data_P6U # _chem_comp.id P6U _chem_comp.name "(4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 F5 N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-23 _chem_comp.pdbx_modified_date 2017-01-06 _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 379.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P6U _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 5T1U _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 P6U C1 C1 C 0 1 N N N 16.646 -37.593 9.563 3.575 0.739 1.855 C1 P6U 1 P6U C2 C2 C 0 1 N N S 16.913 -39.028 9.074 3.100 0.285 0.474 C2 P6U 2 P6U C3 C3 C 0 1 N N N 16.549 -40.037 10.187 4.083 0.792 -0.576 C3 P6U 3 P6U C4 C4 C 0 1 N N N 16.732 -41.460 9.716 5.443 0.115 -0.355 C4 P6U 4 P6U S1 S1 S 0 1 N N N 15.577 -41.865 8.368 5.283 -1.625 -0.838 S1 P6U 5 P6U C5 C5 C 0 1 N N N 15.488 -40.273 7.553 3.786 -2.026 -0.005 C5 P6U 6 P6U N1 N1 N 0 1 N N N 16.036 -39.149 7.894 2.978 -1.157 0.473 N1 P6U 7 P6U N2 N2 N 0 1 N N N 14.716 -40.341 6.413 3.466 -3.356 0.142 N2 P6U 8 P6U C6 C6 C 0 1 Y N N 18.366 -39.202 8.684 1.745 0.886 0.203 C6 P6U 9 P6U C7 C7 C 0 1 Y N N 18.724 -39.653 7.412 0.658 0.065 -0.027 C7 P6U 10 P6U C8 C8 C 0 1 Y N N 20.052 -39.794 7.026 -0.585 0.616 -0.276 C8 P6U 11 P6U C9 C9 C 0 1 Y N N 21.062 -39.458 7.935 -0.743 1.991 -0.294 C9 P6U 12 P6U C10 C10 C 0 1 Y N N 20.760 -39.022 9.221 0.346 2.815 -0.063 C10 P6U 13 P6U C11 C11 C 0 1 Y N N 19.411 -38.909 9.576 1.589 2.263 0.191 C11 P6U 14 P6U F1 F1 F 0 1 N N N 19.161 -38.514 10.818 2.651 3.065 0.421 F1 P6U 15 P6U F2 F2 F 0 1 N N N 22.334 -39.545 7.571 -1.958 2.529 -0.537 F2 P6U 16 P6U C12 C12 C 0 1 N N N 20.396 -40.319 5.665 -1.769 -0.282 -0.527 C12 P6U 17 P6U N3 N3 N 0 1 N N N 20.682 -41.761 5.820 -2.632 -0.299 0.661 N3 P6U 18 P6U C13 C13 C 0 1 N N N 21.494 -42.328 4.790 -3.860 -1.065 0.410 C13 P6U 19 P6U C14 C14 C 0 1 N N N 22.988 -42.033 4.804 -3.707 -2.528 -0.009 C14 P6U 20 P6U C15 C15 C 0 1 N N N 22.494 -43.414 5.166 -4.210 -2.182 1.394 C15 P6U 21 P6U C16 C16 C 0 1 N N N 20.819 -42.458 3.398 -5.018 -0.273 -0.202 C16 P6U 22 P6U F3 F3 F 0 1 N N N 21.595 -42.970 2.430 -4.664 0.154 -1.486 F3 P6U 23 P6U F4 F4 F 0 1 N N N 19.731 -43.246 3.415 -6.152 -1.088 -0.277 F4 P6U 24 P6U F5 F5 F 0 1 N N N 20.397 -41.281 2.909 -5.296 0.840 0.600 F5 P6U 25 P6U H1 H1 H 0 1 N N N 16.907 -36.879 8.767 3.617 1.828 1.885 H1 P6U 26 P6U H3 H2 H 0 1 N N N 15.581 -37.485 9.818 2.879 0.382 2.614 H3 P6U 27 P6U H2 H3 H 0 1 N N N 17.259 -37.389 10.453 4.567 0.332 2.051 H2 P6U 28 P6U H5 H4 H 0 1 N N N 17.198 -39.861 11.057 3.711 0.548 -1.571 H5 P6U 29 P6U H4 H5 H 0 1 N N N 15.499 -39.887 10.477 4.193 1.872 -0.481 H4 P6U 30 P6U H6 H7 H 0 1 N N N 16.552 -42.143 10.560 6.200 0.601 -0.970 H6 P6U 31 P6U H9 H8 H 0 1 N N N 14.295 -41.208 6.145 4.058 -4.039 -0.209 H9 P6U 32 P6U H8 H9 H 0 1 N N N 14.577 -39.524 5.854 2.648 -3.610 0.597 H8 P6U 