data_5QU # _chem_comp.id 5QU _chem_comp.name "(2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F2 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-11 _chem_comp.pdbx_modified_date 2016-09-30 _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 403.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QU _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 5ENM _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 5QU N14 N1 N 0 1 N N N 15.232 40.061 -6.084 -2.078 2.720 2.597 N14 5QU 1 5QU C18 C1 C 0 1 Y N N 22.059 39.414 -7.559 3.015 -1.820 0.236 C18 5QU 2 5QU C17 C2 C 0 1 Y N N 21.105 40.068 -6.774 2.917 -0.447 0.011 C17 5QU 3 5QU C16 C3 C 0 1 Y N N 19.751 39.869 -7.046 1.668 0.171 0.032 C16 5QU 4 5QU C15 C4 C 0 1 Y N N 19.321 39.032 -8.077 0.535 -0.577 0.275 C15 5QU 5 5QU C19 C5 C 0 1 Y N N 21.636 38.581 -8.593 1.873 -2.562 0.473 C19 5QU 6 5QU C20 C6 C 0 1 Y N N 20.282 38.388 -8.856 0.636 -1.941 0.498 C20 5QU 7 5QU C23 C7 C 0 1 Y N N 21.506 40.973 -5.654 4.139 0.354 -0.249 C23 5QU 8 5QU C24 C8 C 0 1 Y N N 22.391 42.029 -5.882 4.207 1.227 -1.338 C24 5QU 9 5QU C12 C9 C 0 1 N N R 16.083 40.056 -7.120 -2.145 1.686 1.556 C12 5QU 10 5QU C1 C10 C 0 1 N N N 14.492 40.996 -11.097 -5.858 0.968 -1.154 C1 5QU 11 5QU C2 C11 C 0 1 Y N N 15.732 41.823 -11.360 -4.921 -0.156 -0.793 C2 5QU 12 5QU C3 C12 C 0 1 Y N N 16.935 41.884 -10.651 -3.508 -0.115 -0.796 C3 5QU 13 5QU C4 C13 C 0 1 Y N N 17.750 42.803 -11.312 -3.144 -1.358 -0.401 C4 5QU 14 5QU O5 O1 O 0 1 Y N N 17.109 43.268 -12.342 -4.280 -2.039 -0.193 O5 5QU 15 5QU N6 N2 N 0 1 Y N N 15.835 42.672 -12.403 -5.253 -1.355 -0.410 N6 5QU 16 5QU C7 C14 C 0 1 N N N 19.153 43.200 -10.908 -1.738 -1.874 -0.229 C7 5QU 17 5QU C8 C15 C 0 1 N N S 17.364 41.145 -9.397 -2.614 1.043 -1.157 C8 5QU 18 5QU C9 C16 C 0 1 N N N 17.389 39.622 -9.578 -1.148 0.599 -1.103 C9 5QU 19 5QU C10 C17 C 0 1 N N S 17.828 38.881 -8.301 -0.816 0.091 0.297 C10 5QU 20 5QU N11 N3 N 0 1 N N N 17.043 39.202 -7.093 -0.792 1.194 1.260 N11 5QU 21 5QU S13 S1 S 0 1 N N N 16.363 41.572 -7.975 -2.852 2.394 0.038 S13 5QU 22 5QU F21 F1 F 0 1 N N N 19.988 37.569 -9.872 -0.479 -2.670 0.729 F21 5QU 23 5QU F22 F2 F 0 1 N N N 23.370 39.578 -7.332 4.223 -2.425 0.218 F22 5QU 24 5QU N25 N4 N 0 1 Y N N 22.737 42.838 -4.851 5.315 1.922 -1.533 N25 5QU 25 5QU C26 C18 C 0 1 Y N N 22.231 42.641 -3.611 6.344 1.799 -0.719 C26 5QU 26 5QU N27 N5 N 0 1 Y N N 21.369 41.625 -3.371 6.322 0.986 0.319 N27 5QU 27 5QU C28 C19 C 0 1 Y N N 20.998 40.787 -4.366 5.251 0.260 0.591 C28 5QU 28 5QU H1 H1 H 0 1 N N N 15.171 39.141 -5.698 -2.997 3.072 2.816 H1 5QU 29 5QU H2 H2 H 0 1 N N N 15.562 40.695 -5.384 -1.617 2.370 3.424 H2 5QU 30 5QU H4 H4 H 0 1 N N N 19.014 40.377 -6.441 1.588 1.234 -0.142 H4 5QU 31 5QU H5 H5 H 0 1 N N N 22.372 38.076 -9.201 1.946 -3.626 0.643 H5 5QU 32 5QU H6 H6 H 0 1 N N N 22.795 42.199 -6.869 3.368 1.333 -2.009 H6 5QU 33 5QU H7 H7 H 0 1 N N N 15.438 39.589 -7.879 -2.767 0.860 1.901 H7 5QU 34 5QU H8 H8 H 0 1 N N N 13.739 41.207 -11.871 -6.114 0.902 -2.211 H8 5QU 35 5QU H9 H9 H 0 1 N N N 14.752 