data_5OZ # _chem_comp.id 5OZ _chem_comp.name 2-methylpropanal _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Isobutyraldehyde _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-03 _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 72.106 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5OZ _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 5EK6 _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.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 5OZ O O1 O 0 1 N N N 66.534 37.751 71.067 -1.941 0.000 -0.188 O 5OZ 1 5OZ C01 C1 C 0 1 N N N 64.892 39.277 71.837 0.411 -0.000 -0.329 C01 5OZ 2 5OZ C02 C2 C 0 1 N N N 65.554 37.932 72.065 -0.897 0.000 0.419 C02 5OZ 3 5OZ C03 C3 C 0 1 N N N 65.824 40.417 72.204 1.212 1.249 0.043 C03 5OZ 4 5OZ C C4 C 0 1 N N N 64.344 39.340 70.428 1.212 -1.249 0.043 C 5OZ 5 5OZ H2 H2 H 0 1 N N N 64.032 39.332 72.520 0.215 -0.000 -1.402 H2 5OZ 6 5OZ H3 H3 H 0 1 N N N 65.316 37.234 72.854 -0.901 0.000 1.499 H3 5OZ 7 5OZ H5 H5 H 0 1 N N N 66.171 40.289 73.240 1.407 1.249 1.115 H5 5OZ 8 5OZ H6 H6 H 0 1 N N N 66.689 40.416 71.525 2.158 1.249 -0.498 H6 5OZ 9 5OZ H7 H7 H 0 1 N N N 65.287 41.373 72.113 0.641 2.139 -0.222 H7 5OZ 10 5OZ H8 H8 H 0 1 N N N 63.864 40.316 70.264 0.641 -2.139 -0.222 H8 5OZ 11 5OZ H9 H9 H 0 1 N N N 65.166 39.210 69.709 2.158 -1.250 -0.498 H9 5OZ 12 5OZ H10 H10 H 0 1 N N N 63.603 38.539 70.287 1.407 -1.249 1.115 H10 5OZ 13 # # 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 5OZ C C01 SING N N 1 5OZ O C02 DOUB N N 2 5OZ C01 C02 SING N N 3 5OZ C01 C03 SING N N 4 5OZ C01 H2 SING N N 5 5OZ C02 H3 SING N N 6 5OZ C03 H5 SING N N 7 5OZ C03 H6 SING N N 8 5OZ C03 H7 SING N N 9 5OZ C H8 SING N N 10 5OZ C H9 SING N N 11 5OZ C H10 SING N N 12 # # 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 5OZ InChI InChI 1.03 "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3" 5OZ InChIKey InChI 1.03 AMIMRNSIRUDHCM-UHFFFAOYSA-N 5OZ SMILES_CANONICAL CACTVS 3.385 "CC(C)C=O" 5OZ SMILES CACTVS 3.385 "CC(C)C=O" 5OZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)C=O" 5OZ SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)C=O" # _pdbx_chem_comp_identifier.comp_id 5OZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier 2-methylpropanal # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5OZ "Create component" 2015-11-03 EBI 5OZ "Initial release" 2016-11-16 RCSB 5OZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5OZ _pdbx_chem_comp_synonyms.name Isobutyraldehyde _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##