33 P6U H10 H10 H 0 1 N N N 17.945 -39.900 6.706 0.780 -1.008 -0.014 H10 P6U 34 P6U H11 H11 H 0 1 N N N 21.543 -38.778 9.924 0.224 3.888 -0.076 H11 P6U 35 P6U H13 H12 H 0 1 N N N 19.549 -40.173 4.978 -2.334 0.094 -1.381 H13 P6U 36 P6U H12 H13 H 0 1 N N N 21.281 -39.798 5.271 -1.421 -1.293 -0.739 H12 P6U 37 P6U H14 H14 H 0 1 N N N 21.151 -41.892 6.693 -2.137 -0.663 1.462 H14 P6U 38 P6U H15 H16 H 0 1 N N N 23.525 -41.872 3.858 -4.431 -2.927 -0.719 H15 P6U 39 P6U H16 H17 H 0 1 N N N 23.412 -41.380 5.581 -2.695 -2.923 -0.097 H16 P6U 40 P6U H17 H18 H 0 1 N N N 22.558 -43.765 6.206 -3.529 -2.350 2.228 H17 P6U 41 P6U H18 H19 H 0 1 N N N 22.672 -44.258 4.483 -5.265 -2.354 1.606 H18 P6U 42 P6U H7 H20 H 0 1 N N N 17.763 -41.588 9.355 5.722 0.183 0.696 H7 P6U 43 # 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 P6U C1 C2 SING N N 1 P6U C2 C3 SING N N 2 P6U C2 N1 SING N N 3 P6U C2 C6 SING N N 4 P6U C3 C4 SING N N 5 P6U C4 S1 SING N N 6 P6U S1 C5 SING N N 7 P6U C5 N1 DOUB N N 8 P6U C5 N2 SING N N 9 P6U C6 C7 DOUB Y N 10 P6U C6 C11 SING Y N 11 P6U C7 C8 SING Y N 12 P6U C8 C9 DOUB Y N 13 P6U C8 C12 SING N N 14 P6U C9 C10 SING Y N 15 P6U C9 F2 SING N N 16 P6U C10 C11 DOUB Y N 17 P6U C11 F1 SING N N 18 P6U C12 N3 SING N N 19 P6U N3 C13 SING N N 20 P6U C13 C14 SING N N 21 P6U C13 C15 SING N N 22 P6U C13 C16 SING N N 23 P6U C14 C15 SING N N 24 P6U C16 F3 SING N N 25 P6U C16 F4 SING N N 26 P6U C16 F5 SING N N 27 P6U C1 H1 SING N N 28 P6U C1 H3 SING N N 29 P6U C1 H2 SING N N 30 P6U C3 H5 SING N N 31 P6U C3 H4 SING N N 32 P6U C4 H7 SING N N 33 P6U C4 H6 SING N N 34 P6U N2 H9 SING N N 35 P6U N2 H8 SING N N 36 P6U C7 H10 SING N N 37 P6U C10 H11 SING N N 38 P6U C12 H13 SING N N 39 P6U C12 H12 SING N N 40 P6U N3 H14 SING N N 41 P6U C14 H15 SING N N 42 P6U C14 H16 SING N N 43 P6U C15 H17 SING N N 44 P6U C15 H18 SING N N 45 # 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 P6U SMILES ACDLabs 12.01 "CC1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F" P6U InChI InChI 1.03 "InChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1" P6U InChIKey InChI 1.03 XKONRMXLBXCJAM-AWEZNQCLSA-N P6U SMILES_CANONICAL CACTVS 3.385 "C[C@]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F" P6U SMILES CACTVS 3.385 "C[C]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F" P6U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F" P6U SMILES "OpenEye OEToolkits" 2.0.5 "CC1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F" # 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 P6U "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine" P6U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4~{S})-4-[2,4-bis(fluoranyl)-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-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 P6U "Create component" 2016-08-23 RCSB P6U "Initial release" 2017-01-11 RCSB #