data_O4Q
# 
_chem_comp.id                                    O4Q 
_chem_comp.name                                  "(~{E})-4-chloranyl-3-methyl-but-3-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 Cl O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-01-31 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        118.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O4Q 
_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        6TH7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
O4Q C24  C1  C  0 1 N N N Y N Y -30.116 -7.249 -39.472 -2.281 -0.536 0.354  C24  O4Q 1  
O4Q C26  C2  C  0 1 N N N N N N -31.624 -5.442 -39.637 -0.047 0.186  -0.382 C26  O4Q 2  
O4Q C28  C3  C  0 1 N N N N N N -32.912 -5.502 -39.286 0.922  -0.692 -0.285 C28  O4Q 3  
O4Q C25  C4  C  0 1 N N N N N N -30.997 -6.551 -40.515 -1.414 -0.247 -0.844 C25  O4Q 4  
O4Q C27  C5  C  0 1 N N N N N N -30.671 -4.317 -39.178 0.207  1.630  -0.031 C27  O4Q 5  
O4Q O30  O1  O  0 1 N N N Y N Y -29.018 -6.843 -39.252 -3.345 0.022  0.478  O30  O4Q 6  
O4Q CL1  CL1 CL 0 0 N N N N N N -33.699 -4.251 -38.262 2.497  -0.192 0.248  CL29 O4Q 7  
O4Q H1   H1  H  0 1 N Y N Y N Y -30.491 -8.109 -38.937 -1.953 -1.245 1.100  H1   O4Q 8  
O4Q H281 H2  H  0 0 N N N N N N -33.505 -6.336 -39.632 0.740  -1.727 -0.536 H281 O4Q 9  
O4Q H251 H3  H  0 0 N N N N N N -31.761 -7.229 -40.924 -1.323 -1.148 -1.452 H251 O4Q 10 
O4Q H252 H4  H  0 0 N N N N N N -30.400 -6.131 -41.338 -1.866 0.548  -1.437 H252 O4Q 11 
O4Q H272 H5  H  0 0 N N N N N N -31.227 -3.592 -38.565 0.538  2.167  -0.920 H272 O4Q 12 
O4Q H271 H6  H  0 0 N N N N N N -29.853 -4.750 -38.583 -0.712 2.080  0.344  H271 O4Q 13 
O4Q H273 H7  H  0 0 N N N N N N -30.254 -3.808 -40.059 0.980  1.687  0.736  H273 O4Q 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 
O4Q C25 C26  SING N N 1  
O4Q C25 C24  SING N N 2  
O4Q C26 C28  DOUB N E 3  
O4Q C26 C27  SING N N 4  
O4Q C24 O30  DOUB N N 5  
O4Q C28 CL1  SING N N 6  
O4Q C24 H1   SING N N 7  
O4Q C28 H281 SING N N 8  
O4Q C25 H251 SING N N 9  
O4Q C25 H252 SING N N 10 
O4Q C27 H272 SING N N 11 
O4Q C27 H271 SING N N 12 
O4Q C27 H273 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 
O4Q InChI            InChI                1.03  "InChI=1S/C5H7ClO/c1-5(4-6)2-3-7/h3-4H,2H2,1H3/b5-4+" 
O4Q InChIKey         InChI                1.03  WISSPHPODCILOI-SNAWJCMRSA-N                           
O4Q SMILES_CANONICAL CACTVS               3.385 "CC(/CC=O)=C\Cl"                                      
O4Q SMILES           CACTVS               3.385 "CC(CC=O)=CCl"                                        
O4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C(=C\Cl)/CC=O"                                     
O4Q SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCl)CC=O"                                        
# 
_pdbx_chem_comp_identifier.comp_id           O4Q 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(~{E})-4-chloranyl-3-methyl-but-3-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 
O4Q "Create component" 2020-01-31 PDBE 
O4Q "Initial release"  2020-03-04 RCSB 
O4Q "Modify backbone"  2023-11-03 PDBE 
#