data_K0A # _chem_comp.id K0A _chem_comp.name "(2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O 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 210.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0A _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 5QJA _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 K0A N1 N1 N 0 1 N N N -3.631 5.472 2.832 -1.849 -0.269 0.077 N1 K0A 1 K0A C4 C1 C 0 1 N N N -3.887 5.442 4.308 -3.227 -0.781 0.096 C4 K0A 2 K0A C5 C2 C 0 1 N N N -4.750 6.697 4.534 -4.169 0.441 0.134 C5 K0A 3 K0A C6 C3 C 0 1 N N N -4.173 7.725 3.514 -3.283 1.580 -0.436 C6 K0A 4 K0A C7 C4 C 0 1 N N N -3.523 6.886 2.380 -1.890 1.204 0.128 C7 K0A 5 K0A C8 C5 C 0 1 Y N N -2.817 2.399 3.422 1.752 -1.069 -0.033 C8 K0A 6 K0A N N2 N 0 1 Y N N -4.515 2.122 1.806 0.758 0.948 0.049 N K0A 7 K0A C C6 C 0 1 N N N -5.270 -0.156 1.997 2.395 2.807 0.072 C K0A 8 K0A O O1 O 0 1 N N N -3.365 4.570 0.709 -0.817 -2.235 -0.005 O K0A 9 K0A C1 C7 C 0 1 Y N N -4.433 0.950 2.375 1.977 1.359 0.039 C1 K0A 10 K0A C2 C8 C 0 1 Y N N -3.567 2.970 2.429 0.591 -0.376 0.015 C2 K0A 11 K0A C3 C9 C 0 1 N N N -3.494 4.381 1.942 -0.732 -1.022 0.028 C3 K0A 12 K0A C9 C10 C 0 1 N N N -1.748 2.985 4.240 1.875 -2.570 -0.085 C9 K0A 13 K0A S S1 S 0 1 Y N N -3.240 0.774 3.656 3.055 0.037 -0.033 S K0A 14 K0A H1 H1 H 0 1 N N N -4.431 4.531 4.597 -3.417 -1.367 -0.803 H1 K0A 15 K0A H2 H2 H 0 1 N N N -2.946 5.502 4.874 -3.382 -1.396 0.982 H2 K0A 16 K0A H3 H3 H 0 1 N N N -4.645 7.065 5.565 -5.040 0.276 -0.499 H3 K0A 17 K0A H4 H4 H 0 1 N N N -5.810 6.488 4.325 -4.474 0.661 1.158 H4 K0A 18 K0A H5 H5 H 0 1 N N N -3.418 8.362 3.999 -3.281 1.565 -1.526 H5 K0A 19 K0A H6 H6 H 0 1 N N N -4.979 8.355 3.109 -3.607 2.552 -0.062 H6 K0A 20 K0A H7 H7 H 0 1 N N N -2.468 7.169 2.246 -1.791 1.551 1.156 H7 K0A 21 K0A H8 H8 H 0 1 N N N -4.064 7.031 1.434 -1.102 1.627 -0.494 H8 K0A 22 K0A H9 H9 H 0 1 N N N -5.948 0.156 1.189 2.514 3.127 1.108 H9 K0A 23 K0A H10 H10 H 0 1 N N N -4.642 -0.988 1.647 3.342 2.923 -0.455 H10 K0A 24 K0A H11 H11 H 0 1 N N N -5.861 -0.482 2.866 1.632 3.417 -0.411 H11 K0A 25 K0A H12 H12 H 0 1 N N N -1.355 2.224 4.931 2.929 -2.847 -0.122 H12 K0A 26 K0A H13 H13 H 0 1 N N N -0.938 3.339 3.586 1.417 -3.003 0.804 H13 K0A 27 K0A H14 H14 H 0 1 N N N -2.150 3.831 4.816 1.369 -2.946 -0.975 H14 K0A 28 # 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 K0A O C3 DOUB N N 1 K0A N C1 DOUB Y N 2 K0A N C2 SING Y N 3 K0A C3 C2 SING N N 4 K0A C3 N1 SING N N 5 K0A C C1 SING N N 6 K0A C1 S SING Y N 7 K0A C7 N1 SING N N 8 K0A C7 C6 SING N N 9 K0A C2 C8 DOUB Y N 10 K0A N1 C4 SING N N 11 K0A C8 S SING Y N 12 K0A C8 C9 SING N N 13 K0A C6 C5 SING N N 14 K0A C4 C5 SING N N 15 K0A C4 H1 SING N N 16 K0A C4 H2 SING N N 17 K0A C5 H3 SING N N 18 K0A C5 H4 SING N N 19 K0A C6 H5 SING N N 20 K0A C6 H6 SING N N 21 K0A C7 H7 SING N N 22 K0A C7 H8 SING N N 23 K0A C H9 SING N N 24 K0A C H10 SING N N 25 K0A C H11 SING N N 26 K0A C9 H12 SING N N 27 K0A C9 H13 SING N N 28 K0A C9 H14 SING N N 29 # 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 K0A SMILES ACDLabs 12.01 "N1(CCCC1)C(=O)c2c(sc(n2)C)C" K0A InChI InChI 1.03 "InChI=1S/C10H14N2OS/c1-7-9(11-8(2)14-7)10(13)12-5-3-4-6-12/h3-6H2,1-2H3" K0A InChIKey InChI 1.03 BRAPKXFMPGACJU-UHFFFAOYSA-N K0A SMILES_CANONICAL CACTVS 3.385 "Cc1sc(C)c(n1)C(=O)N2CCCC2" K0A SMILES CACTVS 3.385 "Cc1sc(C)c(n1)C(=O)N2CCCC2" K0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(nc(s1)C)C(=O)N2CCCC2" K0A SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(nc(s1)C)C(=O)N2CCCC2" # 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 K0A "SYSTEMATIC NAME" ACDLabs 12.01 "(2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone" K0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2,5-dimethyl-1,3-thiazol-4-yl)-pyrrolidin-1-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K0A "Create component" 2018-10-25 RCSB K0A "Initial release" 2018-12-19 RCSB #