data_A1CK0
# 
_chem_comp.id                                    A1CK0 
_chem_comp.name                                  "(2E)-3-{4-[5-(dimethylamino)thiophen-2-yl]phenyl}but-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 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                        271.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CK0 
_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        9PT1 
_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 
A1CK0 C10 C1  C 0 1 Y N N N N N 6.573  16.449 15.187 2.138  1.112  -0.512 C10 A1CK0 1  
A1CK0 C13 C2  C 0 1 Y N N N N N 8.074  19.728 10.289 -3.528 1.434  -0.203 C13 A1CK0 2  
A1CK0 C11 C3  C 0 1 Y N N N N N 5.151  16.236 15.000 2.703  -0.155 -0.303 C11 A1CK0 3  
A1CK0 C12 C4  C 0 1 Y N N N N N 4.531  16.722 13.886 1.875  -1.256 -0.034 C12 A1CK0 4  
A1CK0 C14 C5  C 0 1 Y N N N N N 9.316  19.226 10.855 -3.999 0.202  0.067  C14 A1CK0 5  
A1CK0 C01 C6  C 0 1 N N N N N N 4.323  15.450 16.071 4.157  -0.328 -0.365 C01 A1CK0 6  
A1CK0 C02 C7  C 0 1 N N N N N N 3.076  15.292 15.914 4.953  0.279  0.553  C02 A1CK0 7  
A1CK0 C03 C8  C 0 1 N N N N N N 2.256  14.446 16.955 6.347  0.112  0.493  C03 A1CK0 8  
A1CK0 C06 C9  C 0 1 N N N N N N 5.010  14.875 17.294 4.768  -1.180 -1.447 C06 A1CK0 9  
A1CK0 C07 C10 C 0 1 Y N N N N N 5.256  17.415 12.940 0.523  -1.093 0.023  C07 A1CK0 10 
A1CK0 C08 C11 C 0 1 Y N N N N N 6.649  17.624 13.124 -0.040 0.173  -0.186 C08 A1CK0 11 
A1CK0 C09 C12 C 0 1 Y N N N N N 7.284  17.130 14.256 0.786  1.274  -0.449 C09 A1CK0 12 
A1CK0 C16 C13 C 0 1 Y N N N N N 7.356  18.302 12.195 -1.500 0.347  -0.125 C16 A1CK0 13 
A1CK0 C17 C14 C 0 1 Y N N N N N 6.819  19.115 11.175 -2.160 1.523  -0.310 C17 A1CK0 14 
A1CK0 C19 C15 C 0 1 N N N N N N 10.881 20.420 9.249  -6.368 0.910  0.074  C19 A1CK0 15 
A1CK0 C20 C16 C 0 1 N N N N N N 11.853 18.937 10.995 -5.731 -1.508 0.508  C20 A1CK0 16 
A1CK0 N18 N1  N 0 1 N N N N N N 10.708 19.536 10.354 -5.342 -0.126 0.214  N18 A1CK0 17 
A1CK0 S15 S1  S 0 1 Y N N N N N 8.961  18.322 12.055 -2.662 -0.931 0.207  S15 A1CK0 18 
A1CK0 H27 H1  H 0 1 N N N N N N 7.065  16.065 16.068 2.774  1.960  -0.718 H27 A1CK0 19 
A1CK0 H29 H2  H 0 1 N N N N N N 7.986  20.387 9.438  -4.177 2.288  -0.331 H29 A1CK0 20 
A1CK0 H28 H3  H 0 1 N N N N N N 3.472  16.564 13.745 2.310  -2.231 0.126  H28 A1CK0 21 
A1CK0 H21 H4  H 0 1 N N N N N N 2.577  15.738 15.066 4.514  0.890  1.329  H21 A1CK0 22 
A1CK0 H05 H5  H 0 1 N N N N N N 2.658  14.241 17.936 6.786  -0.498 -0.282 H05 A1CK0 23 
A1CK0 H23 H8  H 0 1 N N N N N N 6.084  15.111 17.257 4.988  -0.561 -2.316 H23 A1CK0 24 
A1CK0 H24 H9  H 0 1 N N N N N N 4.569  15.313 18.202 5.690  -1.629 -1.078 H24 A1CK0 25 
A1CK0 H22 H10 H 0 1 N N N N N N 4.875  13.783 17.311 4.069  -1.967 -1.729 H22 A1CK0 26 
A1CK0 H25 H11 H 0 1 N N N N N N 4.765  17.799 12.058 -0.114 -1.940 0.229  H25 A1CK0 27 
A1CK0 H26 H12 H 0 1 N N N N N N 8.343  17.288 14.394 0.350  2.249  -0.610 H26 A1CK0 28 
A1CK0 H30 H13 H 0 1 N N N N N N 5.770  19.304 11.002 -1.650 2.451  -0.527 H30 A1CK0 29 
A1CK0 H32 H14 H 0 1 N N N N N N 11.953 20.525 9.028  -6.685 0.970  -0.967 H32 A1CK0 30 
A1CK0 H33 H15 H 0 1 N N N N N N 10.363 20.012 8.368  -7.225 0.660  0.700  H33 A1CK0 31 
