y N 42 DTJ C10 C5 DOUB Y N 43 DTJ C6 C5 SING Y N 44 DTJ C5 C2 SING N N 45 DTJ C3 C2 SING N N 46 DTJ C2 C1 SING N N 47 DTJ C2 C4 SING N N 48 DTJ C4 H1 SING N N 49 DTJ C4 H2 SING N N 50 DTJ C4 H3 SING N N 51 DTJ C6 H4 SING N N 52 DTJ C7 H5 SING N N 53 DTJ C9 H6 SING N N 54 DTJ C10 H7 SING N N 55 DTJ C3 H8 SING N N 56 DTJ C3 H9 SING N N 57 DTJ C3 H10 SING N N 58 DTJ C1 H11 SING N N 59 DTJ C1 H12 SING N N 60 DTJ C1 H13 SING N N 61 DTJ N13 H14 SING N N 62 DTJ C15 H15 SING N N 63 DTJ C16 H16 SING N N 64 DTJ C17 H17 SING N N 65 DTJ C20 H18 SING N N 66 DTJ C20 H19 SING N N 67 DTJ O21 H20 SING N N 68 DTJ C23 H21 SING N N 69 DTJ C29 H22 SING N N 70 DTJ C29 H23 SING N N 71 DTJ C29 H24 SING N N 72 DTJ N30 H25 SING N N 73 DTJ C32 H26 SING N N 74 DTJ C33 H27 SING N N 75 DTJ C35 H28 SING N N 76 DTJ C40 H29 SING N N 77 DTJ C40 H30 SING N N 78 DTJ C41 H31 SING N N 79 DTJ C41 H32 SING N N 80 DTJ C43 H33 SING N N 81 DTJ C43 H34 SING N N 82 DTJ C44 H35 SING N N 83 DTJ C44 H36 SING N N 84 # 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 DTJ SMILES ACDLabs 12.01 "CC(c5ccc(C(=O)Nc1cccc(c1CO)C2=NN(C(C(=C2)Nc3ccc(cn3)C(=O)N4CCOCC4)=O)C)cc5)(C)C" DTJ InChI InChI 1.03 "InChI=1S/C33H36N6O5/c1-33(2,3)23-11-8-21(9-12-23)30(41)36-26-7-5-6-24(25(26)20-40)27-18-28(32(43)38(4)37-27)35-29-13-10-22(19-34-29)31(42)39-14-16-44-17-15-39/h5-13,18-19,40H,14-17,20H2,1-4H3,(H,34,35)(H,36,41)" DTJ InChIKey InChI 1.03 SXPUZMXHGHCZEG-UHFFFAOYSA-N DTJ SMILES_CANONICAL CACTVS 3.385 "CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4CO" DTJ SMILES CACTVS 3.385 "CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4CO" DTJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2CO)C3=NN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C" DTJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2CO)C3=NN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)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 DTJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide" DTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-~{tert}-butyl-~{N}-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DTJ "Create component" 2017-11-03 RCSB DTJ "Initial release" 2018-11-07 RCSB #