data_6WE # _chem_comp.id 6WE _chem_comp.name "(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 F2 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-08 _chem_comp.pdbx_modified_date 2016-09-02 _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 337.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6WE _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 5KR8 _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 6WE N14 N1 N 0 1 N N N 14.928 40.054 -6.258 0.406 4.060 0.776 N14 6WE 1 6WE C18 C1 C 0 1 Y N N 20.225 39.451 -6.575 -3.346 0.304 1.397 C18 6WE 2 6WE C17 C2 C 0 1 Y N N 18.923 39.249 -7.024 -2.364 0.984 0.702 C17 6WE 3 6WE C16 C3 C 0 1 Y N N 18.640 38.858 -8.335 -1.798 0.422 -0.426 C16 6WE 4 6WE C15 C4 C 0 1 N N N 16.990 37.203 -9.197 -1.210 1.405 -2.614 C15 6WE 5 6WE C19 C5 C 0 1 Y N N 21.288 39.260 -7.453 -3.760 -0.945 0.966 C19 6WE 6 6WE C20 C6 C 0 1 Y N N 21.032 38.874 -8.766 -3.195 -1.509 -0.165 C20 6WE 7 6WE C21 C7 C 0 1 Y N N 19.725 38.673 -9.211 -2.215 -0.824 -0.863 C21 6WE 8 6WE C12 C8 C 0 1 N N N 15.652 39.986 -7.382 0.428 2.784 0.262 C12 6WE 9 6WE C1 C9 C 0 1 N N N 14.145 41.217 -11.345 4.274 0.600 0.375 C1 6WE 10 6WE C2 C10 C 0 1 Y N N 15.441 41.954 -11.606 3.551 -0.720 0.288 C2 6WE 11 6WE C3 C11 C 0 1 Y N N 16.648 41.877 -10.897 2.152 -0.916 0.213 C3 6WE 12 6WE C4 C12 C 0 1 Y N N 17.546 42.740 -11.524 2.013 -2.262 0.153 C4 6WE 13 6WE O5 O1 O 0 1 Y N N 16.954 43.305 -12.530 3.252 -2.773 0.193 O5 6WE 14 6WE N6 N2 N 0 1 Y N N 15.630 42.833 -12.613 4.090 -1.904 0.262 N6 6WE 15 6WE C7 C13 C 0 1 N N N 18.980 42.990 -11.111 0.721 -3.032 0.060 C7 6WE 16 6WE C8 C14 C 0 1 N N S 16.981 41.035 -9.676 1.068 0.131 0.202 C8 6WE 17 6WE C9 C15 C 0 1 N N N 16.842 39.537 -9.982 0.530 0.307 -1.225 C9 6WE 18 6WE C10 C16 C 0 1 N N S 17.193 38.659 -8.773 -0.727 1.165 -1.182 C10 6WE 19 6WE N11 N3 N 0 1 N N N 16.255 38.885 -7.666 -0.510 2.443 -0.539 N11 6WE 20 6WE S13 S1 S 0 1 N N N 15.906 41.467 -8.304 1.746 1.723 0.741 S13 6WE 21 6WE F22 F1 F 0 1 N N N 19.549 38.303 -10.487 -1.663 -1.374 -1.966 F22 6WE 22 6WE F23 F2 F 0 1 N N N 22.540 39.452 -7.018 -4.716 -1.612 1.648 F23 6WE 23 6WE H1 H1 H 0 1 N N N 14.547 40.930 -5.961 -0.305 4.670 0.528 H1 6WE 24 6WE H2 H2 H 0 1 N N N 14.768 39.229 -5.716 1.101 4.348 1.388 H2 6WE 25 6WE H3 H3 H 0 1 N N N 20.409 39.753 -5.555 -3.788 0.745 2.278 H3 6WE 26 6WE H4 H4 H 0 1 N N N 18.104 39.400 -6.336 -2.038 1.957 1.042 H4 6WE 27 6WE H5 H5 H 0 1 N N N 17.232 36.538 -8.355 -1.432 0.449 -3.088 H5 6WE 28 6WE H6 H6 H 0 1 N N N 15.942 37.051 -9.495 -2.111 2.019 -2.596 H6 6WE 29 6WE H7 H7 H 0 1 N N N 17.650 36.973 -10.047 -0.432 1.918 -3.179 H7 6WE 30 6WE H8 H8 H 0 1 N