data_A1IG4
# 
_chem_comp.id                                    A1IG4 
_chem_comp.name                                  "(E)-but-2-ene" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-03 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        56.106 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IG4 
_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        9FXX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IG4 C4 C1 C 0 1 N N N N N N -10.614 16.090 32.591 1.918  -0.089 -0.000 C4 A1IG4 1  
A1IG4 C3 C2 C 0 1 N N N N N N -11.234 16.606 33.866 0.501  0.422  -0.000 C3 A1IG4 2  
A1IG4 C2 C3 C 0 1 N N N N N N -11.778 17.823 33.895 -0.501 -0.422 0.000  C2 A1IG4 3  
A1IG4 C1 C4 C 0 1 N N N N N N -12.398 18.342 35.172 -1.918 0.089  0.000  C1 A1IG4 4  
A1IG4 H1 H1 H 0 1 N N N N N N -10.220 15.077 32.758 2.085  -0.696 0.890  H1 A1IG4 5  
A1IG4 H2 H2 H 0 1 N N N N N N -11.376 16.061 31.798 2.085  -0.696 -0.890 H2 A1IG4 6  
A1IG4 H3 H3 H 0 1 N N N N N N -11.237 15.991 34.754 0.310  1.485  -0.000 H3 A1IG4 7  
A1IG4 H4 H4 H 0 1 N N N N N N -11.776 18.437 33.007 -0.310 -1.485 0.000  H4 A1IG4 8  
A1IG4 H5 H5 H 0 1 N N N N N N -12.792 19.355 35.004 -2.085 0.696  0.890  H5 A1IG4 9  
A1IG4 H6 H6 H 0 1 N N N N N N -13.218 17.676 35.478 -2.085 0.696  -0.890 H6 A1IG4 10 
A1IG4 H7 H7 H 0 1 N N N N N N -11.635 18.372 35.964 -2.609 -0.754 0.000  H7 A1IG4 11 
A1IG4 H8 H8 H 0 1 N N N N N N -9.794  16.757 32.286 2.609  0.754  -0.000 H8 A1IG4 12 
# 
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 
A1IG4 C4 C3 SING N N 1  
A1IG4 C3 C2 DOUB N E 2  
A1IG4 C2 C1 SING N N 3  
A1IG4 C4 H1 SING N N 4  
A1IG4 C4 H2 SING N N 5  
A1IG4 C3 H3 SING N N 6  
A1IG4 C2 H4 SING N N 7  
A1IG4 C1 H5 SING N N 8  
A1IG4 C1 H6 SING N N 9  
A1IG4 C1 H7 SING N N 10 
A1IG4 C4 H8 SING N N 11 
# 
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 
A1IG4 InChI            InChI                1.06  InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ 
A1IG4 InChIKey         InChI                1.06  IAQRGUVFOMOMEM-ONEGZZNKSA-N              
A1IG4 SMILES_CANONICAL CACTVS               3.385 C\C=C\C                                  
A1IG4 SMILES           CACTVS               3.385 CC=CC                                    
A1IG4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C/C=C/C                                  
A1IG4 SMILES           "OpenEye OEToolkits" 2.0.7 CC=CC                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IG4 
_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})-but-2-ene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IG4 "Create component" 2024-07-03 PDBE 
A1IG4 "Modify formula"   2024-07-18 PDBE 
A1IG4 "Modify PCM"       2024-09-27 PDBE 
A1IG4 "Initial release"  2025-07-16 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1IG4 CYS None Crosslinker "Amino-acid side chain" "Any position" C1 SG ? ? 
2 A1IG4 CYS None Crosslinker "Amino-acid side chain" "Any position" C4 SG ? ? 
# 
