data_A1CKW
# 
_chem_comp.id                                    A1CKW 
_chem_comp.name                                  "(2E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]but-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-28 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        258.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CKW 
_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        9PSX 
_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_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 
A1CKW C01 C1  C 0 1 Y N N N N N 10.001 18.300 12.190 3.875  1.396  0.019  C01 A1CKW 1  
A1CKW C02 C2  C 0 1 Y N N N N N 9.922  18.938 10.961 4.471  0.153  -0.145 C02 A1CKW 2  
A1CKW C03 C3  C 0 1 Y N N N N N 8.693  19.105 10.346 3.690  -0.995 -0.200 C03 A1CKW 3  
A1CKW C04 C4  C 0 1 Y N N N N N 7.542  18.635 10.957 2.319  -0.903 -0.092 C04 A1CKW 4  
A1CKW C05 C5  C 0 1 Y N N N N N 7.621  17.998 12.185 1.715  0.346  0.073  C05 A1CKW 5  
A1CKW C06 C6  C 0 1 Y N N N N N 8.850  17.831 12.801 2.506  1.497  0.134  C06 A1CKW 6  
A1CKW C07 C7  C 0 1 Y N N N N N 6.471  17.528 12.798 0.248  0.449  0.189  C07 A1CKW 7  
A1CKW C09 C8  C 0 1 Y N N N N N 4.919  16.365 14.385 -2.244 0.168  0.340  C09 A1CKW 8  
A1CKW C10 C9  C 0 1 Y N N N N N 4.117  17.033 13.376 -1.804 1.466  0.431  C10 A1CKW 9  
A1CKW C11 C10 C 0 1 Y N N N N N 5.108  17.776 12.362 -0.449 1.615  0.347  C11 A1CKW 10 
A1CKW C12 C11 C 0 1 N N N N N N 4.391  15.535 15.552 -3.592 -0.238 0.399  C12 A1CKW 11 
A1CKW C13 C12 C 0 1 N N N N N N 3.103  15.289 15.658 -4.463 0.142  -0.581 C13 A1CKW 12 
A1CKW C14 C13 C 0 1 N N N N N N 2.581  14.457 16.828 -5.802 -0.262 -0.523 C14 A1CKW 13 
A1CKW C18 C14 C 0 1 N N N N N N 5.360  14.989 16.598 -4.072 -1.092 1.544  C18 A1CKW 14 
A1CKW C19 C15 C 0 1 N N N N N N 12.243 18.715 10.695 6.369  -1.252 -0.419 C19 A1CKW 15 
A1CKW O17 O1  O 0 1 N N N N N N 11.084 19.413 10.343 5.822  0.058  -0.252 O17 A1CKW 16 
A1CKW S08 S1  S 0 1 Y N N N N N 6.412  16.643 14.070 -0.869 -0.909 0.136  S08 A1CKW 17 
A1CKW H20 H1  H 0 1 N N N N N N 10.959 18.169 12.670 4.486  2.286  0.061  H20 A1CKW 18 
A1CKW H21 H2  H 0 1 N N N N N N 8.632  19.602 9.389  4.157  -1.960 -0.328 H21 A1CKW 19 
A1CKW H22 H3  H 0 1 N N N N N N 6.584  18.765 10.476 1.713  -1.796 -0.135 H22 A1CKW 20 
A1CKW H23 H4  H 0 1 N N N N N N 8.911  17.335 13.758 2.043  2.464  0.261  H23 A1CKW 21 
A1CKW H24 H5  H 0 1 N N N N N N 3.038  17.029 13.319 -2.475 2.302  0.558  H24 A1CKW 22 
A1CKW H25 H6  H 0 1 N N N N N N 4.814  18.360 11.503 0.034  2.579  0.402  H25 A1CKW 23 
A1CKW H26 H7  H 0 1 N N N N N N 2.416  15.675 14.919 -4.119 0.754  -1.402 H26 A1CKW 24 
A1CKW H1  H8  H 0 1 N N N N N N 3.180  14.301 17.713 -6.146 -0.874 0.298  H1  A1CKW 25 
A1CKW H29 H11 H 0 1 N N N N N N 4.801  14.420 17.356 -4.420 -0.451 2.354  H29 A1CKW 26 
A1CKW H28 H12 H 0 1 N N N N N N 6.092  14.328 16.110 -4.891 -1.726 1.205  H28 A1CKW 27 
A1CKW H27 H13 H 0 1 N N N N N N 5.886  15.825 17.082 -3.253 -1.716 1.900  H27 A1CKW 28 
