data_M1J # _chem_comp.id M1J _chem_comp.name "4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 F2 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-18 _chem_comp.pdbx_modified_date 2019-06-21 _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 407.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1J _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 6OAC _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 M1J C10 C1 C 0 1 Y N N -16.576 8.463 26.741 -1.876 -1.045 0.516 C10 M1J 1 M1J N12 N1 N 0 1 Y N N -18.564 9.428 27.944 -0.466 0.939 0.631 N12 M1J 2 M1J C13 C2 C 0 1 Y N N -19.139 10.395 28.688 0.725 1.529 0.660 C13 M1J 3 M1J C15 C3 C 0 1 N N N -20.916 10.870 30.411 1.461 3.466 -0.448 C15 M1J 4 M1J C21 C4 C 0 1 Y N N -17.126 11.614 28.731 1.749 -0.529 0.527 C21 M1J 5 M1J C24 C5 C 0 1 N N N -14.303 14.250 29.165 5.044 -1.699 -0.631 C24 M1J 6 M1J C26 C6 C 0 1 N N N -16.000 14.886 30.588 3.880 -3.530 0.383 C26 M1J 7 M1J C28 C7 C 0 1 N N N -16.520 12.618 31.597 1.815 -2.990 -0.918 C28 M1J 8 M1J C02 C8 C 0 1 Y N N -15.263 6.745 25.101 -4.288 -2.315 0.506 C02 M1J 9 M1J C03 C9 C 0 1 Y N N -15.967 6.241 26.132 -4.090 -1.240 -0.357 C03 M1J 10 M1J C04 C10 C 0 1 Y N N -16.652 7.085 26.993 -2.871 -0.595 -0.362 C04 M1J 11 M1J C05 C11 C 0 1 N N N -17.461 6.457 28.184 -2.614 0.564 -1.290 C05 M1J 12 M1J C09 C12 C 0 1 Y N N -15.841 8.887 25.677 -2.150 -2.123 1.354 C09 M1J 13 M1J C11 C13 C 0 1 Y N N -17.276 9.542 27.597 -0.550 -0.387 0.549 C11 M1J 14 M1J C16 C14 C 0 1 N N N -22.163 11.818 30.346 1.591 4.983 -0.286 C16 M1J 15 M1J C18 C15 C 0 1 N N N -23.058 10.626 28.571 -0.366 5.022 1.095 C18 M1J 16 M1J C19 C16 C 0 1 N N N -21.555 10.595 28.080 -0.516 3.504 0.947 C19 M1J 17 M1J C23 C17 C 0 1 N N N -14.876 12.824 29.043 3.756 -0.872 -0.645 C23 M1J 18 M1J C27 C18 C 0 1 N N S -16.751 13.536 30.366 2.580 -2.722 0.379 C27 M1J 19 M1J F06 F1 F 0 1 N N N -18.770 6.281 27.816 -1.307 0.488 -1.781 F06 M1J 20 M1J F07 F2 F 0 1 N N N -17.413 7.264 29.314 -3.517 0.516 -2.357 F07 M1J 21 M1J N01 N2 N 0 1 N N N -14.513 5.816 24.158 -5.511 -2.968 0.516 N01 M1J 22 M1J N08 N3 N 0 1 Y N N -15.214 8.063 24.899 -3.326 -2.716 1.325 N08 M1J 23 M1J N14 N4 N 0 1 N N N -20.526 10.308 29.084 0.811 2.904 0.745 N14 M1J 24 M1J N20 N5 N 0 1 Y N N -18.406 11.499 29.080 1.832 0.795 0.609 N20 M1J 25 M1J N22 N6 N 0 1 N N N -16.350 12.810 29.168 2.899 -1.290 0.474 N22 M1J 26 M1J N29 N7 N 0 1 Y N N -16.547 10.650 27.991 0.559 -1.120 0.497 N29 M1J 27 M1J O17 O1 O 0 1 N N N -23.257 11.132 29.868 0.296 5.546 -0.060 O17 M1J 28 M1J O25 O2 O 0 1 N N N -14.624 14.809 30.387 4.713 -3.089 -0.692 O25 M1J 29 M1J H151 H1 H 0 0 N N N -21.148 10.035 31.088 0.858 3.244 -1.329 H151 M1J 30 M1J H152 H2 H 0 0 N N N -20.065 11.441 30.811 2.451 3.026 -0.564 H152 M1J 31 M1J H242 H3 H 0 0 N N N -13.208 14.208 29.065 5.657 -1.433 -1.492 H242 M1J 32 M1J H241 H4 H 0 0 N N N -14.721 14.876 28.362 5.598 -1.497 0.286 H241 M1J 33 M1J H261 H5 H 0 0 N N N -16.411 15.629 29.889 4.399 -3.381 1.330 H261 M1J 34 M1J H262 H6 H 0 0 N N N -16.181 15.216 31.622 3.651 -4.589 0.257 H262 M1J 35 M1J H281 H7 H 0 0 N N N -16.818 13.150 32.513 1.582 -4.052 -0.990 H281 M1J 36 M1J H282 H8 H 0 0 N N N -17.123 11.704 31.491 0.890 -2.414 -0.920 H282 M1J 37 M1J H283 H9 H 0 0 N N N -15.455 12.349 31.659 2.429 -2.695 -1.769 H283 M1J 38 M1J H031 H10 H 0 0 N N N -15.998 5.173 26.289 -4.883 -0.914 -1.015 H031 M1J 