data_CRD # _chem_comp.id CRD _chem_comp.name "(2E)-BUT-2-ENAL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CROTONALDEHYDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-19 _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 70.090 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CRD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1O01 _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 CRD CC1 CC1 C 0 1 N N N 66.359 29.464 35.407 -0.234 0.000 2.484 CC1 CRD 1 CRD CC2 CC2 C 0 1 N N N 66.558 30.944 35.573 0.449 0.000 1.142 CC2 CRD 2 CRD CC3 CC3 C 0 1 N N N 67.684 31.523 35.161 -0.276 0.000 0.022 CC3 CRD 3 CRD CC4 CC4 C 0 1 N N N 67.866 32.962 35.322 0.387 0.000 -1.280 CC4 CRD 4 CRD OC1 OC1 O 0 1 N N N 67.336 33.724 34.541 -0.272 0.000 -2.298 OC1 CRD 5 CRD HC11 1HC1 H 0 0 N N N 65.416 28.979 35.752 0.515 0.000 3.275 HC11 CRD 6 CRD HC12 2HC1 H 0 0 N N N 66.510 29.208 34.332 -0.857 0.890 2.574 HC12 CRD 7 CRD HC13 3HC1 H 0 0 N N N 67.218 28.939 35.886 -0.857 -0.890 2.574 HC13 CRD 8 CRD HC2 HC2 H 0 1 N N N 65.835 31.645 36.023 1.528 0.000 1.086 HC2 CRD 9 CRD HC3 HC3 H 0 1 N N N 68.427 30.845 34.709 -1.355 0.000 0.078 HC3 CRD 10 CRD HC4 HC4 H 0 1 N N N 68.443 33.510 36.085 1.466 0.000 -1.336 HC4 CRD 11 # # 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 CRD CC1 CC2 SING N N 1 CRD CC1 HC11 SING N N 2 CRD CC1 HC12 SING N N 3 CRD CC1 HC13 SING N N 4 CRD CC2 CC3 DOUB N E 5 CRD CC2 HC2 SING N N 6 CRD CC3 CC4 SING N N 7 CRD CC3 HC3 SING N N 8 CRD CC4 OC1 DOUB N N 9 CRD CC4 HC4 SING N N 10 # # 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 CRD SMILES ACDLabs 10.04 O=C/C=C/C CRD SMILES_CANONICAL CACTVS 3.341 C\C=C\C=O CRD SMILES CACTVS 3.341 CC=CC=O CRD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C=C\C=O CRD SMILES "OpenEye OEToolkits" 1.5.0 CC=CC=O CRD InChI InChI 1.03 "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+" CRD InChIKey InChI 1.03 MLUCVPSAIODCQM-NSCUHMNNSA-N # # 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 CRD "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-but-2-enal" CRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-but-2-enal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CRD "Create component" 2003-03-19 RCSB CRD "Modify descriptor" 2011-06-04 RCSB CRD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CRD _pdbx_chem_comp_synonyms.name CROTONALDEHYDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##