data_5QV # _chem_comp.id 5QV _chem_comp.name "(4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-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 "C20 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 2016-07-01 _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 415.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QV _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 5ENK _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 5QV N14 N1 N 0 1 N N N 15.200 40.027 -6.133 0.412 3.772 -1.231 N14 5QV 1 5QV C18 C1 C 0 1 Y N N 20.806 40.254 -6.944 -2.530 -0.553 -0.087 C18 5QV 2 5QV C17 C2 C 0 1 Y N N 19.474 39.925 -7.197 -1.497 0.136 -0.718 C17 5QV 3 5QV C16 C3 C 0 1 Y N N 19.119 39.233 -8.356 -0.455 -0.562 -1.294 C16 5QV 4 5QV C15 C4 C 0 1 N N N 17.521 37.399 -8.928 0.720 -0.248 -3.443 C15 5QV 5 5QV C19 C5 C 0 1 Y N N 21.794 39.897 -7.869 -2.504 -1.947 -0.037 C19 5QV 6 5QV C20 C6 C 0 1 Y N N 21.452 39.214 -9.032 -1.457 -2.638 -0.617 C20 5QV 7 5QV C21 C7 C 0 1 Y N N 20.120 38.886 -9.276 -0.435 -1.947 -1.247 C21 5QV 8 5QV C24 C8 C 0 1 Y N N 21.136 40.999 -5.691 -3.652 0.193 0.533 C24 5QV 9 5QV C12 C9 C 0 1 N N N 15.994 40.047 -7.213 0.863 2.477 -1.118 C12 5QV 10 5QV C27 C10 C 0 1 Y N N 21.718 42.402 -3.415 -5.677 1.541 1.652 C27 5QV 11 5QV C1 C11 C 0 1 N N N 14.033 40.881 -10.950 4.717 1.830 0.957 C1 5QV 12 5QV C2 C12 C 0 1 Y N N 15.191 41.733 -11.425 4.340 0.402 1.255 C2 5QV 13 5QV C3 C13 C 0 1 Y N N 16.473 41.856 -10.871 3.137 -0.249 0.898 C3 5QV 14 5QV C4 C14 C 0 1 Y N N 17.175 42.758 -11.670 3.285 -1.503 1.388 C4 5QV 15 5QV O5 O1 O 0 1 Y N N 16.407 43.167 -12.632 4.488 -1.541 1.977 O5 5QV 16 5QV N6 N2 N 0 1 Y N N 15.153 42.540 -12.506 5.060 -0.479 1.888 N6 5QV 17 5QV C7 C15 C 0 1 N N N 18.605 43.206 -11.463 2.292 -2.632 1.291 C7 5QV 18 5QV C8 C16 C 0 1 N N S 17.027 41.152 -9.643 1.962 0.321 0.145 C8 5QV 19 5QV C9 C17 C 0 1 N N N 17.100 39.632 -9.830 1.980 -0.183 -1.304 C9 5QV 20 5QV C10 C18 C 0 1 N N S 17.652 38.890 -8.610 0.663 0.183 -1.976 C10 5QV 21 5QV N11 N3 N 0 1 N N N 16.845 39.103 -7.402 0.378 1.600 -1.914 N11 5QV 22 5QV S13 S1 S 0 1 N N N 16.081 41.531 -8.163 2.077 2.130 0.107 S13 5QV 23 5QV F22 F1 F 0 1 N N N 19.846 38.233 -10.410 0.587 -2.625 -1.812 F22 5QV 24 5QV F23 F2 F 0 1 N N N 23.079 40.208 -7.640 -3.501 -2.621 0.579 F23 5QV 25 5QV C25 C19 C 0 1 Y N N 21.865 42.188 -5.750 -3.411 1.258 1.406 C25 5QV 26 5QV N26 N4 N 0 1 Y N N 22.148 42.864 -4.612 -4.440 1.896 1.936 N26 5QV 27 5QV N28 N5 N 0 1 Y N N 21.001 41.256 -3.333 -5.949 0.547 0.830 N28 5QV 28 5QV C29 C20 C 0 1 Y N N 20.699 40.546 -4.445 -4.980 -0.144 0.256 C29 5QV 29 5QV H1 H1 H 0 1 N N N 14.675 40.841 -5.883 -0.254 3.997 -1.899 H1 5QV 30 5QV H2 H2 H 0 1 N N N 15.133 39.198 -5.577 0.757 4.459 -0.640 H2 5QV 31 5QV H4 H4 H 0 1 N N N 18.710 40.209 -6.489 -1.510 1.215 -0.756 H4 5QV 32 5QV H5 H5 H 0 1 N N N 17.904 36.808 -8.083 0.876 -1.326 -3.499 H5 5QV 33 5QV H6 H6 H 0 1 N N N 16.463 37.152 -9.098 -0.218 0.009 -3.934 H6 5QV 34 5QV H7 H7 H 0 1 N N N 18.102 37.165 -9.832 1.543 0.264 -3.941 H7 5QV 35 5QV H8 H8 H 0 1 N N N 22.217 38.939 -9.743 -1.434 -3.717 -0.578 H8 5QV 36 5QV H10 H10 H 0 1 N N N 21.949 42.953 -2.515 -6.494 2.085 2.104 H10 5QV 37 5QV H11 H11 H 0 1 N N N 13.172 41.026 -11.619 4.383 2.472 1.773 H11 5QV 38 5QV H12 H12 H 0 1 N N N 14.330 39.822 -10.958 5.799 1.907 0.855 H12 5QV 39 5QV H13 H13 H 0 1 N N N 13.756 41.176 -9.927 4.241 2.146 0.029 H13 5QV 40 5QV H14 H14 H 0 1 N N N 18.882 43.924 -12.249 2.476 -3.201 0.381 H14 5QV 41 5QV H15 H15 H 0 1 N N N 18.700 43.686 -10.478 2.399 -3.286 2.157 H15 5QV 42 5QV H16 H16 H 0 1 N N N 19.273 42.333 -11.511 1.280 -2.226 1.267 H16 5QV 43 5QV H17 H17 H 0 1 N N N 18.043 41.528 -9.451 1.033 0.020 0.630 H17 5QV 44 5QV H18 H18 H 0 1 N N N 16.086 39.258 -10.035 2.803 0.287 -1.844 H18 5QV 45 5QV H19 H19 H 0 1 N N N 17.751 39.418 -10.691 2.106 -1.265 -1.313 H19 5QV 46 5QV H22 H22 H 0 1 N N N 22.203 42.568 -6.703 -2.400 1.554 1.643 H22 5QV 47 5QV H23 H23 H 0 1 N N N 20.124 39.635 -4.369 -5.210 -0.957 -0.416 H23 5QV 48 # 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 5QV O5 N6 SING Y N 1 5QV O5 C4 SING Y N 2 5QV N6 C2 DOUB Y N 3 5QV C4 C7 SING N N 4 5QV C4 C3 DOUB Y N 5 5QV C2 C1 SING N N 6 5QV C2 C3 SING Y N 7 5QV C3 C8 SING N N 8 5QV F22 C21 SING N N 9 5QV C9 C8 SING N N 10 5QV C9 C10 SING N N 11 5QV C8 S13 SING N N 12 5QV C21 C20 DOUB Y N 13 5QV C21 C16 SING Y N 14 5QV C20 C19 SING Y N 15 5QV C15 C10 SING N N 16 5QV C10 C16 SING N N 17 5QV C10 N11 SING N N 18 5QV C16 C17 DOUB Y N 19 5QV S13 C12 SING N N 20 5QV C19 F23 SING N N 21 5QV C19 C18 DOUB Y N 22 5QV N11 C12 DOUB N N 23 5QV C12 N14 SING N N 24 5QV C17 C18 SING Y N 25 5QV C18 C24 SING N N 26 5QV C25 C24 DOUB Y N 27 5QV C25 N26 SING Y N 28 5QV C24 C29 SING Y N 29 5QV N26 C27 DOUB Y N 30 5QV C29 N28 DOUB Y N 31 5QV C27 N28 SING Y N 32 5QV N14 H1 SING N N 33 5QV N14 H2 SING N N 34 5QV C17 H4 SING N N 35 5QV C15 H5 SING N N 36 5QV C15 H6 SING N N 37 5QV C15 H7 SING N N 38 5QV C20 H8 SING N N 39 5QV C27 H10 SING N N 40 5QV C1 H11 SING N N 41 5QV C1 H12 SING N N 42 5QV C1 H13 SING N N 43 5QV C7 H14 SING N N 44 5QV C7 H15 SING N N 45 5QV C7 H16 SING N N 46 5QV C8 H17 SING N N 47 5QV C9 H18 SING N N 48 5QV C9 H19 SING N N 49 5QV C25 H22 SING N N 50 5QV C29 H23 SING N N 51 # 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 5QV InChI InChI 1.03 "InChI=1S/C20H19F2N5OS/c1-10-18(11(2)28-27-10)17-6-20(3,26-19(23)29-17)14-4-13(15(21)5-16(14)22)12-7-24-9-25-8-12/h4-5,7-9,17H,6H2,1-3H3,(H2,23,26)/t17-,20-/m0/s1" 5QV InChIKey InChI 1.03 UWUREBMKVJWTPP-PXNSSMCTSA-N 5QV SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1[C@@H]2C[C@](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4" 5QV SMILES CACTVS 3.385 "Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4" 5QV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(c(on1)C)[C@@H]2C[C@@](N=C(S2)N)(C)c3cc(c(cc3F)F)c4cncnc4" 5QV SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(on1)C)C2CC(N=C(S2)N)(C)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 5QV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-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 5QV "Create component" 2015-11-11 RCSB 5QV "Initial release" 2016-07-06 RCSB #