data_535 # _chem_comp.id 535 _chem_comp.name "ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-28 _chem_comp.pdbx_modified_date 2021-03-13 _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 210.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 535 _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 3K14 _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 535 N1 N1 N 0 1 Y N N 31.558 -34.440 -27.093 -3.326 1.340 0.000 N1 535 1 535 C2 C2 C 0 1 Y N N 32.498 -35.268 -27.604 -2.077 0.940 0.000 C2 535 2 535 N3 N3 N 0 1 Y N N 33.704 -34.925 -27.197 -2.035 -0.423 -0.000 N3 535 3 535 C4 C4 C 0 1 Y N N 33.703 -33.766 -26.321 -3.365 -0.837 0.000 C4 535 4 535 C5 C5 C 0 1 Y N N 32.192 -33.450 -26.197 -4.129 0.266 0.000 C5 535 5 535 C6 C6 C 0 1 Y N N 34.693 -35.726 -27.679 -0.790 -0.979 -0.000 C6 535 6 535 C7 C7 C 0 1 Y N N 34.086 -36.791 -28.558 0.276 -0.161 -0.001 C7 535 7 535 S8 S8 S 0 1 Y N N 32.357 -36.630 -28.649 -0.392 1.481 -0.000 S8 535 8 535 C9 C9 C 0 1 N N N 36.163 -35.561 -27.376 -0.613 -2.475 -0.000 C9 535 9 535 C10 C10 C 0 1 N N N 34.763 -37.894 -29.304 1.691 -0.546 -0.000 C10 535 10 535 O11 O11 O 0 1 N N N 34.073 -38.591 -30.380 2.648 0.405 -0.000 O11 535 11 535 C12 C12 C 0 1 N N N 34.004 -38.021 -31.689 4.028 -0.049 0.000 C12 535 12 535 C13 C13 C 0 1 N N N 35.319 -38.216 -32.413 4.963 1.162 0.000 C13 535 13 535 O14 O14 O 0 1 N N N 35.905 -38.230 -29.029 2.002 -1.721 0.000 O14 535 14 535 H4 H4 H 0 1 N N N 34.542 -33.255 -25.871 -3.716 -1.859 -0.000 H4 535 15 535 H5 H5 H 0 1 N N N 31.715 -32.688 -25.598 -5.209 0.285 0.001 H5 535 16 535 H9 H9 H 0 1 N N N 36.420 -36.142 -26.478 -0.571 -2.836 -1.028 H9 535 17 535 H9A H9A H 0 1 N N N 36.756 -35.922 -28.229 0.313 -2.732 0.513 H9A 535 18 535 H9B H9B H 0 1 N N N 36.384 -34.498 -27.200 -1.455 -2.940 0.514 H9B 535 19 535 H12 H12 H 0 1 N N N 33.201 -38.514 -32.257 4.212 -0.650 0.891 H12 535 20 535 H12A H12A H 0 0 N N N 33.793 -36.945 -31.605 4.213 -0.651 -0.889 H12A 535 21 535 H13 H13 H 0 1 N N N 35.254 -37.774 -33.418 5.998 0.822 0.000 H13 535 22 535 H13A H13A H 0 0 N N N 36.125 -37.725 -31.848 4.778 1.763 -0.890 H13A 535 23 535 H13B H13B H 0 0 N N N 35.534 -39.291 -32.499 4.778 1.764 0.890 H13B 535 24 # # 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 535 C2 N1 DOUB Y N 1 535 N1 C5 SING Y N 2 535 S8 C2 SING Y N 3 535 C2 N3 SING Y N 4 535 C6 N3 SING Y N 5 535 N3 C4 SING Y N 6 535 C4 C5 DOUB Y N 7 535 C4 H4 SING N N 8 535 C5 H5 SING N N 9 535 C7 C6 DOUB Y N 10 535 C6 C9 SING N N 11 535 C10 C7 SING N N 12 535 S8 C7 SING Y N 13 535 C9 H9 SING N N 14 535 C9 H9A SING N N 15 535 C9 H9B SING N N 16 535 O11 C10 SING N N 17 535 C10 O14 DOUB N N 18 535 C12 O11 SING N N 19 535 C13 C12 SING N N 20 535 C12 H12 SING N N 21 535 C12 H12A SING N N 22 535 C13 H13 SING N N 23 535 C13 H13A SING N N 24 535 C13 H13B SING N N 25 # # 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 535 SMILES ACDLabs 11.02 "O=C(OCC)c1sc2nccn2c1C" 535 SMILES_CANONICAL CACTVS 3.352 "CCOC(=O)c1sc2nccn2c1C" 535 SMILES CACTVS 3.352 "CCOC(=O)c1sc2nccn2c1C" 535 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCOC(=O)c1c(n2ccnc2s1)C" 535 SMILES "OpenEye OEToolkits" 1.7.0 "CCOC(=O)c1c(n2ccnc2s1)C" 535 InChI InChI 1.03 "InChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h4-5H,3H2,1-2H3" 535 InChIKey InChI 1.03 LBBSFTFSJPJBTL-UHFFFAOYSA-N # # 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 535 "SYSTEMATIC NAME" ACDLabs 11.02 "ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate" 535 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 535 "Create component" 2009-09-28 RCSB 535 "Modify aromatic_flag" 2011-06-04 RCSB 535 "Modify descriptor" 2011-06-04 RCSB 535 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 535 _pdbx_chem_comp_synonyms.name "ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##