data_8G5 # _chem_comp.id 8G5 _chem_comp.name "(4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-06 _chem_comp.pdbx_modified_date 2018-02-23 _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 252.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8G5 _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 5N1G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8G5 C4 C1 C 0 1 N N N 19.207 15.788 40.697 -0.754 -2.180 -0.445 C4 8G5 1 8G5 C5 C2 C 0 1 N N N 17.884 16.293 41.136 -2.165 -1.929 0.055 C5 8G5 2 8G5 C6 C3 C 0 1 N N N 18.551 17.507 39.270 -1.276 0.165 -0.190 C6 8G5 3 8G5 N1 N1 N 0 1 N N N 21.343 19.408 43.834 4.164 1.216 -0.981 N1 8G5 4 8G5 C7 C4 C 0 1 N N N 18.550 19.000 38.994 -0.536 1.107 0.757 C7 8G5 5 8G5 C8 C5 C 0 1 N N N 17.225 19.460 38.407 -1.541 2.039 1.439 C8 8G5 6 8G5 C9 C6 C 0 1 N N N 16.867 18.661 37.161 -2.286 2.849 0.376 C9 8G5 7 8G5 C10 C7 C 0 1 N N N 16.834 17.184 37.460 -3.036 1.897 -0.559 C10 8G5 8 8G5 C11 C8 C 0 1 N N N 18.172 16.715 38.025 -2.035 0.965 -1.246 C11 8G5 9 8G5 O O1 O 0 1 N N N 17.259 16.049 42.148 -3.090 -2.705 0.012 O 8G5 10 8G5 O1 O2 O 0 1 N N N 17.493 17.280 40.293 -2.193 -0.680 0.556 O1 8G5 11 8G5 C3 C9 C 0 1 N N R 19.742 17.016 40.042 -0.269 -0.777 -0.877 C3 8G5 12 8G5 C1 C10 C 0 1 Y N N 20.704 17.869 40.749 1.129 -0.519 -0.376 C1 8G5 13 8G5 N N2 N 0 1 Y N N 20.444 18.135 42.086 1.975 0.281 -1.000 N 8G5 14 8G5 C2 C11 C 0 1 Y N N 21.307 18.997 42.563 3.150 0.421 -0.469 C2 8G5 15 8G5 S S1 S 0 1 Y N N 22.491 19.551 41.414 3.266 -0.517 0.956 S 8G5 16 8G5 C C12 C 0 1 Y N N 21.763 18.529 40.233 1.610 -1.075 0.736 C 8G5 17 8G5 H4 H1 H 0 1 N N N 19.111 14.954 39.986 -0.127 -2.573 0.355 H4 8G5 18 8G5 H5 H2 H 0 1 N N N 19.829 15.475 41.549 -0.764 -2.863 -1.295 H5 8G5 19 8G5 H3 H3 H 0 1 N N N 22.114 20.033 43.961 4.019 1.720 -1.798 H3 8G5 20 8G5 H2 H4 H 0 1 N N N 20.490 19.881 44.055 5.017 1.268 -0.524 H2 8G5 21 8G5 H7 H5 H 0 1 N N N 19.356 19.232 38.282 -0.011 0.523 1.514 H7 8G5 22 8G5 H6 H6 H 0 1 N N N 18.728 19.537 39.937 0.184 1.699 0.192 H6 8G5 23 8G5 H8 H7 H 0 1 N N N 17.301 20.525 38.141 -2.254 1.447 2.012 H8 8G5 24 8G5 H9 H8 H 0 1 N N N 16.434 19.326 39.159 -1.011 2.717 2.108 H9 8G5 25 8G5 H11 H9 H 0 1 N N N 17.619 18.854 36.381 -2.997 3.517 0.861 H11 8G5 26 8G5 H10 H10 H 0 1 N N N 15.877 18.978 36.802 -1.571 3.436 -0.200 H10 8G5 27 8G5 H13 H11 H 0 1 N N N 16.041 16.983 38.196 -3.746 1.306 0.018 H13 8G5 28 8G5 H12 H12 H 0 1 N N N 16.621 16.633 36.532 -3.570 2.475 -1.313 H12 8G5 29 8G5 H14 H13 H 0 1 N N N 18.098 15.649 38.286 -1.330 1.556 -1.831 H14 8G5 30 8G5 H15 H14 H 0 1 N N N 18.952 16.852 37.261 -2.570 0.281 -1.905 H15 8G5 31 8G5 H H15 H 0 1 N N N 20.364 16.589 39.241 -0.317 -0.668 -1.960 H 8G5 32 8G5 H1 H16 H 0 1 N N N 22.108 18.429 39.215 1.077 -1.752 1.388 H1 8G5 33 # 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 8G5 C9 C10 SING N N 1 8G5 C9 C8 SING N N 2 8G5 C10 C11 SING N N 3 8G5 C11 C6 SING N N 4 8G5 C8 C7 SING N N 5 8G5 C7 C6 SING N N 6 8G5 C6 C3 SING N N 7 8G5 C6 O1 SING N N 8 8G5 C3 C4 SING N N 9 8G5 C3 C1 SING N N 10 8G5 C C1 DOUB Y N 11 8G5 C S SING Y N 12 8G5 O1 C5 SING N N 13 8G5 C4 C5 SING N N 14 8G5 C1 N SING Y N 15 8G5 C5 O DOUB N N 16 8G5 S C2 SING Y N 17 8G5 N C2 DOUB Y N 18 8G5 C2 N1 SING N N 19 8G5 C4 H4 SING N N 20 8G5 C4 H5 SING N N 21 8G5 N1 H3 SING N N 22 8G5 N1 H2 SING N N 23 8G5 C7 H7 SING N N 24 8G5 C7 H6 SING N N 25 8G5 C8 H8 SING N N 26 8G5 C8 H9 SING N N 27 8G5 C9 H11 SING N N 28 8G5 C9 H10 SING N N 29 8G5 C10 H13 SING N N 30 8G5 C10 H12 SING N N 31 8G5 C11 H14 SING N N 32 8G5 C11 H15 SING N N 33 8G5 C3 H SING N N 34 8G5 C H1 SING N N 35 # 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 8G5 InChI InChI 1.03 "InChI=1S/C12H16N2O2S/c13-11-14-9(7-17-11)8-6-10(15)16-12(8)4-2-1-3-5-12/h7-8H,1-6H2,(H2,13,14)/t8-/m1/s1" 8G5 InChIKey InChI 1.03 TYUHVGOUDDESRF-MRVPVSSYSA-N 8G5 SMILES_CANONICAL CACTVS 3.385 "Nc1scc(n1)[C@H]2CC(=O)OC23CCCCC3" 8G5 SMILES CACTVS 3.385 "Nc1scc(n1)[CH]2CC(=O)OC23CCCCC3" 8G5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(nc(s1)N)[C@H]2CC(=O)OC23CCCCC3" 8G5 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(nc(s1)N)C2CC(=O)OC23CCCCC3" # 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 8G5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{R})-4-(2-azanyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8G5 "Create component" 2017-02-06 EBI 8G5 "Initial release" 2018-02-28 RCSB #