data_L4A # _chem_comp.id L4A _chem_comp.name "2,5-bis(2-hydroxyethyl)-1,3-oxazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Clavulanic Acid, opened form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 201.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L4A _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 6NVU _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 L4A C1 C1 C 0 1 Y N N 12.611 29.992 14.789 1.463 -0.193 -0.373 C1 L4A 1 L4A C2 C2 C 0 1 Y N N 12.430 31.299 13.066 -0.421 0.801 -0.019 C2 L4A 2 L4A C3 C3 C 0 1 Y N N 11.524 31.679 14.071 -0.594 -0.523 0.248 C3 L4A 3 L4A C4 C4 C 0 1 N N N 10.540 32.842 14.045 -1.866 -1.187 0.710 C4 L4A 4 L4A C5 C5 C 0 1 N N N 10.926 33.868 15.116 -2.677 -1.638 -0.507 C5 L4A 5 L4A C6 C6 C 0 1 N N N 12.624 31.952 11.691 -1.443 1.856 0.087 C6 L4A 6 L4A C7 C7 C 0 1 N N N 13.063 28.896 15.727 2.907 -0.447 -0.724 C7 L4A 7 L4A O1 O1 O 0 1 Y N N 11.693 30.855 15.075 0.586 -1.124 0.028 O1 L4A 8 L4A O2 O2 O 0 1 N N N 11.393 33.192 16.257 -3.883 -2.266 -0.069 O2 L4A 9 L4A O3 O3 O 0 1 N N N 13.470 31.518 10.851 -2.570 1.576 0.447 O3 L4A 10 L4A O4 O4 O 0 1 N N N 11.916 32.953 11.407 -1.129 3.131 -0.216 O4 L4A 11 L4A O6 O5 O 0 1 N N N 15.378 29.176 15.254 5.139 -0.538 0.198 O6 L4A 12 L4A C8 C8 C 0 1 N N N 14.429 29.266 16.307 3.770 -0.296 0.530 C8 L4A 13 L4A N1 N1 N 0 1 Y N N 13.093 30.218 13.568 0.874 0.965 -0.405 N1 L4A 14 L4A H1 H1 H 0 1 N N N 10.565 33.320 13.055 -1.621 -2.053 1.324 H1 L4A 15 L4A H2 H2 H 0 1 N N N 9.525 32.467 14.246 -2.453 -0.479 1.295 H2 L4A 16 L4A H3 H3 H 0 1 N N N 11.718 34.525 14.728 -2.921 -0.771 -1.122 H3 L4A 17 L4A H4 H4 H 0 1 N N N 10.046 34.472 15.381 -2.090 -2.345 -1.093 H4 L4A 18 L4A H5 H5 H 0 1 N N N 12.334 28.786 16.543 3.012 -1.457 -1.118 H5 L4A 19 L4A H6 H6 H 0 1 N N N 13.142 27.948 15.175 3.230 0.273 -1.476 H6 L4A 20 L4A H7 H7 H 0 1 N N N 11.634 33.824 16.924 -4.448 -2.578 -0.789 H7 L4A 21 L4A H8 H8 H 0 1 N N N 12.137 33.261 10.536 -1.833 3.788 -0.131 H8 L4A 22 L4A H9 H9 H 0 1 N N N 16.240 29.401 15.584 5.746 -0.459 0.947 H9 L4A 23 L4A H10 H10 H 0 1 N N N 14.696 28.568 17.114 3.665 0.714 0.925 H10 L4A 24 L4A H11 H11 H 0 1 N N N 14.404 30.292 16.703 3.447 -1.016 1.283 H11 L4A 25 # # 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 L4A O3 C6 DOUB N N 1 L4A O4 C6 SING N N 2 L4A C6 C2 SING N N 3 L4A C2 N1 SING Y N 4 L4A C2 C3 DOUB Y N 5 L4A N1 C1 DOUB Y N 6 L4A C4 C3 SING N N 7 L4A C4 C5 SING N N 8 L4A C3 O1 SING Y N 9 L4A C1 O1 SING Y N 10 L4A C1 C7 SING N N 11 L4A C5 O2 SING N N 12 L4A O6 C8 SING N N 13 L4A C7 C8 SING N N 14 L4A C4 H1 SING N N 15 L4A C4 H2 SING N N 16 L4A C5 H3 SING N N 17 L4A C5 H4 SING N N 18 L4A C7 H5 SING N N 19 L4A C7 H6 SING N N 20 L4A O2 H7 SING N N 21 L4A O4 H8 SING N N 22 L4A O6 H9 SING N N 23 L4A C8 H10 SING N N 24 L4A C8 H11 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 L4A SMILES ACDLabs 12.01 "c1(oc(c(n1)C(=O)O)CCO)CCO" L4A InChI InChI 1.03 "InChI=1S/C8H11NO5/c10-3-1-5-7(8(12)13)9-6(14-5)2-4-11/h10-11H,1-4H2,(H,12,13)" L4A InChIKey InChI 1.03 PLUGCRBIUHQSBZ-UHFFFAOYSA-N L4A SMILES_CANONICAL CACTVS 3.385 "OCCc1oc(CCO)c(n1)C(O)=O" L4A SMILES CACTVS 3.385 "OCCc1oc(CCO)c(n1)C(O)=O" L4A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CO)c1c(nc(o1)CCO)C(=O)O" L4A SMILES "OpenEye OEToolkits" 2.0.7 "C(CO)c1c(nc(o1)CCO)C(=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 L4A "SYSTEMATIC NAME" ACDLabs 12.01 "2,5-bis(2-hydroxyethyl)-1,3-oxazole-4-carboxylic acid" L4A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,5-bis(2-hydroxyethyl)-1,3-oxazole-4-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 L4A "Create component" 2019-02-06 RCSB L4A "Initial release" 2019-12-11 RCSB L4A "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L4A _pdbx_chem_comp_synonyms.name "Clavulanic Acid, opened form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##