data_A1CKU
# 
_chem_comp.id                                    A1CKU 
_chem_comp.name                                  "(2E)-3-[5-(dimethylamino)thiophen-2-yl]but-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O 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                    2025-09-26 
_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                        195.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CKU 
_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        9PSV 
_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 
A1CKU C10  C1  C 0 1 N N N N N N -1.781 -17.875 -15.452 2.351  1.312  1.380  C10  A1CKU 1  
A1CKU C12  C2  C 0 1 N N N N N N -2.507 -14.623 -21.900 -4.240 -1.174 0.024  C12  A1CKU 2  
A1CKU C13  C3  C 0 1 N N N N N N -0.125 -13.935 -21.490 -3.828 1.216  -0.724 C13  A1CKU 3  
A1CKU C01  C4  C 0 1 Y N N N N N -1.334 -15.282 -19.768 -1.966 -0.220 0.021  C01  A1CKU 4  
A1CKU C03  C5  C 0 1 Y N N N N N -1.921 -16.576 -17.718 0.523  -0.068 0.326  C03  A1CKU 5  
A1CKU C04  C6  C 0 1 Y N N N N N -0.548 -16.125 -17.598 -0.027 -1.283 0.660  C04  A1CKU 6  
A1CKU C05  C7  C 0 1 Y N N N N N -0.174 -15.302 -18.899 -1.380 -1.359 0.492  C05  A1CKU 7  
A1CKU C06  C8  C 0 1 N N N N N N -2.613 -17.405 -16.646 1.887  0.254  0.412  C06  A1CKU 8  
A1CKU C07  C9  C 0 1 N N N N N N -3.888 -17.717 -16.748 2.801  -0.396 -0.388 C07  A1CKU 9  
A1CKU C08  C10 C 0 1 N N N N N N -4.561 -18.549 -15.657 4.157  -0.076 -0.302 C08  A1CKU 10 
A1CKU N11  N1  N 0 1 N N N N N N -1.331 -14.612 -21.051 -3.318 -0.062 -0.222 N11  A1CKU 11 
A1CKU S02  S1  S 0 1 Y N N N N N -2.499 -16.076 -19.075 -0.744 1.020  -0.226 S02  A1CKU 12 
A1CKU H103 H1  H 0 0 N N N N N N -2.416 -18.458 -14.769 2.587  0.850  2.339  H103 A1CKU 13 
A1CKU H102 H2  H 0 0 N N N N N N -0.952 -18.504 -15.808 3.241  1.801  0.984  H102 A1CKU 14 
A1CKU H101 H3  H 0 0 N N N N N N -1.377 -17.001 -14.920 1.561  2.051  1.518  H101 A1CKU 15 
A1CKU H122 H4  H 0 0 N N N N N N -2.299 -14.062 -22.823 -3.682 -2.035 0.392  H122 A1CKU 16 
A1CKU H121 H5  H 0 0 N N N N N N -2.767 -15.662 -22.153 -4.979 -0.875 0.767  H121 A1CKU 17 
A1CKU H123 H6  H 0 0 N N N N N N -3.348 -14.154 -21.368 -4.746 -1.439 -0.905 H123 A1CKU 18 
A1CKU H132 H7  H 0 0 N N N N N N -0.296 -13.483 -22.478 -3.820 1.207  -1.814 H132 A1CKU 19 
A1CKU H133 H8  H 0 0 N N N N N N 0.137  -13.148 -20.768 -4.848 1.364  -0.369 H133 A1CKU 20 
A1CKU H131 H9  H 0 0 N N N N N N 0.699  -14.661 -21.556 -3.196 2.027  -0.362 H131 A1CKU 21 
A1CKU H041 H10 H 0 0 N N N N N N 0.109  -16.318 -16.763 0.563  -2.110 1.026  H041 A1CKU 22 
A1CKU H051 H11 H 0 0 N N N N N N 0.779  -14.837 -19.103 -1.944 -2.253 0.716  H051 A1CKU 23 
A1CKU H071 H12 H 0 0 N N N N N N -4.458 -17.385 -17.603 2.468  -1.154 -1.081 H071 A1CKU 24 
A1CKU H081 H13 H 0 0 N N N N N N -4.092 -18.672 -14.692 4.490  0.683  0.392  H081 A1CKU 25 
A1CKU O1   O1  O 0 1 N Y N N N N -5.834 -19.168 -15.939 4.964  -0.650 -1.008 O1   A1CKU 26 
# 
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 
A1CKU C01 S02  SING Y N 1  
A1CKU C01 C05  DOUB Y N 2  
A1CKU C01 N11  SING N N 3  
A1CKU S02 C03  SING Y N 4  
A1CKU C03 C04  DOUB Y N 5  
A1CKU C03 C06  SING N N 6  
A1CKU C04 C05  SING Y N 7  
A1CKU C06 C07  DOUB N E 8  
A1CKU C06 C10  SING N N 9  
A1CKU C07 C08  SING N N 10 
A1CKU N11 C12  SING N N 11 
A1CKU N11 C13  SING N N 12 
A1CKU C10 H103 SING N N 13 
A1CKU C10 H102 SING N N 14 
A1CKU C10 H101 SING N N 15 
A1CKU C12 H122 SING N N 16 
A1CKU C12 H121 SING N N 17 
A1CKU C12 H123 SING N N 18 
A1CKU C13 H132 SING N N 19 
A1CKU C13 H133 SING N N 20 
A1CKU C13 H131 SING N N 21 
A1CKU C04 H041 SING N N 22 
A1CKU C05 H051 SING N N 23 
A1CKU C07 H071 SING N N 24 
A1CKU C08 H081 SING N N 25 
A1CKU C08 O1   DOUB N N 26 
# 
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 
A1CKU SMILES           ACDLabs              14.52   "C/C(=C\C=O)c1ccc(s1)N(C)C"                                             
A1CKU InChI            InChI                1.06    "InChI=1S/C10H13NOS/c1-8(6-7-12)9-4-5-10(13-9)11(2)3/h4-7H,1-3H3/b8-6+" 
A1CKU InChIKey         InChI                1.06    OHTTZWOXIMXANB-SOFGYWHQSA-N                                             
A1CKU SMILES_CANONICAL CACTVS               3.385   "CN(C)c1sc(cc1)C(/C)=C/C=O"                                             
A1CKU SMILES           CACTVS               3.385   "CN(C)c1sc(cc1)C(C)=CC=O"                                               
A1CKU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C/C(=C\C=O)/c1ccc(s1)N(C)C"                                            
A1CKU SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CC=O)c1ccc(s1)N(C)C"                                               
# 
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 
A1CKU "SYSTEMATIC NAME" ACDLabs              14.52   "(2E)-3-[5-(dimethylamino)thiophen-2-yl]but-2-enal"   
A1CKU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E})-3-[5-(dimethylamino)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 
A1CKU "Create component" 2025-07-28 RCSB 
A1CKU "Modify PCM"       2025-07-28 RCSB 
A1CKU "Initial release"  2025-10-01 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CKU 
_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               C08 
_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      ? 
# 
