data_5KO # _chem_comp.id 5KO _chem_comp.name "(3R)-3-hydroxybutanal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Faropenem adduct" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-13 _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 88.105 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KO _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 5E51 _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 5KO O01 O1 O 0 1 N N N -20.993 8.423 56.889 -2.415 0.140 -0.284 O01 5KO 1 5KO C02 C1 C 0 1 N N N -21.461 9.417 56.387 -1.518 -0.259 0.419 C02 5KO 2 5KO C03 C2 C 0 1 N N N -21.069 9.766 54.963 -0.248 -0.779 -0.203 C03 5KO 3 5KO C04 C3 C 0 1 N N R -22.225 9.811 53.993 0.950 -0.018 0.370 C04 5KO 4 5KO O05 O2 O 0 1 N N N -22.645 11.134 53.906 0.873 1.354 -0.020 O05 5KO 5 5KO C06 C4 C 0 1 N N N -23.383 8.962 54.460 2.246 -0.629 -0.167 C06 5KO 6 5KO H2 H2 H 0 1 N N N -20.351 9.011 54.609 -0.143 -1.841 0.019 H2 5KO 7 5KO H3 H3 H 0 1 N N N -20.587 10.755 54.971 -0.287 -0.636 -1.283 H3 5KO 8 5KO H4 H4 H 0 1 N N N -21.885 9.445 53.013 0.938 -0.088 1.457 H4 5KO 9 5KO H5 H5 H 0 1 N N N -21.923 11.677 53.613 0.878 1.492 -0.977 H5 5KO 10 5KO H6 H6 H 0 1 N N N -23.063 7.912 54.533 2.258 -0.559 -1.255 H6 5KO 11 5KO H7 H7 H 0 1 N N N -23.719 9.312 55.447 3.099 -0.087 0.241 H7 5KO 12 5KO H8 H8 H 0 1 N N N -24.211 9.044 53.740 2.305 -1.676 0.131 H8 5KO 13 5KO H1 H1 H 0 1 N N N -22.144 10.044 56.940 -1.624 -0.239 1.494 H1 5KO 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 5KO O05 C04 SING N N 1 5KO C04 C06 SING N N 2 5KO C04 C03 SING N N 3 5KO C03 C02 SING N N 4 5KO C02 O01 DOUB N N 5 5KO C03 H2 SING N N 6 5KO C03 H3 SING N N 7 5KO C04 H4 SING N N 8 5KO O05 H5 SING N N 9 5KO C06 H6 SING N N 10 5KO C06 H7 SING N N 11 5KO C06 H8 SING N N 12 5KO C02 H1 SING N N 13 # # 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 5KO SMILES ACDLabs 12.01 "O=CCC(C)O" 5KO InChI InChI 1.03 "InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1" 5KO InChIKey InChI 1.03 HSJKGGMUJITCBW-SCSAIBSYSA-N 5KO SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)CC=O" 5KO SMILES CACTVS 3.385 "C[CH](O)CC=O" 5KO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](CC=O)O" 5KO SMILES "OpenEye OEToolkits" 1.9.2 "CC(CC=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 5KO "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-hydroxybutanal" 5KO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3R)-3-oxidanylbutanal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5KO "Create component" 2015-10-13 RCSB 5KO "Initial release" 2016-10-26 RCSB 5KO "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5KO _pdbx_chem_comp_synonyms.name "Faropenem adduct" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##