data_K1A # _chem_comp.id K1A _chem_comp.name "3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 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 225.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1A _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 5QJI _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 K1A N1 N1 N 0 1 N N N -22.065 28.183 -55.170 0.781 -0.104 -0.700 N1 K1A 1 K1A C4 C1 C 0 1 Y N N -23.177 26.954 -58.238 -2.201 1.318 -0.027 C4 K1A 2 K1A C5 C2 C 0 1 N N N -23.765 25.625 -57.943 -1.794 2.709 -0.442 C5 K1A 3 K1A C6 C3 C 0 1 Y N N -22.409 29.074 -58.147 -2.335 -0.849 0.190 C6 K1A 4 K1A C7 C4 C 0 1 N N N -21.973 30.455 -57.936 -2.145 -2.340 0.096 C7 K1A 5 K1A C8 C5 C 0 1 N N N -21.316 27.018 -54.881 1.307 -1.244 -0.220 C8 K1A 6 K1A N N2 N 0 1 N N N -21.544 29.407 -54.840 1.497 1.051 -0.472 N K1A 7 K1A C C6 C 0 1 N N N -19.510 30.398 -53.851 3.558 2.050 0.548 C K1A 8 K1A O O1 O 0 1 Y N N -22.270 28.589 -59.414 -3.238 -0.200 0.939 O K1A 9 K1A C1 C7 C 0 1 N N N -20.350 29.269 -54.304 2.606 0.941 0.179 C1 K1A 10 K1A C2 C8 C 0 1 N N N -23.313 28.133 -55.915 -0.488 -0.091 -1.433 C2 K1A 11 K1A C3 C9 C 0 1 Y N N -22.976 28.090 -57.351 -1.626 0.102 -0.464 C3 K1A 12 K1A N2 N3 N 0 1 Y N N -22.735 27.311 -59.460 -3.147 0.998 0.808 N2 K1A 13 K1A O1 O2 O 0 1 N N N -21.699 25.868 -55.077 0.842 -2.366 -0.310 O1 K1A 14 K1A S S1 S 0 1 N N N -19.780 27.608 -54.153 2.778 -0.783 0.548 S K1A 15 K1A H1 H1 H 0 1 N N N -23.773 25.016 -58.859 -2.365 3.008 -1.321 H1 K1A 16 K1A H2 H2 H 0 1 N N N -23.163 25.121 -57.173 -1.993 3.404 0.375 H2 K1A 17 K1A H3 H3 H 0 1 N N N -24.795 25.753 -57.578 -0.730 2.721 -0.678 H3 K1A 18 K1A H4 H4 H 0 1 N N N -21.595 30.869 -58.882 -1.430 -2.664 0.852 H4 K1A 19 K1A H5 H5 H 0 1 N N N -22.823 31.058 -57.585 -3.099 -2.840 0.261 H5 K1A 20 K1A H6 H6 H 0 1 N N N -21.173 30.476 -57.181 -1.767 -2.597 -0.894 H6 K1A 21 K1A H7 H7 H 0 1 N N N -20.039 31.345 -54.033 3.283 2.456 1.521 H7 K1A 22 K1A H8 H8 H 0 1 N N N -19.305 30.294 -52.775 4.574 1.657 0.592 H8 K1A 23 K1A H9 H9 H 0 1 N N N -18.561 30.395 -54.407 3.506 2.839 -0.203 H9 K1A 24 K1A H10 H10 H 0 1 N N N -23.915 29.028 -55.698 -0.482 0.726 -2.154 H10 K1A 25 K1A H11 H11 H 0 1 N N N -23.880 27.233 -55.636 -0.614 -1.038 -1.957 H11 K1A 26 # 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 K1A N2 O SING Y N 1 K1A N2 C4 DOUB Y N 2 K1A O C6 SING Y N 3 K1A C4 C5 SING N N 4 K1A C4 C3 SING Y N 5 K1A C6 C7 SING N N 6 K1A C6 C3 DOUB Y N 7 K1A C3 C2 SING N N 8 K1A C2 N1 SING N N 9 K1A N1 C8 SING N N 10 K1A N1 N SING N N 11 K1A O1 C8 DOUB N N 12 K1A C8 S SING N N 13 K1A N C1 DOUB N N 14 K1A C1 S SING N N 15 K1A C1 C SING N N 16 K1A C5 H1 SING N N 17 K1A C5 H2 SING N N 18 K1A C5 H3 SING N N 19 K1A C7 H4 SING N N 20 K1A C7 H5 SING N N 21 K1A C7 H6 SING N N 22 K1A C H7 SING N N 23 K1A C H8 SING N N 24 K1A C H9 SING N N 25 K1A C2 H10 SING N N 26 K1A C2 H11 SING N N 27 # 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 K1A SMILES ACDLabs 12.01 "N1(C(SC(=N1)C)=O)Cc2c(C)noc2C" K1A InChI InChI 1.03 "InChI=1S/C9H11N3O2S/c1-5-8(6(2)14-11-5)4-12-9(13)15-7(3)10-12/h4H2,1-3H3" K1A InChIKey InChI 1.03 QMZRSGJUZDOFDN-UHFFFAOYSA-N K1A SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1CN2N=C(C)SC2=O" K1A SMILES CACTVS 3.385 "Cc1onc(C)c1CN2N=C(C)SC2=O" K1A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)CN2C(=O)SC(=N2)C" K1A SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)CN2C(=O)SC(=N2)C" # 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 K1A "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one" K1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-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 K1A "Create component" 2018-10-25 RCSB K1A "Initial release" 2018-12-19 RCSB #