data_9YL # _chem_comp.id 9YL _chem_comp.name "ethyl (2R)-2-oxidanylpropanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Ethyl lactate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-30 _chem_comp.pdbx_modified_date 2021-03-01 _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 118.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9YL _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 6AID _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 9YL C1 C1 C 0 1 N N N 1.945 -12.180 25.179 -0.223 0.314 -0.064 C1 9YL 1 9YL O2 O1 O 0 1 N N N 1.823 -10.521 26.584 -2.600 0.556 -0.271 O2 9YL 2 9YL C3 C2 C 0 1 N N N 1.958 -12.802 27.563 -1.738 -1.570 0.491 C3 9YL 3 9YL C7 C3 C 0 1 N N N 2.025 -13.624 23.282 2.150 0.383 0.143 C7 9YL 4 9YL C8 C4 C 0 1 N N N 1.186 -14.709 22.587 3.368 -0.507 -0.110 C8 9YL 5 9YL C2 C5 C 0 1 N N R 1.432 -11.876 26.499 -1.519 -0.366 -0.427 C2 9YL 6 9YL O1 O2 O 0 1 N N N 2.671 -11.499 24.525 -0.234 1.438 0.377 O1 9YL 7 9YL OXT O3 O 0 1 N N N 1.508 -13.352 24.625 0.942 -0.332 -0.227 OXT 9YL 8 9YL H1 H1 H 0 1 N N N 2.332 -10.289 25.816 -2.699 0.897 0.629 H1 9YL 9 9YL H2 H2 H 0 1 N N N 1.533 -12.520 28.538 -1.782 -1.233 1.527 H2 9YL 10 9YL H3 H3 H 0 1 N N N 1.671 -13.836 27.323 -2.675 -2.061 0.228 H3 9YL 11 9YL H4 H4 H 0 1 N N N 3.055 -12.726 27.605 -0.913 -2.272 0.371 H4 9YL 12 9YL H5 H5 H 0 1 N N N 3.067 -13.967 23.359 2.106 0.647 1.200 H5 9YL 13 9YL H6 H6 H 0 1 N N N 1.986 -12.700 22.686 2.232 1.291 -0.455 H6 9YL 14 9YL H7 H7 H 0 1 N N N 1.590 -14.898 21.582 3.285 -1.414 0.488 H7 9YL 15 9YL H8 H8 H 0 1 N N N 1.224 -15.636 23.178 3.411 -0.771 -1.167 H8 9YL 16 9YL H9 H9 H 0 1 N N N 0.143 -14.369 22.505 4.275 0.030 0.168 H9 9YL 17 9YL H10 H10 H 0 1 N N N 0.334 -11.946 26.487 -1.475 -0.702 -1.463 H10 9YL 18 # # 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 9YL C8 C7 SING N N 1 9YL C7 OXT SING N N 2 9YL O1 C1 DOUB N N 3 9YL OXT C1 SING N N 4 9YL C1 C2 SING N N 5 9YL C2 O2 SING N N 6 9YL C2 C3 SING N N 7 9YL O2 H1 SING N N 8 9YL C3 H2 SING N N 9 9YL C3 H3 SING N N 10 9YL C3 H4 SING N N 11 9YL C7 H5 SING N N 12 9YL C7 H6 SING N N 13 9YL C8 H7 SING N N 14 9YL C8 H8 SING N N 15 9YL C8 H9 SING N N 16 9YL C2 H10 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 9YL InChI InChI 1.03 "InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m1/s1" 9YL InChIKey InChI 1.03 LZCLXQDLBQLTDK-SCSAIBSYSA-N 9YL SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)[C@@H](C)O" 9YL SMILES CACTVS 3.385 "CCOC(=O)[CH](C)O" 9YL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)[C@@H](C)O" 9YL SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C(C)O" # _pdbx_chem_comp_identifier.comp_id 9YL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "ethyl (2~{R})-2-oxidanylpropanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9YL "Create component" 2018-08-30 RCSB 9YL "Initial release" 2019-02-27 RCSB 9YL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9YL _pdbx_chem_comp_synonyms.name "Ethyl lactate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##