data_9M3 # _chem_comp.id 9M3 _chem_comp.name "N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H35 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-31 _chem_comp.pdbx_modified_date 2018-09-21 _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 565.665 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9M3 _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 5ZZ4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 9M3 C5 C1 C 0 1 Y N N -8.076 11.243 272.925 3.138 4.247 -0.331 C5 9M3 1 9M3 C6 C2 C 0 1 Y N N -7.288 12.395 272.755 4.043 3.203 -0.336 C6 9M3 2 9M3 C2 C3 C 0 1 Y N N -9.264 13.827 273.239 2.245 1.631 -0.065 C2 9M3 3 9M3 C4 C4 C 0 1 Y N N -9.431 11.325 273.245 1.788 3.996 -0.194 C4 9M3 4 9M3 O43 O1 O 0 1 N N N -5.827 14.662 274.574 6.033 2.061 0.861 O43 9M3 5 9M3 C31 C5 C 0 1 N N N -6.120 15.247 273.508 5.749 1.015 0.311 C31 9M3 6 9M3 C32 C6 C 0 1 Y N N -5.484 16.565 273.055 6.754 -0.065 0.212 C32 9M3 7 9M3 C37 C7 C 0 1 Y N N -4.989 17.483 273.985 8.030 0.114 0.750 C37 9M3 8 9M3 C36 C8 C 0 1 Y N N -4.432 18.724 273.624 8.963 -0.897 0.655 C36 9M3 9 9M3 C35 C9 C 0 1 Y N N -4.375 19.134 272.291 8.638 -2.087 0.028 C35 9M3 10 9M3 C38 C10 C 0 1 N N N -3.777 20.481 271.924 9.662 -3.187 -0.072 C38 9M3 11 9M3 C42 C11 C 0 1 N N N -2.418 20.200 271.329 9.055 -4.385 -0.805 C42 9M3 12 9M3 C41 C12 C 0 1 N N N -4.631 21.297 270.972 10.881 -2.680 -0.846 C41 9M3 13 9M3 C39 C13 C 0 1 N N N -3.597 21.418 273.112 10.092 -3.613 1.333 C39 9M3 14 9M3 C34 C14 C 0 1 Y N N -4.885 18.226 271.347 7.375 -2.270 -0.507 C34 9M3 15 9M3 C33 C15 C 0 1 Y N N -5.441 16.974 271.719 6.430 -1.270 -0.414 C33 9M3 16 9M3 N30 N1 N 0 1 N N N -7.034 14.820 272.734 4.518 0.839 -0.210 N30 9M3 17 9M3 C7 C16 C 0 1 Y N N -7.818 13.674 272.913 3.599 1.893 -0.204 C7 9M3 18 9M3 C1 C17 C 0 1 N N N -9.850 15.227 273.373 1.760 0.211 0.073 C1 9M3 19 9M3 C3 C18 C 0 1 Y N N -10.060 12.558 273.424 1.333 2.684 -0.065 C3 9M3 20 9M3 C13 C19 C 0 1 Y N N -11.524 12.574 273.726 -0.118 2.411 0.082 C13 9M3 21 9M3 N8 N2 N 0 1 Y N N -12.071 13.578 274.466 -0.836 3.096 0.967 N8 9M3 22 9M3 N12 N3 N 0 1 Y N N -12.318 11.576 273.215 -0.701 1.486 -0.675 N12 9M3 23 9M3 C11 C20 C 0 1 Y N N -13.671 11.572 273.432 -2.001 1.243 -0.543 C11 9M3 24 9M3 N10 N4 N 0 1 Y N N -14.201 12.601 274.174 -2.718 1.924 0.344 N10 9M3 25 9M3 C9 C21 C 0 1 Y N N -13.400 13.590 274.692 -2.137 2.852 1.098 C9 9M3 26 9M3 N14 N5 N 0 1 N N N -13.897 14.615 275.439 -2.883 3.562 2.016 N14 9M3 27 9M3 N24 N6 N 0 1 N N N -14.497 10.587 272.926 -2.606 0.281 -1.330 N24 9M3 28 9M3 C16 C22 C 0 1 Y N N -14.204 9.431 272.237 -3.975 0.048 -1.214 C16 9M3 29 9M3 C21 C23 C 0 1 Y N N -15.250 8.579 271.831 -4.607 0.219 0.014 C21 9M3 30 9M3 C20 C24 C 0 1 Y N N -14.983 7.376 271.135 -5.959 -0.011 0.131 C20 9M3 31 9M3 C19 C25 C 0 1 Y N N -13.656 6.986 270.834 -6.697 -0.417 -0.984 C19 9M3 32 9M3 C18 C26 C 0 1 Y N N -12.616 7.843 271.227 -6.059 -0.588 -2.216 C18 9M3 33 9M3 C17 C27 C 0 1 Y N N -12.888 9.043 271.917 -4.708 -0.351 -2.328 C17 9M3 34 9M3 C22 C28 C 0 1 N N N -13.318 5.723 270.049 -8.146 -0.665 -0.862 C22 9M3 35 9M3 O29 O2 O 0 1 N N N -12.442 4.946 270.435 -8.902 -0.298 -1.740 O29 9M3 36 9M3 N23 N7 N 0 1 N N N -13.964 5.525 268.877 -8.632 -1.298 0.225 N23 9M3 37 9M3 C28 C29 C 0 1 N N N -14.911 4.412 268.661 -10.057 -1.655 0.319 C28 9M3 38 9M3 C27 C30 C 0 1 N N N -15.982 4.813 267.615 -10.159 -3.136 0.702 C27 9M3 39 9M3 O26 O3 O 0 1 N N N -16.242 6.228 267.610 -9.365 -3.377 1.867 O26 9M3 40 9M3 C25 C31 C 0 1 N N N -15.097 7.056 267.322 -7.969 -3.133 1.684 C25 9M3 41 9M3 C24 C32 C 0 1 N N N -13.747 6.424 267.721 -7.753 -1.657 1.349 C24 9M3 42 9M3 H1 H1 H 0 1 N N N -7.621 10.271 272.805 3.489 5.264 -0.430 H1 9M3 43 9M3 H2 H2 H 0 1 N N N -6.245 12.286 272.495 5.099 3.406 -0.444 H2 9M3 44 9M3 H3 H3 H 0 1 N N N -10.005 10.417 273.356 1.084 4.814 -0.186 H3 9M3 45 9M3 H4 H4 H 0 1 N N N -5.036 17.227 275.033 8.286 1.042 1.240 H4 9M3 46 9M3 H5 H5 H 0 1 N N N -4.041 19.372 274.394 9.951 -0.760 1.071 H5 9M3 47 9M3 H6 H6 H 0 1 N N N -1.822 19.608 272.039 8.749 -4.081 -1.806 H6 9M3 48 9M3 H7 H7 H 0 1 N N N -2.538 19.636 270.392 9.796 -5.181 -0.877 H7 9M3 49 9M3 H8 H8 H 0 1 N N N -1.905 21.151 271.122 8.186 -4.746 -0.254 H8 9M3 50 9M3 H9 H9 H 0 1 N N N -5.613 21.486 271.430 11.314 -1.827 -0.324 H9 9M3 51 9M3 H10 H10 H 0 1 N N N -4.133 22.255 270.763 11.622 -3.476 -0.919 H10 9M3 52 9M3 H11 H11 H 0 1 N N N -4.766 20.741 270.032 10.575 -2.376 -1.847 H11 9M3 53 9M3 H12 H12 H 0 1 N N N -2.983 20.924 273.879 9.224 -3.974 1.884 H12 9M3 54 9M3 H13 H13 H 0 1 N N N -3.097 22.340 272.779 10.833 -4.409 1.261 H13 9M3 55 9M3 H14 H14 H 0 1 N N N -4.581 21.667 273.535 10.525 -2.760 1.855 H14 9M3 56 9M3 H15 H15 H 0 1 N N N -4.853 18.491 