data_P6M # _chem_comp.id P6M _chem_comp.name "(4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 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 2016-09-29 _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 393.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P6M _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 5TFU _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 P6M F1 F1 F 0 1 N N N -2.069 25.550 4.848 -2.701 -3.096 0.331 F1 P6M 1 P6M C7 C1 C 0 1 Y N N -2.073 26.572 5.734 -1.587 -2.353 0.155 C7 P6M 2 P6M C6 C2 C 0 1 Y N N -3.278 26.943 6.312 -1.645 -0.975 0.285 C6 P6M 3 P6M C8 C3 C 0 1 Y N N -0.878 27.193 6.000 -0.385 -2.968 -0.149 C8 P6M 4 P6M C9 C4 C 0 1 Y N N -0.903 28.241 6.881 0.756 -2.205 -0.329 C9 P6M 5 P6M F F2 F 0 1 N N N 0.257 28.872 7.176 1.930 -2.805 -0.626 F P6M 6 P6M C4 C5 C 0 1 Y N N -2.053 28.690 7.493 0.694 -0.828 -0.203 C4 P6M 7 P6M C5 C6 C 0 1 Y N N -3.233 28.015 7.197 -0.506 -0.215 0.106 C5 P6M 8 P6M C3 C7 C 0 1 N N N -2.046 29.884 8.414 1.936 0.003 -0.398 C3 P6M 9 P6M N N1 N 0 1 N N N -3.084 30.873 8.087 2.805 -0.131 0.779 N P6M 10 P6M C1 C8 C 0 1 N N N -2.986 32.188 8.773 3.958 0.774 0.688 C1 P6M 11 P6M C16 C9 C 0 1 N N N -4.271 32.979 8.795 4.944 0.474 -0.443 C16 P6M 12 P6M F2 F3 F 0 1 N N N -4.731 33.216 7.572 5.370 -0.855 -0.352 F2 P6M 13 P6M F3 F4 F 0 1 N N N -4.117 34.160 9.385 4.315 0.679 -1.676 F3 P6M 14 P6M F4 F5 F 0 1 N N N -5.235 32.343 9.450 6.049 1.326 -0.337 F4 P6M 15 P6M C2 C10 C 0 1 N N N -2.059 32.241 9.941 3.737 2.240 1.062 C2 P6M 16 P6M C C11 C 0 1 N N N -1.694 32.925 8.653 4.530 1.323 1.996 C P6M 17 P6M C10 C12 C 0 1 N N S -4.613 26.257 6.037 -2.964 -0.300 0.625 C10 P6M 18 P6M C11 C13 C 0 1 N N N -5.037 26.479 4.567 -3.964 -0.695 -0.442 C11 P6M 19 P6M C12 C14 C 0 1 N N R -5.105 27.950 4.187 -4.970 0.392 -0.803 C12 P6M 20 P6M S S1 S 0 1 N N N -6.375 28.823 5.168 -4.061 1.853 -1.384 S P6M 21 P6M C13 C15 C 0 1 N N N -6.352 27.855 6.627 -3.047 2.090 0.039 C13 P6M 22 P6M N1 N2 N 0 1 N N N -5.632 26.859 6.914 -2.690 1.108 0.776 N1 P6M 23 P6M N2 N3 N 0 1 N N N -7.231 28.296 7.532 -2.638 3.358 0.352 N2 P6M 24 P6M C15 C16 C 0 1 N N N -4.529 24.765 6.348 -3.415 -0.864 1.979 C15 P6M 25 P6M C14 C17 C 0 1 N N N -5.492 28.145 2.731 -5.856 0.765 0.383 C14 P6M 26 P6M H1 H1 H 0 1 N N N 0.041 26.869 5.535 -0.337 -4.043 -0.246 H1 P6M 27 P6M H2 H2 H 0 1 N N N -4.148 28.335 7.672 -0.552 0.859 0.207 H2 P6M 28 P6M H3 H3 H 0 1 N N N -2.210 29.533 9.443 2.469 -0.343 -1.284 H3 P6M 29 P6M H4 H4 H 0 1 N N N -1.063 30.373 8.345 1.657 1.049 -0.527 H4 P6M 30 P6M H5 H5 H 0 1 N N N -3.045 31.040 7.102 2.287 0.028 1.630 H5 P6M 31 P6M H7 H7 H 0 1 N N N -1.518 31.336 10.257 4.294 2.992 0.503 H7 P6M 32 P6M H8 H8 H 0 1 N N N -2.322 32.838 10.826 2.735 2.534 1.376 H8 P6M 33 P6M H9 H9 H 0 1 N N N -0.886 32.522 8.025 4.051 1.013 2.925 H9 P6M 34 P6M H10 H10 H 0 1 N N N -1.690 34.023 8.595 5.609 1.472 2.051 H10 P6M 35 P6M H11 H11 H 0 1 N N N -6.030 26.031 4.417 -3.416 -0.989 -1.350 H11 P6M 36 P6M H12 H12 H 0 1 N N N -4.307 25.981 3.912 -4.511 -1.587 -0.102 