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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 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 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 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 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 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 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 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 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 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 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 
CRD "Modify PCM"        2024-09-27 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         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            CRD 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CC4 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