270.300 7.126 -3.203 -0.992 H15 9M3 57 9M3 H16 H16 H 0 1 N N N -5.839 16.324 270.954 5.445 -1.414 -0.832 H16 9M3 58 9M3 H17 H17 H 0 1 N N N -7.211 15.359 271.911 4.270 -0.019 -0.589 H17 9M3 59 9M3 H18 H18 H 0 1 N N N -10.222 15.565 272.394 1.475 -0.173 -0.906 H18 9M3 60 9M3 H19 H19 H 0 1 N N N -10.680 15.209 274.094 2.557 -0.406 0.488 H19 9M3 61 9M3 H20 H20 H 0 1 N N N -9.071 15.918 273.728 0.896 0.185 0.738 H20 9M3 62 9M3 H21 H21 H 0 1 N N N -14.888 14.513 275.529 -2.459 4.239 2.566 H21 9M3 63 9M3 H22 H22 H 0 1 N N N -13.477 14.601 276.346 -3.832 3.384 2.112 H22 9M3 64 9M3 H23 H23 H 0 1 N N N -15.472 10.739 273.087 -2.079 -0.231 -1.962 H23 9M3 65 9M3 H24 H24 H 0 1 N N N -16.272 8.848 272.054 -4.036 0.532 0.875 H24 9M3 66 9M3 H25 H25 H 0 1 N N N -15.805 6.746 270.829 -6.449 0.121 1.085 H25 9M3 67 9M3 H26 H26 H 0 1 N N N -11.594 7.580 270.998 -6.626 -0.901 -3.080 H26 9M3 68 9M3 H27 H27 H 0 1 N N N -12.066 9.681 272.207 -4.214 -0.482 -3.280 H27 9M3 69 9M3 H28 H28 H 0 1 N N N -15.406 4.167 269.612 -10.539 -1.044 1.082 H28 9M3 70 9M3 H29 H29 H 0 1 N N N -14.360 3.532 268.297 -10.541 -1.490 -0.643 H29 9M3 71 9M3 H30 H30 H 0 1 N N N -16.918 4.283 267.847 -11.198 -3.387 0.912 H30 9M3 72 9M3 H31 H31 H 0 1 N N N -15.629 4.515 266.617 -9.795 -3.751 -0.121 H31 9M3 73 9M3 H32 H32 H 0 1 N N N -15.079 7.256 266.241 -7.433 -3.381 2.600 H32 9M3 74 9M3 H33 H33 H 0 1 N N N -15.210 8.004 267.869 -7.596 -3.748 0.865 H33 9M3 75 9M3 H34 H34 H 0 1 N N N -13.344 5.848 266.875 -6.712 -1.492 1.070 H34 9M3 76 9M3 H35 H35 H 0 1 N N N -13.035 7.216 267.997 -8.003 -1.043 2.214 H35 9M3 77 # 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 9M3 C25 O26 SING N N 1 9M3 C25 C24 SING N N 2 9M3 O26 C27 SING N N 3 9M3 C27 C28 SING N N 4 9M3 C24 N23 SING N N 5 9M3 C28 N23 SING N N 6 9M3 N23 C22 SING N N 7 9M3 C22 O29 DOUB N N 8 9M3 C22 C19 SING N N 9 9M3 C19 C20 DOUB Y N 10 9M3 C19 C18 SING Y N 11 9M3 C41 C38 SING N N 12 9M3 C20 C21 SING Y N 13 9M3 C18 C17 DOUB Y N 14 9M3 C42 C38 SING N N 15 9M3 C34 C33 DOUB Y N 16 9M3 C34 C35 SING Y N 17 9M3 C33 C32 SING Y N 18 9M3 C21 C16 DOUB Y N 19 9M3 C17 C16 SING Y N 20 9M3 C38 C35 SING N N 21 9M3 C38 C39 SING N N 22 9M3 C16 N24 SING N N 23 9M3 C35 C36 DOUB Y N 24 9M3 N30 C7 SING N N 25 9M3 N30 C31 SING N N 26 9M3 C6 C7 SING Y N 27 9M3 C6 C5 DOUB Y N 28 9M3 C7 C2 DOUB Y N 29 9M3 C5 C4 SING Y N 30 9M3 