data_C86 # _chem_comp.id C86 _chem_comp.name "N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-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 "C18 H16 F5 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 2019-04-12 _chem_comp.pdbx_modified_date 2020-01-10 _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 461.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C86 _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 6JT4 _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 C86 C1 C1 C 0 1 N N N 16.179 39.457 -7.077 -2.893 -1.779 -1.844 C1 C86 1 C86 C2 C2 C 0 1 N N S 17.753 38.140 -8.446 -3.279 0.613 -1.436 C2 C86 2 C86 C3 C3 C 0 1 Y N N 19.167 38.565 -8.086 -2.072 1.274 -0.821 C3 C86 3 C86 C4 C4 C 0 1 Y N N 19.433 39.169 -6.863 -0.814 0.742 -1.028 C4 C86 4 C86 C5 C5 C 0 1 Y N N 20.720 39.556 -6.509 0.298 1.351 -0.461 C5 C86 5 C86 C6 C6 C 0 1 N N N 21.988 40.785 -4.748 2.508 0.902 0.298 C6 C86 6 C86 C7 C7 C 0 1 Y N N 21.761 41.493 -3.443 3.888 0.440 0.037 C7 C86 7 C86 N1 N1 N 0 1 N N N 15.328 39.482 -6.083 -2.388 -2.711 -2.720 N1 C86 8 C86 N2 N2 N 0 1 N N N 16.822 38.254 -7.326 -2.846 -0.547 -2.185 N2 C86 9 C86 O1 O1 O 0 1 N N N 23.094 40.775 -5.269 2.216 1.362 1.385 O1 C86 10 C86 C8 C8 C 0 1 Y N N 20.473 41.806 -1.560 5.435 -0.480 -1.383 C8 C86 11 C86 O2 O2 O 0 1 N N N 21.122 43.335 0.077 7.670 -0.802 -0.625 O2 C86 12 C86 N3 N3 N 0 1 N N N 20.884 40.172 -5.237 1.573 0.813 -0.669 N3 C86 13 C86 C9 C9 C 0 1 Y N N 21.395 42.750 -1.107 6.404 -0.384 -0.383 C9 C86 14 C86 C10 C10 C 0 1 N N N 22.110 44.209 0.637 8.611 -0.673 0.443 C10 C86 15 C86 C11 C11 C 0 1 Y N N 22.683 42.431 -2.971 4.855 0.531 1.037 C11 C86 16 C86 C12 C12 C 0 1 Y N N 21.785 39.288 -7.376 0.143 2.494 0.312 C12 C86 17 C86 C13 C13 C 0 1 Y N N 21.552 38.682 -8.602 -1.117 3.023 0.515 C13 C86 18 C86 C14 C14 C 0 1 Y N N 20.251 38.320 -8.935 -2.224 2.417 -0.055 C14 C86 19 C86 C15 C15 C 0 1 N N N 17.666 36.696 -8.939 -3.946 1.600 -2.396 C15 C86 20 C86 N4 N4 N 0 1 Y N N 20.672 41.183 -2.730 4.207 -0.069 -1.152 N4 C86 21 C86 F1 F1 F 0 1 N N N 23.056 43.492 1.222 8.367 -1.664 1.401 F1 C86 22 C86 N5 N5 N 0 1 Y N N 22.500 43.052 -1.798 6.087 0.118 0.802 N5 C86 23 C86 F2 F2 F 0 1 N N N 20.054 37.726 -10.126 -3.455 2.936 0.145 F2 C86 24 C86 C16 C16 C 0 1 N N N 17.233 38.976 -9.636 -4.266 0.264 -0.329 C16 C86 25 C86 C17 C17 C 0 1 N N S 17.309 40.478 -9.398 -3.638 -0.792 0.590 C17 C86 26 C86 S1 S1 S 0 1 N N N 16.355 40.978 -7.917 -3.570 -2.355 -0.326 S1 C86 27 C86 C18 C18 C 0 1 N N N 16.789 41.300 -10.577 -4.495 -0.962 1.846 C18 C86 28 C86 F3 F3 F 0 1 N N N 15.553 40.935 -10.926 -3.916 -1.926 2.678 F3 C86 29 C86 F4 F4 F 0 1 N N N 17.550 41.162 -11.665 -4.571 0.257 2.527 F4 C86 30 C86 F5 F5 F 0 1 N N N 16.742 42.608 -10.304 -5.781 -1.374 1.480 F5 C86 31 C86 H1 H1 H 0 1 N N N 18.621 39.342 -6.172 -0.696 -0.148 -1.628 H1 C86 32 C86 H2 H2 H 0 1 N N N 14.843 40.328 -5.862 -2.011 -2.426 -3.568 H2 C86 33 C86 H3 H3 H 0 1 N N N 15.163 38.655 -5.545 -2.408 -3.654 -2.491 H3 C86 34 C86 H4 H4 H 0 1 N N N 19.599 41.577 -0.968 5.694 -0.889 -2.349 H4 C86 35 C86 H5 H5 H 0 1 N N N 20.089 40.150 -4.631 1.785 0.377 -1.509 H5 C86 36 C86 H6 H6 H 0 1 N N N 22.555 44.819 -0.163 9.622 -0.787 0.052 H6 C86 37 C86 H7 H7 H 0 1 N N N 21.637 44.868 1.380 8.507 0.310 0.903 H7 C86 38 C86 H8 H8 H 0 1 N N N 23.558 42.659 -3.562 4.597 0.940 2.003 H8 C86 39 C86 H9 H9 H 0 1 N N N 22.792 39.554 -7.090 1.006 2.969 0.753 H9 C86 40 C86 H10 H10 H 0 1 N N N 22.367 38.495 -9.286 -1.238 3.912 1.116 H10 C86 41 C86 H11 H11 H 0 1 N N N 18.020 36.017 -8.150 -3.240 1.880 -3.178 H11 C86 42 C86 H12 H12 H 0 1 N N N 16.622 36.456 -9.188 -4.821 1.133 -2.847 H12 C86 43 C86 H13 H13 H 0 1 N N N 18.294 36.576 -9.834 -4.252 2.491 -1.847 H13 C86 44 C86 H14 H14 H 0 1 N N N 16.183 38.705 -9.820 -4.498 1.158 0.249 H14 C86 45 C86 H15 H15 H 0 1 N N N 17.836 38.732 -10.523 -5.180 -0.134 -0.770 H15 C86 46 C86 H16 H16 H 0 1 N N N 18.352 40.760 -9.194 -2.630 -0.485 0.869 H16 C86 47 # # 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 C86 F4 C18 SING N N 1 C86 F3 C18 SING N N 2 C86 C18 F5 SING N N 3 C86 C18 C17 SING N N 4 C86 F2 C14 SING N N 5 C86 C16 C17 SING N N 6 C86 C16 C2 SING N N 7 C86 C17 S1 SING N N 8 C86 C15 C2 SING N N 9 C86 C14 C13 DOUB Y N 10 C86 C14 C3 SING Y N 11 C86 C13 C12 SING Y N 12 C86 C2 C3 SING N N 13 C86 C2 N2 SING N N 14 C86 C3 C4 DOUB Y N 15 C86 S1 C1 SING N N 16 C86 C12 C5 DOUB Y N 17 C86 N2 C1 DOUB N N 18 C86 C1 N1 SING N N 19 C86 C4 C5 SING Y N 20 C86 C5 N3 SING N N 21 C86 O1 C6 DOUB N N 22 C86 N3 C6 SING N N 23 C86 C6 C7 SING N N 24 C86 C7 C11 DOUB Y N 25 C86 C7 N4 SING Y N 26 C86 C11 N5 SING Y N 27 C86 N4 C8 DOUB Y N 28 C86 N5 C9 DOUB Y N 29 C86 C8 C9 SING Y N 30 C86 C9 O2 SING N N 31 C86 O2 C10 SING N N 32 C86 C10 F1 SING N N 33 C86 C4 H1 SING N N 34 C86 N1 H2 SING N N 35 C86 N1 H3 SING N N 36 C86 C8 H4 SING N N 37 C86 N3 H5 SING N N 38 C86 C10 H6 SING N N 39 C86 C10 H7 SING N N 40 C86 C11 H8 SING N N 41 C86 C12 H9 SING N N 42 C86 C13 H10 SING N N 43 C86 C15 H11 SING N N 44 C86 C15 H12 SING N N 45 C86 C15 H13 SING N N 46 C86 C16 H14 SING N N 47 C86 C16 H15 SING N N 48 C86 C17 H16 SING N N 49 # # 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 C86 InChI InChI 1.03 "InChI=1S/C18H16F5N5O2S/c1-17(5-13(18(21,22)23)31-16(24)28-17)10-4-9(2-3-11(10)20)27-15(29)12-6-26-14(7-25-12)30-8-19/h2-4,6-7,13H,5,8H2,1H3,(H2,24,28)(H,27,29)/t13-,17-/m0/s1" C86 InChIKey InChI 1.03 JRPAQOLQALFUAQ-GUYCJALGSA-N C86 SMILES_CANONICAL CACTVS 3.385 "C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F" C86 SMILES CACTVS 3.385 "C[C]1(C[CH](SC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F" C86 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF" C86 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(SC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF" # _pdbx_chem_comp_identifier.comp_id C86 _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},6~{S})-2-azanyl-4-methyl-6-(trifluoromethyl)-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 C86 "Create component" 2019-04-12 PDBJ C86 "Initial release" 2020-01-15 RCSB ##