H12 P6M 37 P6M H13 H13 H 0 1 N N N -4.145 28.444 4.397 -5.611 0.032 -1.621 H13 P6M 38 P6M H14 H14 H 0 1 N N N -7.801 29.092 7.329 -2.907 4.106 -0.204 H14 P6M 39 P6M H15 H15 H 0 1 N N N -7.318 27.830 8.412 -2.080 3.509 1.131 H15 P6M 40 P6M H16 H16 H 0 1 N N N -4.227 24.625 7.396 -2.661 -0.642 2.734 H16 P6M 41 P6M H17 H17 H 0 1 N N N -5.513 24.301 6.185 -4.362 -0.406 2.266 H17 P6M 42 P6M H18 H18 H 0 1 N N N -3.787 24.294 5.686 -3.543 -1.943 1.899 H18 P6M 43 P6M H19 H19 H 0 1 N N N -5.529 29.220 2.502 -5.233 1.133 1.199 H19 P6M 44 P6M H20 H20 H 0 1 N N N -4.747 27.658 2.085 -6.558 1.543 0.082 H20 P6M 45 P6M H21 H21 H 0 1 N N N -6.481 27.698 2.552 -6.407 -0.114 0.715 H21 P6M 46 # 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 P6M C14 C12 SING N N 1 P6M C12 C11 SING N N 2 P6M C12 S SING N N 3 P6M C11 C10 SING N N 4 P6M F1 C7 SING N N 5 P6M S C13 SING N N 6 P6M C7 C8 DOUB Y N 7 P6M C7 C6 SING Y N 8 P6M C8 C9 SING Y N 9 P6M C10 C6 SING N N 10 P6M C10 C15 SING N N 11 P6M C10 N1 SING N N 12 P6M C6 C5 DOUB Y N 13 P6M C13 N1 DOUB N N 14 P6M C13 N2 SING N N 15 P6M C9 F SING N N 16 P6M C9 C4 DOUB Y N 17 P6M C5 C4 SING Y N 18 P6M C4 C3 SING N N 19 P6M F2 C16 SING N N 20 P6M N C3 SING N N 21 P6M N C1 SING N N 22 P6M C C1 SING N N 23 P6M C C2 SING N N 24 P6M C1 C16 SING N N 25 P6M C1 C2 SING N N 26 P6M C16 F3 SING N N 27 P6M C16 F4 SING N N 28 P6M C8 H1 SING N N 29 P6M C5 H2 SING N N 30 P6M C3 H3 SING N N 31 P6M C3 H4 SING N N 32 P6M N H5 SING N N 33 P6M C2 H7 SING N N 34 P6M C2 H8 SING N N 35 P6M C H9 SING N N 36 P6M C H10 SING N N 37 P6M C11 H11 SING N N 38 P6M C11 H12 SING N N 39 P6M C12 H13 SING N N 40 P6M N2 H14 SING N N 41 P6M N2 H15 SING N N 42 P6M C15 H16 SING N N 43 P6M C15 H17 SING N N 44 P6M C15 H18 SING N N 45 P6M C14 H19 SING N N 46 P6M C14 H20 SING N N 47 P6M C14 H21 SING N N 48 # 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 P6M SMILES ACDLabs 12.01 "Fc2cc(F)c(CNC1(C(F)(F)F)CC1)cc2C3(C)N=C(SC(C3)C)N" P6M InChI InChI 1.03 "InChI=1S/C17H20F5N3S/c1-9-7-15(2,25-14(23)26-9)11-5-10(12(18)6-13(11)19)8-24-16(3-4-16)17(20,21)22/h5-6,9,24H,3-4,7-8H2,1-2H3,(H2,23,25)/t9-,15+/m1/s1" P6M InChIKey InChI 1.03 ZQULGQNNJUBPOZ-PSLIRLAXSA-N P6M SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1C[C@](C)(N=C(N)S1)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F" P6M SMILES CACTVS 3.385 "C[CH]1C[C](C)(N=C(N)S1)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F" P6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C[C@@](N=C(S1)N)(C)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F" P6M SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(N=C(S1)N)(C)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 P6M "SYSTEMATIC NAME" ACDLabs 12.01 "(4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine" P6M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S},6~{R})-4-[2,4-bis(fluoranyl)-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-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 P6M "Create component" 2016-09-29 RCSB P6M "Initial release" 2017-01-11 RCSB #