N N 21.856 38.728 -9.449 -3.517 -2.483 -0.502 H8 6WE 31 6WE H9 H9 H 0 1 N N N 13.398 41.511 -12.097 4.398 0.877 1.422 H9 6WE 32 6WE H10 H10 H 0 1 N N N 14.321 40.133 -11.407 5.253 0.509 -0.095 H10 6WE 33 6WE H11 H11 H 0 1 N N N 13.774 41.472 -10.341 3.694 1.367 -0.137 H11 6WE 34 6WE H12 H12 H 0 1 N N N 19.437 43.721 -11.794 0.459 -3.177 -0.988 H12 6WE 35 6WE H13 H13 H 0 1 N N N 19.002 43.384 -10.084 0.841 -4.002 0.542 H13 6WE 36 6WE H14 H14 H 0 1 N N N 19.544 42.046 -11.154 -0.071 -2.474 0.559 H14 6WE 37 6WE H15 H15 H 0 1 N N N 18.009 41.248 -9.348 0.259 -0.170 0.868 H15 6WE 38 6WE H16 H16 H 0 1 N N N 15.803 39.332 -10.278 1.283 0.800 -1.840 H16 6WE 39 6WE H17 H17 H 0 1 N N N 17.517 39.282 -10.812 0.293 -0.669 -1.648 H17 6WE 40 # 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 6WE N6 O5 SING Y N 1 6WE N6 C2 DOUB Y N 2 6WE O5 C4 SING Y N 3 6WE C2 C1 SING N N 4 6WE C2 C3 SING Y N 5 6WE C4 C7 SING N N 6 6WE C4 C3 DOUB Y N 7 6WE C3 C8 SING N N 8 6WE F22 C21 SING N N 9 6WE C9 C8 SING N N 10 6WE C9 C10 SING N N 11 6WE C8 S13 SING N N 12 6WE C21 C20 DOUB Y N 13 6WE C21 C16 SING Y N 14 6WE C15 C10 SING N N 15 6WE C10 C16 SING N N 16 6WE C10 N11 SING N N 17 6WE C20 C19 SING Y N 18 6WE C16 C17 DOUB Y N 19 6WE S13 C12 SING N N 20 6WE N11 C12 DOUB N N 21 6WE C19 F23 SING N N 22 6WE C19 C18 DOUB Y N 23 6WE C12 N14 SING N N 24 6WE C17 C18 SING Y N 25 6WE N14 H1 SING N N 26 6WE N14 H2 SING N N 27 6WE C18 H3 SING N N 28 6WE C17 H4 SING N N 29 6WE C15 H5 SING N N 30 6WE C15 H6 SING N N 31 6WE C15 H7 SING N N 32 6WE C20 H8 SING N N 33 6WE C1 H9 SING N N 34 6WE C1 H10 SING N N 35 6WE C1 H11 SING N N 36 6WE C7 H12 SING N N 37 6WE C7 H13 SING N N 38 6WE C7 H14 SING N N 39 6WE C8 H15 SING N N 40 6WE C9 H16 SING N N 41 6WE C9 H17 SING N N 42 # 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 6WE InChI InChI 1.03 "InChI=1S/C16H17F2N3OS/c1-8-14(9(2)22-21-8)13-7-16(3,20-15(19)23-13)11-5-4-10(17)6-12(11)18/h4-6,13H,7H2,1-3H3,(H2,19,20)/t13-,16-/m0/s1" 6WE InChIKey InChI 1.03 XCTPNVXKKHOANI-BBRMVZONSA-N 6WE SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1[C@@H]2C[C@](C)(N=C(N)S2)c3ccc(F)cc3F" 6WE SMILES CACTVS 3.385 "Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3ccc(F)cc3F" 6WE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(c(on1)C)[C@@H]2C[C@@](N=C(S2)N)(C)c3ccc(cc3F)F" 6WE SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(c(on1)C)C2CC(N=C(S2)N)(C)c3ccc(cc3F)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 6WE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-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 6WE "Create component" 2016-07-08 RCSB 6WE "Initial release" 2016-09-07 RCSB #