39 M1J H051 H11 H 0 0 N N N -17.004 5.482 28.409 -2.744 1.500 -0.746 H051 M1J 40 M1J H091 H12 H 0 0 N N N -15.778 9.946 25.475 -1.390 -2.477 2.035 H091 M1J 41 M1J H162 H13 H 0 0 N N N -21.943 12.663 29.677 2.237 5.204 0.563 H162 M1J 42 M1J H161 H14 H 0 0 N N N -22.384 12.197 31.355 2.021 5.410 -1.192 H161 M1J 43 M1J H181 H15 H 0 0 N N N -23.631 11.251 27.871 -1.352 5.478 1.187 H181 M1J 44 M1J H182 H16 H 0 0 N N N -23.445 9.597 28.545 0.223 5.246 1.984 H182 M1J 45 M1J H192 H17 H 0 0 N N N -21.478 9.825 27.299 -0.968 3.093 1.850 H192 M1J 46 M1J H191 H18 H 0 0 N N N -21.328 11.580 27.647 -1.149 3.282 0.089 H191 M1J 47 M1J H232 H19 H 0 0 N N N -14.598 12.412 28.062 4.001 0.185 -0.541 H232 M1J 48 M1J H231 H20 H 0 0 N N N -14.446 12.198 29.839 3.230 -1.034 -1.586 H231 M1J 49 M1J H271 H21 H 0 0 N N N -17.827 13.757 30.308 1.966 -3.015 1.231 H271 M1J 50 M1J H011 H22 H 0 0 N N N -14.047 6.357 23.458 -6.223 -2.675 -0.075 H011 M1J 51 M1J H012 H23 H 0 0 N N N -13.839 5.289 24.676 -5.656 -3.718 1.115 H012 M1J 52 # # 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 M1J N01 C02 SING N N 1 M1J N08 C02 DOUB Y N 2 M1J N08 C09 SING Y N 3 M1J C02 C03 SING Y N 4 M1J C09 C10 DOUB Y N 5 M1J C03 C04 DOUB Y N 6 M1J C10 C04 SING Y N 7 M1J C10 C11 SING N N 8 M1J C04 C05 SING N N 9 M1J C11 N12 DOUB Y N 10 M1J C11 N29 SING Y N 11 M1J F06 C05 SING N N 12 M1J N12 C13 SING Y N 13 M1J N29 C21 DOUB Y N 14 M1J C19 C18 SING N N 15 M1J C19 N14 SING N N 16 M1J C05 F07 SING N N 17 M1J C18 O17 SING N N 18 M1J C13 N20 DOUB Y N 19 M1J C13 N14 SING N N 20 M1J C21 N20 SING Y N 21 M1J C21 N22 SING N N 22 M1J C23 C24 SING N N 23 M1J C23 N22 SING N N 24 M1J N14 C15 SING N N 25 M1J C24 O25 SING N N 26 M1J N22 C27 SING N N 27 M1J O17 C16 SING N N 28 M1J C16 C15 SING N N 29 M1J C27 C26 SING N N 30 M1J C27 C28 SING N N 31 M1J O25 C26 SING N N 32 M1J C15 H151 SING N N 33 M1J C15 H152 SING N N 34 M1J C24 H242 SING N N 35 M1J C24 H241 SING N N 36 M1J C26 H261 SING N N 37 M1J C26 H262 SING N N 38 M1J C28 H281 SING N N 39 M1J C28 H282 SING N N 40 M1J C28 H283 SING N N 41 M1J C03 H031 SING N N 42 M1J C05 H051 SING N N 43 M1J C09 H091 SING N N 44 M1J C16 H162 SING N N 45 M1J C16 H161 SING N N 46 M1J C18 H181 SING N N 47 M1J C18 H182 SING N N 48 M1J C19 H192 SING N N 49 M1J C19 H191 SING N N 50 M1J C23 H232 SING N N 51 M1J C23 H231 SING N N 52 M1J C27 H271 SING N N 53 M1J N01 H011 SING N N 54 M1J N01 H012 SING N N 55 # # 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 M1J SMILES ACDLabs 12.01 "c1(c(cc(N)nc1)C(F)F)c3nc(nc(N2CCOCC2C)n3)N4CCOCC4" M1J InChI InChI 1.03 "InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m0/s1" M1J InChIKey InChI 1.03 SYKBZXMKAPICSO-NSHDSACASA-N M1J SMILES_CANONICAL CACTVS 3.385 "C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4" M1J SMILES CACTVS 3.385 "C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4" M1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N" M1J SMILES "OpenEye OEToolkits" 2.0.7 "CC1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)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 M1J "SYSTEMATIC NAME" ACDLabs 12.01 "4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine" M1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[bis(fluoranyl)methyl]-5-[4-[(3~{S})-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M1J "Create component" 2019-03-18 RCSB M1J "Initial release" 2019-06-26 RCSB ##