data_6V9 # _chem_comp.id 6V9 _chem_comp.name "2-methyl-1,3-thiazole-5-carboxylic acid" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H5 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-04 _chem_comp.pdbx_modified_date 2023-11-03 _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 143.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6V9 _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 5LEY _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 6V9 C1 C1 C 0 1 Y N N N N N 12.495 203.165 36.931 -1.922 -0.097 -0.002 C1 6V9 1 6V9 C2 C2 C 0 1 N N N N N N 13.351 204.399 37.030 -3.393 0.231 -0.002 C2 6V9 2 6V9 C C4 C 0 1 N N N Y N Y 10.146 200.136 37.884 1.992 -0.046 -0.001 C4 6V9 3 6V9 O O1 O 0 1 N N N Y N Y 10.035 200.029 39.105 2.723 -1.018 -0.002 O1 6V9 4 6V9 C3 C3 C 0 1 Y N N Y N N 11.048 201.145 37.294 0.538 -0.223 -0.001 C3 6V9 5 6V9 S S S 0 1 Y N N N N N 11.662 202.423 38.311 -0.666 1.064 0.001 S 6V9 6 6V9 N N1 N 0 1 Y N N Y Y N 12.280 202.452 35.823 -1.434 -1.295 0.002 N1 6V9 7 6V9 C21 C21 C 0 1 Y N N Y N N 11.511 201.346 36.008 -0.130 -1.416 0.002 C21 6V9 8 6V9 H1 H1 H 0 1 N N N N N N 13.778 204.630 36.043 -3.747 0.312 -1.029 H1 6V9 9 6V9 H6 H2 H 0 1 N N N N N N 12.736 205.245 37.370 -3.941 -0.560 0.511 H2 6V9 10 6V9 H3 H3 H 0 1 N N N N N N 14.164 204.224 37.750 -3.554 1.178 0.513 H3 6V9 11 6V9 H5 H5 H 0 1 N N N Y N N 11.277 200.668 35.201 0.372 -2.372 0.005 H5 6V9 12 6V9 OXT O2 O 0 1 N Y N Y N Y 9.397 199.409 37.085 2.521 1.195 0.001 O2 6V9 13 6V9 HXT H4 H 0 1 N Y N Y N Y 8.825 198.855 37.603 3.485 1.262 0.001 H4 6V9 14 # 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 6V9 N C21 SING Y N 1 6V9 N C1 DOUB Y N 2 6V9 C21 C3 DOUB Y N 3 6V9 C1 C2 SING N N 4 6V9 C1 S SING Y N 5 6V9 C3 C SING N N 6 6V9 C3 S SING Y N 7 6V9 C O DOUB N N 8 6V9 C2 H1 SING N N 9 6V9 C2 H6 SING N N 10 6V9 C2 H3 SING N N 11 6V9 C21 H5 SING N N 12 6V9 C OXT SING N N 13 6V9 OXT HXT SING N N 14 # 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 6V9 InChI InChI 1.03 "InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)" 6V9 InChIKey InChI 1.03 QCXCIYPOMMIBHO-UHFFFAOYSA-N 6V9 SMILES_CANONICAL CACTVS 3.385 "Cc1sc(cn1)C(O)=O" 6V9 SMILES CACTVS 3.385 "Cc1sc(cn1)C(O)=O" 6V9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ncc(s1)C(=O)O" 6V9 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1ncc(s1)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 6V9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "2-methyl-1,3-thiazole-5-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6V9 "Create component" 2016-07-04 EBI 6V9 "Initial release" 2016-08-17 RCSB 6V9 "Modify backbone" 2023-11-03 PDBE #