N24 C11 SING N N 31 9M3 C32 C31 SING N N 32 9M3 C32 C37 DOUB Y N 33 9M3 N12 C11 DOUB Y N 34 9M3 N12 C13 SING Y N 35 9M3 C2 C1 SING N N 36 9M3 C2 C3 SING Y N 37 9M3 C4 C3 DOUB Y N 38 9M3 C3 C13 SING N N 39 9M3 C11 N10 SING Y N 40 9M3 C31 O43 DOUB N N 41 9M3 C36 C37 SING Y N 42 9M3 C13 N8 DOUB Y N 43 9M3 N10 C9 DOUB Y N 44 9M3 N8 C9 SING Y N 45 9M3 C9 N14 SING N N 46 9M3 C5 H1 SING N N 47 9M3 C6 H2 SING N N 48 9M3 C4 H3 SING N N 49 9M3 C37 H4 SING N N 50 9M3 C36 H5 SING N N 51 9M3 C42 H6 SING N N 52 9M3 C42 H7 SING N N 53 9M3 C42 H8 SING N N 54 9M3 C41 H9 SING N N 55 9M3 C41 H10 SING N N 56 9M3 C41 H11 SING N N 57 9M3 C39 H12 SING N N 58 9M3 C39 H13 SING N N 59 9M3 C39 H14 SING N N 60 9M3 C34 H15 SING N N 61 9M3 C33 H16 SING N N 62 9M3 N30 H17 SING N N 63 9M3 C1 H18 SING N N 64 9M3 C1 H19 SING N N 65 9M3 C1 H20 SING N N 66 9M3 N14 H21 SING N N 67 9M3 N14 H22 SING N N 68 9M3 N24 H23 SING N N 69 9M3 C21 H24 SING N N 70 9M3 C20 H25 SING N N 71 9M3 C18 H26 SING N N 72 9M3 C17 H27 SING N N 73 9M3 C28 H28 SING N N 74 9M3 C28 H29 SING N N 75 9M3 C27 H30 SING N N 76 9M3 C27 H31 SING N N 77 9M3 C25 H32 SING N N 78 9M3 C25 H33 SING N N 79 9M3 C24 H34 SING N N 80 9M3 C24 H35 SING N N 81 # 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 9M3 SMILES ACDLabs 12.01 "c1cc(c(C)c(c1)NC(=O)c2ccc(C(C)(C)C)cc2)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N" 9M3 InChI InChI 1.03 "InChI=1S/C32H35N7O3/c1-20-25(6-5-7-26(20)35-28(40)21-8-12-23(13-9-21)32(2,3)4)27-36-30(33)38-31(37-27)34-24-14-10-22(11-15-24)29(41)39-16-18-42-19-17-39/h5-15H,16-19H2,1-4H3,(H,35,40)(H3,33,34,36,37,38)" 9M3 InChIKey InChI 1.03 BRQYZNVVGDQNTM-UHFFFAOYSA-N 9M3 SMILES_CANONICAL CACTVS 3.385 "Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3" 9M3 SMILES CACTVS 3.385 "Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3" 9M3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N" 9M3 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N" # 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 9M3 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide" 9M3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[4-azanyl-6-[(4-morpholin-4-ylcarbonylphenyl)amino]-1,3,5-triazin-2-yl]-2-methyl-phenyl]-4-~{tert}-butyl-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 9M3 "Create component" 2018-05-31 PDBJ 9M3 "Initial release" 2018-09-26 RCSB #