data_C6R # _chem_comp.id C6R _chem_comp.name "N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 F2 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2019-08-23 _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 469.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C6R _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 6JSE _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 C6R C1 C1 C 0 1 Y N N 21.532 39.241 -7.540 -0.243 -0.797 -2.040 C1 C6R 1 C6R C2 C2 C 0 1 Y N N 21.327 38.541 -8.733 1.018 -1.197 -2.435 C2 C6R 2 C6R C3 C3 C 0 1 Y N N 20.037 38.128 -9.087 2.084 -1.095 -1.558 C3 C6R 3 C6R C4 C4 C 0 1 Y N N 18.868 38.429 -8.184 1.889 -0.590 -0.283 C4 C6R 4 C6R C5 C5 C 0 1 Y N N 19.165 39.138 -7.007 0.629 -0.189 0.116 C5 C6R 5 C6R C6 C6 C 0 1 N N S 17.432 37.995 -8.516 3.051 -0.481 0.670 C6 C6R 6 C6R C7 C7 C 0 1 N N R 16.942 38.638 -9.847 4.108 0.430 0.055 C7 C6R 7 C6R N1 N1 N 0 1 N N N 15.158 39.534 -6.098 4.999 -3.514 1.377 N1 C6R 8 C6R N2 N2 N 0 1 N N N 20.593 40.217 -5.489 -1.718 0.121 -0.362 N2 C6R 9 C6R O1 O1 O 0 1 N N N 20.964 43.623 -0.119 -7.829 0.796 1.045 O1 C6R 10 C6R C8 C8 C 0 1 N N N 16.818 40.180 -9.756 5.328 0.478 0.984 C8 C6R 11 C6R N3 N3 N 0 1 Y N N 20.387 41.381 -2.885 -4.279 0.815 0.589 N3 C6R 12 C6R C9 C9 C 0 1 N N N 15.925 39.426 -7.181 4.767 -2.192 1.078 C9 C6R 13 C6R C10 C10 C 0 1 N N N 21.673 40.822 -4.946 -2.808 -0.540 -0.800 C10 C6R 14 C6R C11 C11 C 0 1 Y N N 21.491 41.578 -3.654 -4.148 -0.171 -0.297 C11 C6R 15 C6R C12 C12 C 0 1 Y N N 20.189 42.040 -1.731 -5.472 1.143 1.036 C12 C6R 16 C6R C13 C13 C 0 1 Y N N 21.152 42.952 -1.303 -6.601 0.458 0.583 C13 C6R 17 C6R C14 C14 C 0 1 Y N N 22.457 42.490 -3.223 -5.276 -0.855 -0.749 C14 C6R 18 C6R C15 C15 C 0 1 N N N 17.464 36.462 -8.612 2.561 0.147 1.976 C15 C6R 19 C6R F1 F1 F 0 1 N N N 22.909 43.624 1.107 -8.963 -1.213 1.132 F1 C6R 20 C6R C17 C16 C 0 1 N N N 21.982 44.429 0.490 -8.940 0.053 0.539 C17 C6R 21 C6R N4 N4 N 0 1 Y N N 22.263 43.144 -2.065 -6.472 -0.524 -0.299 N4 C6R 22 C6R O O2 O 0 1 N N N 22.795 40.799 -5.436 -2.688 -1.441 -1.608 O C6R 23 C6R C C17 C 0 1 Y N N 20.462 39.546 -6.675 -0.442 -0.291 -0.763 C C6R 24 C6R F F2 F 0 1 N N N 19.852 37.459 -10.236 3.317 -1.488 -1.946 F C6R 25 C6R N N5 N 0 1 N N N 16.515 38.315 -7.401 3.553 -1.809 0.949 N C6R 26 C6R S S1 S 0 1 N N N 16.086 40.735 -8.221 6.158 -1.131 0.896 S C6R 27 C6R C16 C18 C 0 1 Y N N 15.711 37.972 -10.416 3.543 1.817 -0.110 C16 C6R 28 C6R C22 C19 C 0 1 Y N N 15.865 37.154 -11.550 3.466 2.665 0.979 C22 C6R 29 C6R C21 C20 C 0 1 Y N N 14.769 36.486 -12.115 2.953 3.940 0.827 C21 C6R 30 C6R C20 C21 C 0 1 Y N N 13.495 36.625 -11.551 2.519 4.367 -0.414 C20 C6R 31 C6R C19 C22 C 0 1 Y N N 13.315 37.422 -10.414 2.597 3.520 -1.503 C19 C6R 32 C6R C18 C23 C 0 1 Y N N 14.416 38.088 -9.854 3.109 2.244 -1.351 C18 C6R 33 C6R H1 H1 H 0 1 N N N 22.531 39.554 -7.276 -1.074 -0.873 -2.726 H1 C6R 34 C6R H2 H2 H 0 1 N N N 22.163 38.319 -9.380 1.173 -1.591 -3.429 H2 C6R 35 C6R H3 H3 H 0 1 N N N 18.358 39.378 -6.330 0.477 0.205 1.110 H3 C6R 36 C6R H4 H4 H 0 1 N N N 17.747 38.452 -10.574 4.405 0.038 -0.918 H4 C6R 37 C6R H5 H5 H 0 1 N N N 14.681 40.392 -5.907 4.253 -4.125 1.485 H5 C6R 38 C6R H6 H6 H 0 1 N N N 15.059 38.757 -5.476 5.908 -3.836 1.481 H6 C6R 39 C6R H7 H7 H 0 1 N N N 19.760 40.267 -4.938 -1.818 