A1CKW H31 H14 H 0 1 N N N N N N 13.107 19.148 10.169 6.099  -1.870 0.437  H31 A1CKW 29 
A1CKW H30 H15 H 0 1 N N N N N N 12.400 18.789 11.781 5.971  -1.699 -1.330 H30 A1CKW 30 
A1CKW H32 H16 H 0 1 N N N N N N 12.134 17.658 10.412 7.455  -1.185 -0.492 H32 A1CKW 31 
A1CKW O1  O1  O 0 1 N Y N N N N 1.137  13.833 16.700 -6.577 0.076  -1.396 O1  A1CKW 32 
# 
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 
A1CKW C01 C02 DOUB Y N 1  
A1CKW C02 C03 SING Y N 2  
A1CKW C03 C04 DOUB Y N 3  
A1CKW C04 C05 SING Y N 4  
A1CKW C05 C06 DOUB Y N 5  
A1CKW C06 C01 SING Y N 6  
A1CKW C05 C07 SING N N 7  
A1CKW C07 S08 SING Y N 8  
A1CKW S08 C09 SING Y N 9  
A1CKW C09 C10 DOUB Y N 10 
A1CKW C10 C11 SING Y N 11 
A1CKW C11 C07 DOUB Y N 12 
A1CKW C09 C12 SING N N 13 
A1CKW C12 C13 DOUB N E 14 
A1CKW C13 C14 SING N N 15 
A1CKW C02 O17 SING N N 16 
A1CKW C12 C18 SING N N 17 
A1CKW O17 C19 SING N N 18 
A1CKW C01 H20 SING N N 19 
A1CKW C03 H21 SING N N 20 
A1CKW C04 H22 SING N N 21 
A1CKW C06 H23 SING N N 22 
A1CKW C10 H24 SING N N 23 
A1CKW C11 H25 SING N N 24 
A1CKW C13 H26 SING N N 25 
A1CKW C14 H1  SING N N 26 
A1CKW C18 H29 SING N N 27 
A1CKW C18 H28 SING N N 28 
A1CKW C18 H27 SING N N 29 
A1CKW C19 H31 SING N N 30 
A1CKW C19 H30 SING N N 31 
A1CKW C19 H32 SING N N 32 
A1CKW C14 O1  DOUB N N 33 
# 
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 
A1CKW SMILES           ACDLabs              14.52   "C/C(=C\C=O)c1ccc(s1)c1ccc(OC)cc1"                                                           
A1CKW InChI            InChI                1.06    "InChI=1S/C15H14O2S/c1-11(9-10-16)14-7-8-15(18-14)12-3-5-13(17-2)6-4-12/h3-10H,1-2H3/b11-9+" 
A1CKW InChIKey         InChI                1.06    KAMTWDJTZDCGFP-PKNBQFBNSA-N                                                                  
A1CKW SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1)c2sc(cc2)\C(C)=C\C=O"                                                           
A1CKW SMILES           CACTVS               3.385   "COc1ccc(cc1)c2sc(cc2)C(C)=CC=O"                                                             
A1CKW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C/C(=C\C=O)/c1ccc(s1)c2ccc(cc2)OC"                                                          
A1CKW SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CC=O)c1ccc(s1)c2ccc(cc2)OC"                                                             
# 
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 
A1CKW "SYSTEMATIC NAME" ACDLabs              14.52   "(2E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]but-2-enal"   
A1CKW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E})-3-[5-(4-methoxyphenyl)thiophen-2-yl]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 
A1CKW "Create component" 2025-07-28 RCSB 
A1CKW "Modify PCM"       2025-07-28 RCSB 
A1CKW "Initial release"  2025-10-29 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CKW 
_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               C14 
_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      ? 
# 
