data_K04 # _chem_comp.id K04 _chem_comp.name "(2S,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 213.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K04 _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 5QJ4 _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 K04 N1 N1 N 0 1 Y N N -22.498 27.227 -59.430 3.959 -0.899 -0.118 N1 K04 1 K04 C4 C1 C 0 1 N N S -21.847 30.400 -54.254 -1.942 0.015 0.643 C4 K04 2 K04 C5 C2 C 0 1 N N N -21.846 30.238 -55.792 -0.483 0.278 0.374 C5 K04 3 K04 C6 C3 C 0 1 Y N N -22.254 28.609 -57.628 1.753 -0.496 0.156 C6 K04 4 K04 C7 C4 C 0 1 Y N N -22.635 27.378 -58.048 2.773 -1.394 0.147 C7 K04 5 K04 N N2 N 0 1 N N N -22.242 28.988 -56.338 0.402 -0.739 0.405 N K04 6 K04 C C5 C 0 1 N N N -21.377 27.922 -53.556 -2.635 -2.330 -0.010 C K04 7 K04 O O1 O 0 1 N N N -22.720 31.396 -53.784 -2.668 1.250 0.636 O K04 8 K04 C1 C6 C 0 1 N N S -22.269 29.153 -53.425 -2.528 -0.876 -0.474 C1 K04 9 K04 C2 C7 C 0 1 N N N -22.160 29.839 -52.071 -3.937 -0.257 -0.683 C2 K04 10 K04 C3 C8 C 0 1 N N N -22.841 31.204 -52.370 -3.643 1.240 -0.418 C3 K04 11 K04 N2 N3 N 0 1 Y N N -22.060 28.240 -60.020 4.067 0.358 -0.342 N2 K04 12 K04 O1 O2 O 0 1 N N N -21.510 31.197 -56.476 -0.104 1.404 0.130 O1 K04 13 K04 S S1 S 0 1 Y N N -21.718 29.609 -58.975 2.505 1.012 -0.208 S K04 14 K04 H1 H1 H 0 1 N N N -20.820 30.655 -53.954 -2.059 -0.478 1.608 H1 K04 15 K04 H2 H2 H 0 1 N N N -23.002 26.604 -57.391 2.617 -2.444 0.343 H2 K04 16 K04 H3 H3 H 0 1 N N N -22.551 28.302 -55.679 0.099 -1.640 0.600 H3 K04 17 K04 H4 H4 H 0 1 N N N -21.775 27.112 -52.928 -3.287 -2.386 0.862 H4 K04 18 K04 H5 H5 H 0 1 N N N -21.356 27.595 -54.606 -3.051 -2.938 -0.814 H5 K04 19 K04 H6 H6 H 0 1 N N N -20.357 28.172 -53.229 -1.645 -2.702 0.252 H6 K04 20 K04 H7 H7 H 0 1 N N N -23.316 28.893 -53.642 -1.930 -0.803 -1.382 H7 K04 21 K04 H8 H8 H 0 1 N N N -22.700 29.281 -51.292 -4.287 -0.414 -1.704 H8 K04 22 K04 H9 H9 H 0 1 N N N -21.111 29.970 -51.768 -4.651 -0.653 0.039 H9 K04 23 K04 H10 H10 H 0 1 N N N -22.331 32.014 -51.828 -4.551 1.753 -0.098 H10 K04 24 K04 H11 H11 H 0 1 N N N -23.901 31.177 -52.076 -3.238 1.711 -1.313 H11 K04 25 # 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 K04 N2 N1 DOUB Y N 1 K04 N2 S SING Y N 2 K04 N1 C7 SING Y N 3 K04 S C6 SING Y N 4 K04 C7 C6 DOUB Y N 5 K04 C6 N SING N N 6 K04 O1 C5 DOUB N N 7 K04 N C5 SING N N 8 K04 C5 C4 SING N N 9 K04 C4 O SING N N 10 K04 C4 C1 SING N N 11 K04 O C3 SING N N 12 K04 C C1 SING N N 13 K04 C1 C2 SING N N 14 K04 C3 C2 SING N N 15 K04 C4 H1 SING N N 16 K04 C7 H2 SING N N 17 K04 N H3 SING N N 18 K04 C H4 SING N N 19 K04 C H5 SING N N 20 K04 C H6 SING N N 21 K04 C1 H7 SING N N 22 K04 C2 H8 SING N N 23 K04 C2 H9 SING N N 24 K04 C3 H10 SING N N 25 K04 C3 H11 SING N N 26 # 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 K04 SMILES ACDLabs 12.01 "n2cc(NC(C1OCCC1C)=O)sn2" K04 InChI InChI 1.03 "InChI=1S/C8H11N3O2S/c1-5-2-3-13-7(5)8(12)10-6-4-9-11-14-6/h4-5,7H,2-3H2,1H3,(H,10,12)/t5-,7-/m0/s1" K04 InChIKey InChI 1.03 OAYBAYPFIGUPDE-FSPLSTOPSA-N K04 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCO[C@@H]1C(=O)Nc2snnc2" K04 SMILES CACTVS 3.385 "C[CH]1CCO[CH]1C(=O)Nc2snnc2" K04 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCO[C@@H]1C(=O)Nc2cnns2" K04 SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCOC1C(=O)Nc2cnns2" # 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 K04 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name)" K04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S})-3-methyl-~{N}-(1,2,3-thiadiazol-5-yl)oxolane-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K04 "Create component" 2018-10-25 RCSB K04 "Other modification" 2018-11-12 RCSB K04 "Initial release" 2018-12-19 RCSB #