39.927 -11.121 -6.766 0.892 -0.555 H9 5QU 36 5QU H10 H10 H 0 1 N N N 14.083 41.252 -10.108 -5.372 1.924 -0.957 H10 5QU 37 5QU H11 H11 H 0 1 N N N 19.544 43.941 -11.620 -1.439 -1.773 0.814 H11 5QU 38 5QU H12 H12 H 0 1 N N N 19.134 43.636 -9.898 -1.699 -2.925 -0.517 H12 5QU 39 5QU H13 H13 H 0 1 N N N 19.801 42.311 -10.911 -1.060 -1.299 -0.859 H13 5QU 40 5QU H14 H14 H 0 1 N N N 18.383 41.471 -9.141 -2.857 1.395 -2.160 H14 5QU 41 5QU H15 H15 H 0 1 N N N 16.379 39.283 -9.852 -0.985 -0.199 -1.827 H15 5QU 42 5QU H16 H16 H 0 1 N N N 18.091 39.375 -10.388 -0.504 1.444 -1.345 H16 5QU 43 5QU H17 H17 H 0 1 N N N 17.660 37.813 -8.505 -1.569 -0.635 0.604 H17 5QU 44 5QU H18 H18 H 0 1 N N N 16.644 38.340 -6.779 -0.312 0.925 2.106 H18 5QU 45 5QU H20 H20 H 0 1 N N N 22.518 43.301 -2.805 7.233 2.382 -0.908 H20 5QU 46 5QU H21 H21 H 0 1 N N N 20.312 39.977 -4.165 5.239 -0.400 1.446 H21 5QU 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 5QU N6 O5 SING Y N 1 5QU N6 C2 DOUB Y N 2 5QU O5 C4 SING Y N 3 5QU C2 C1 SING N N 4 5QU C2 C3 SING Y N 5 5QU C4 C7 SING N N 6 5QU C4 C3 DOUB Y N 7 5QU C3 C8 SING N N 8 5QU F21 C20 SING N N 9 5QU C9 C8 SING N N 10 5QU C9 C10 SING N N 11 5QU C8 S13 SING N N 12 5QU C20 C19 DOUB Y N 13 5QU C20 C15 SING Y N 14 5QU C19 C18 SING Y N 15 5QU C10 C15 SING N N 16 5QU C10 N11 SING N N 17 5QU C15 C16 DOUB Y N 18 5QU S13 C12 SING N N 19 5QU C18 F22 SING N N 20 5QU C18 C17 DOUB Y N 21 5QU C12 N11 SING N N 22 5QU C12 N14 SING N N 23 5QU C16 C17 SING Y N 24 5QU C17 C23 SING N N 25 5QU C24 C23 DOUB Y N 26 5QU C24 N25 SING Y N 27 5QU C23 C28 SING Y N 28 5QU N25 C26 DOUB Y N 29 5QU C28 N27 DOUB Y N 30 5QU C26 N27 SING Y N 31 5QU N14 H1 SING N N 32 5QU N14 H2 SING N N 33 5QU C16 H4 SING N N 34 5QU C19 H5 SING N N 35 5QU C24 H6 SING N N 36 5QU C12 H7 SING N N 37 5QU C1 H8 SING N N 38 5QU C1 H9 SING N N 39 5QU C1 H10 SING N N 40 5QU C7 H11 SING N N 41 5QU C7 H12 SING N N 42 5QU C7 H13 SING N N 43 5QU C8 H14 SING N N 44 5QU C9 H15 SING N N 45 5QU C9 H16 SING N N 46 5QU C10 H17 SING N N 47 5QU N11 H18 SING N N 48 5QU C26 H20 SING N N 49 5QU C28 H21 SING N N 50 # 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 5QU InChI InChI 1.03 "InChI=1S/C19H19F2N5OS/c1-9-18(10(2)27-26-9)17-5-16(25-19(22)28-17)13-3-12(14(20)4-15(13)21)11-6-23-8-24-7-11/h3-4,6-8,16-17,19,25H,5,22H2,1-2H3/t16-,17-,19+/m0/s1" 5QU InChIKey InChI 1.03 QXXCXVMLHLDXDN-JENIJYKNSA-N 5QU SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1[C@@H]2C[C@H](N[C@@H](N)S2)c3cc(c(F)cc3F)c4cncnc4" 5QU SMILES CACTVS 3.385 "Cc1onc(C)c1[CH]2C[CH](N[CH](N)S2)c3cc(c(F)cc3F)c4cncnc4" 5QU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(c(on1)C)[C@@H]2C[C@H](N[C@H](S2)N)c3cc(c(cc3F)F)c4cncnc4" 5QU SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(on1)C)C2CC(NC(S2)N)c3cc(c(cc3F)F)c4cncnc4" # 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 5QU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-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 5QU "Create component" 2015-11-11 RCSB 5QU "Initial release" 2016-10-05 RCSB #