A1CK0 H31 H16 H 0 1 N N N N N N 10.460 21.405 9.498  -5.959 1.871  0.385  H31 A1CK0 32 
A1CK0 H34 H17 H 0 1 N N N N N N 12.773 19.277 10.497 -4.839 -2.130 0.576  H34 A1CK0 33 
A1CK0 H35 H18 H 0 1 N N N N N N 11.878 19.235 12.054 -6.268 -1.539 1.456  H35 A1CK0 34 
A1CK0 H36 H19 H 0 1 N N N N N N 11.782 17.842 10.924 -6.375 -1.881 -0.287 H36 A1CK0 35 
A1CK0 O1  O1  O 0 1 N Y N N N N 1.133  14.017 16.627 7.060  0.655  1.315  O1  A1CK0 36 
# 
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 
A1CK0 C01 C02 DOUB N E 1  
A1CK0 C02 C03 SING N N 2  
A1CK0 C01 C06 SING N N 3  
A1CK0 C07 C08 DOUB Y N 4  
A1CK0 C08 C09 SING Y N 5  
A1CK0 C09 C10 DOUB Y N 6  
A1CK0 C10 C11 SING Y N 7  
A1CK0 C11 C12 DOUB Y N 8  
A1CK0 C12 C07 SING Y N 9  
A1CK0 C11 C01 SING N N 10 
A1CK0 C13 C14 DOUB Y N 11 
A1CK0 C14 S15 SING Y N 12 
A1CK0 S15 C16 SING Y N 13 
A1CK0 C16 C17 DOUB Y N 14 
A1CK0 C17 C13 SING Y N 15 
A1CK0 C16 C08 SING N N 16 
A1CK0 C14 N18 SING N N 17 
A1CK0 N18 C19 SING N N 18 
A1CK0 N18 C20 SING N N 19 
A1CK0 C10 H27 SING N N 20 
A1CK0 C13 H29 SING N N 21 
A1CK0 C12 H28 SING N N 22 
A1CK0 C02 H21 SING N N 23 
A1CK0 C03 H05 SING N N 24 
A1CK0 C06 H23 SING N N 25 
A1CK0 C06 H24 SING N N 26 
A1CK0 C06 H22 SING N N 27 
A1CK0 C07 H25 SING N N 28 
A1CK0 C09 H26 SING N N 29 
A1CK0 C17 H30 SING N N 30 
A1CK0 C19 H32 SING N N 31 
A1CK0 C19 H33 SING N N 32 
A1CK0 C19 H31 SING N N 33 
A1CK0 C20 H34 SING N N 34 
A1CK0 C20 H35 SING N N 35 
A1CK0 C20 H36 SING N N 36 
A1CK0 C03 O1  DOUB N N 37 
# 
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 
A1CK0 SMILES           ACDLabs              14.52   "CN(C)c1ccc(s1)c1ccc(cc1)C(\C)=C\C=O"                                                            
A1CK0 InChI            InChI                1.06    "InChI=1S/C16H17NOS/c1-12(10-11-18)13-4-6-14(7-5-13)15-8-9-16(19-15)17(2)3/h4-11H,1-3H3/b12-10+" 
A1CK0 InChIKey         InChI                1.06    VMXLCJJGFZQXJT-ZRDIBKRKSA-N                                                                      
A1CK0 SMILES_CANONICAL CACTVS               3.385   "CN(C)c1sc(cc1)c2ccc(cc2)\C(C)=C\C=O"                                                            
A1CK0 SMILES           CACTVS               3.385   "CN(C)c1sc(cc1)c2ccc(cc2)C(C)=CC=O"                                                              
A1CK0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C/C(=C\C=O)/c1ccc(cc1)c2ccc(s2)N(C)C"                                                           
A1CK0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CC=O)c1ccc(cc1)c2ccc(s2)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 
A1CK0 "SYSTEMATIC NAME" ACDLabs              14.52   "(2E)-3-{4-[5-(dimethylamino)thiophen-2-yl]phenyl}but-2-enal"   
A1CK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E})-3-[4-[5-(dimethylamino)thiophen-2-yl]phenyl]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 
A1CK0 "Create component" 2025-07-28 RCSB 
A1CK0 "Modify PCM"       2025-07-28 RCSB 
A1CK0 "Initial release"  2025-10-01 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CK0 
_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               C03 
_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      ? 
# 
