data_R9M # _chem_comp.id R9M _chem_comp.name "3-(1,3-thiazol-2-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 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 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 157.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R9M _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 5RBY _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 R9M C4 C1 C 0 1 N N N 6.123 6.288 43.515 -1.403 0.097 -0.509 C4 R9M 1 R9M C5 C2 C 0 1 N N N 5.769 4.980 42.875 -2.849 0.014 -0.092 C5 R9M 2 R9M O1 O1 O 0 1 N N N 5.421 4.081 43.683 -3.816 -0.004 -1.023 O1 R9M 3 R9M O O2 O 0 1 N N N 5.929 4.875 41.635 -3.138 -0.036 1.080 O R9M 4 R9M C3 C3 C 0 1 N N N 6.329 7.446 42.585 -0.513 0.102 0.735 C3 R9M 5 R9M C2 C4 C 0 1 Y N N 6.793 8.645 43.345 0.933 0.184 0.318 C2 R9M 6 R9M S S1 S 0 1 Y N N 8.373 8.696 44.021 1.938 -1.161 -0.003 S R9M 7 R9M C1 C5 C 0 1 Y N N 8.034 10.211 44.663 3.282 -0.082 -0.368 C1 R9M 8 R9M N N1 N 0 1 Y N N 6.066 9.684 43.599 1.590 1.281 0.147 N R9M 9 R9M C C6 C 0 1 Y N N 6.784 10.580 44.349 2.853 1.175 -0.216 C R9M 10 R9M H1 H1 H 0 1 N N N 7.054 6.143 44.082 -1.154 -0.763 -1.130 H1 R9M 11 R9M H2 H2 H 0 1 N N N 5.310 6.554 44.207 -1.240 1.014 -1.075 H2 R9M 12 R9M H3 H3 H 0 1 N N N 5.287 3.267 43.213 -4.728 -0.058 -0.707 H3 R9M 13 R9M H4 H4 H 0 1 N N N 5.379 7.681 42.082 -0.761 0.962 1.357 H4 R9M 14 R9M H5 H5 H 0 1 N N N 7.086 7.178 41.833 -0.675 -0.815 1.302 H5 R9M 15 R9M H6 H6 H 0 1 N N N 8.724 10.803 45.245 4.276 -0.383 -0.663 H6 R9M 16 R9M H7 H7 H 0 1 N N N 6.368 11.525 44.667 3.487 2.033 -0.384 H7 R9M 17 # # 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 R9M O C5 DOUB N N 1 R9M C3 C2 SING N N 2 R9M C3 C4 SING N N 3 R9M C5 C4 SING N N 4 R9M C5 O1 SING N N 5 R9M C2 N DOUB Y N 6 R9M C2 S SING Y N 7 R9M N C SING Y N 8 R9M S C1 SING Y N 9 R9M C C1 DOUB Y N 10 R9M C4 H1 SING N N 11 R9M C4 H2 SING N N 12 R9M O1 H3 SING N N 13 R9M C3 H4 SING N N 14 R9M C3 H5 SING N N 15 R9M C1 H6 SING N N 16 R9M C H7 SING N N 17 # # 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 R9M SMILES ACDLabs 12.01 "C(C(O)=O)Cc1nccs1" R9M InChI InChI 1.03 "InChI=1S/C6H7NO2S/c8-6(9)2-1-5-7-3-4-10-5/h3-4H,1-2H2,(H,8,9)" R9M InChIKey InChI 1.03 OJTQVDTVCPIZQH-UHFFFAOYSA-N R9M SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1sccn1" R9M SMILES CACTVS 3.385 "OC(=O)CCc1sccn1" R9M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1csc(n1)CCC(=O)O" R9M SMILES "OpenEye OEToolkits" 2.0.6 "c1csc(n1)CCC(=O)O" # # 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 R9M "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1,3-thiazol-2-yl)propanoic acid" R9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(1,3-thiazol-2-yl)propanoic 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 R9M "Create component" 2020-02-10 RCSB R9M "Modify model coordinates code" 2020-03-19 RCSB R9M "Initial release" 2020-06-03 RCSB ##