0.883 0.230 H7 C6R 40 C6R H8 H8 H 0 1 N N N 17.823 40.618 -9.843 6.010 1.264 0.658 H8 C6R 41 C6R H9 H9 H 0 1 N N N 16.192 40.531 -10.590 5.005 0.671 2.007 H9 C6R 42 C6R H10 H10 H 0 1 N N N 19.299 41.866 -1.145 -5.578 1.943 1.754 H10 C6R 43 C6R H11 H11 H 0 1 N N N 23.346 42.667 -3.811 -5.171 -1.654 -1.467 H11 C6R 44 C6R H12 H12 H 0 1 N N N 17.814 36.042 -7.658 1.863 -0.532 2.466 H12 C6R 45 C6R H13 H13 H 0 1 N N N 16.453 36.087 -8.829 3.411 0.331 2.632 H13 C6R 46 C6R H14 H14 H 0 1 N N N 18.148 36.159 -9.418 2.058 1.090 1.760 H14 C6R 47 C6R H15 H15 H 0 1 N N N 22.480 45.033 -0.283 -9.865 0.580 0.771 H15 C6R 48 C6R H16 H16 H 0 1 N N N 21.523 45.094 1.236 -8.844 -0.053 -0.542 H16 C6R 49 C6R H17 H17 H 0 1 N N N 16.843 37.039 -11.993 3.805 2.332 1.949 H17 C6R 50 C6R H18 H18 H 0 1 N N N 14.908 35.863 -12.986 2.891 4.602 1.678 H18 C6R 51 C6R H19 H19 H 0 1 N N N 12.651 36.117 -11.993 2.117 5.363 -0.532 H19 C6R 52 C6R H20 H20 H 0 1 N N N 12.335 37.524 -9.971 2.258 3.853 -2.473 H20 C6R 53 C6R H21 H21 H 0 1 N N N 14.273 38.701 -8.977 3.174 1.584 -2.203 H21 C6R 54 # # 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 C6R C21 C20 DOUB Y N 1 C6R C21 C22 SING Y N 2 C6R C20 C19 SING Y N 3 C6R C22 C16 DOUB Y N 4 C6R C16 C18 SING Y N 5 C6R C16 C7 SING N N 6 C6R C19 C18 DOUB Y N 7 C6R F C3 SING N N 8 C6R C7 C8 SING N N 9 C6R C7 C6 SING N N 10 C6R C8 S SING N N 11 C6R C3 C2 DOUB Y N 12 C6R C3 C4 SING Y N 13 C6R C2 C1 SING Y N 14 C6R C15 C6 SING N N 15 C6R C6 C4 SING N N 16 C6R C6 N SING N N 17 C6R S C9 SING N N 18 C6R C4 C5 DOUB Y N 19 C6R C1 C DOUB Y N 20 C6R N C9 DOUB N N 21 C6R C9 N1 SING N N 22 C6R C5 C SING Y N 23 C6R C N2 SING N N 24 C6R N2 C10 SING N N 25 C6R O C10 DOUB N N 26 C6R C10 C11 SING N N 27 C6R C11 C14 DOUB Y N 28 C6R C11 N3 SING Y N 29 C6R C14 N4 SING Y N 30 C6R N3 C12 DOUB Y N 31 C6R N4 C13 DOUB Y N 32 C6R C12 C13 SING Y N 33 C6R C13 O1 SING N N 34 C6R O1 C17 SING N N 35 C6R C17 F1 SING N N 36 C6R C1 H1 SING N N 37 C6R C2 H2 SING N N 38 C6R C5 H3 SING N N 39 C6R C7 H4 SING N N 40 C6R N1 H5 SING N N 41 C6R N1 H6 SING N N 42 C6R N2 H7 SING N N 43 C6R C8 H8 SING N N 44 C6R C8 H9 SING N N 45 C6R C12 H10 SING N N 46 C6R C14 H11 SING N N 47 C6R C15 H12 SING N N 48 C6R C15 H13 SING N N 49 C6R C15 H14 SING N N 50 C6R C17 H15 SING N N 51 C6R C17 H16 SING N N 52 C6R C22 H17 SING N N 53 C6R C21 H18 SING N N 54 C6R C20 H19 SING N N 55 C6R C19 H20 SING N N 56 C6R C18 H21 SING N N 57 # # 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 C6R InChI InChI 1.03 "InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23-/m1/s1" C6R InChIKey InChI 1.03 BCDWEYSMCDBNJS-UZUQRXQVSA-N C6R SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(N=C(N)SC[C@@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F" C6R SMILES CACTVS 3.385 "C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F" C6R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1([C@H](CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF" C6R SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF" # _pdbx_chem_comp_identifier.comp_id C6R _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[3-[(4~{S},5~{R})-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-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 C6R "Create component" 2019-04-11 PDBJ C6R "Initial release" 2019-08-28 RCSB ##