data_A1CKZ
# 
_chem_comp.id                                    A1CKZ 
_chem_comp.name                                  "(2E)-3-[5'-(dimethylamino)[2,2'-bithiophen]-5-yl]but-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N O S2" 
_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                        277.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CKZ 
_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        9PT0 
_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 
A1CKZ C01 C1  C 0 1 Y N N N N N -6.562  -15.351 19.526 -0.038 0.089  0.170  C01 A1CKZ 1  
A1CKZ C03 C2  C 0 1 Y N N N N N -5.092  -16.466 17.924 -2.543 0.075  0.344  C03 A1CKZ 2  
A1CKZ C04 C3  C 0 1 Y N N N N N -4.315  -16.154 19.041 -1.958 1.305  0.545  C04 A1CKZ 3  
A1CKZ C05 C4  C 0 1 Y N N N N N -5.244  -15.416 20.067 -0.600 1.311  0.450  C05 A1CKZ 4  
A1CKZ C06 C5  C 0 1 N N N N N N -4.442  -17.190 16.770 -3.923 -0.181 0.391  C06 A1CKZ 5  
A1CKZ C07 C6  C 0 1 N N N N N N -3.176  -17.558 16.794 -4.762 0.388  -0.544 C07 A1CKZ 6  
A1CKZ C08 C7  C 0 1 N N N N N N -2.511  -18.309 15.648 -6.133 0.133  -0.498 C08 A1CKZ 7  
A1CKZ C11 C8  C 0 1 N N N N N N -5.318  -17.430 15.602 -4.487 -1.078 1.462  C11 A1CKZ 8  
A1CKZ C12 C9  C 0 1 Y N N N N N -9.568  -14.029 21.221 3.902  -0.160 -0.142 C12 A1CKZ 9  
A1CKZ C13 C10 C 0 1 Y N N N N N -8.527  -13.451 21.981 3.330  -1.365 -0.337 C13 A1CKZ 10 
A1CKZ C14 C11 C 0 1 Y N N N N N -7.258  -13.963 21.366 1.959  -1.379 -0.248 C14 A1CKZ 11 
A1CKZ C15 C12 C 0 1 Y N N N N N -7.548  -14.772 20.259 1.397  -0.165 0.025  C15 A1CKZ 12 
A1CKZ C18 C13 C 0 1 N N N N N N -11.140 -12.745 22.548 6.205  -1.001 -0.459 C18 A1CKZ 13 
A1CKZ C19 C14 C 0 1 N N N N N N -11.872 -14.399 20.880 5.771  1.448  0.044  C19 A1CKZ 14 
A1CKZ N17 N1  N 0 1 N N N N N N -10.878 -13.723 21.540 5.268  0.091  -0.185 N17 A1CKZ 15 
A1CKZ S02 S1  S 0 1 Y N N N N N -6.613  -16.006 18.145 -1.301 -1.125 0.021  S02 A1CKZ 16 
A1CKZ S16 S2  S 0 1 Y N N N N N -9.034  -14.878 20.068 2.663  1.048  0.167  S16 A1CKZ 17 
A1CKZ H20 H1  H 0 1 N N N N N N -3.267  -16.379 19.174 -2.531 2.195  0.760  H20 A1CKZ 18 
A1CKZ H21 H2  H 0 1 N N N N N N -4.937  -15.022 21.025 -0.011 2.206  0.585  H21 A1CKZ 19 
A1CKZ H22 H3  H 0 1 N N N N N N -2.585  -17.316 17.665 -4.358 1.031  -1.312 H22 A1CKZ 20 
A1CKZ H10 H4  H 0 1 N N N N N N -3.000  -18.402 14.689 -6.538 -0.509 0.270  H10 A1CKZ 21 
A1CKZ H24 H7  H 0 1 N N N N N N -4.752  -17.960 14.822 -4.754 -0.479 2.333  H24 A1CKZ 22 
A1CKZ H23 H8  H 0 1 N N N N N N -6.179  -18.041 15.909 -5.376 -1.583 1.083  H23 A1CKZ 23 
A1CKZ H25 H9  H 0 1 N N N N N N -5.674  -16.467 15.207 -3.741 -1.819 1.746  H25 A1CKZ 24 
A1CKZ H26 H10 H 0 1 N N N N N N -8.624  -12.783 22.824 3.907  -2.254 -0.548 H26 A1CKZ 25 
A1CKZ H27 H11 H 0 1 N N N N N N -6.264  -13.740 21.725 1.374  -2.277 -0.383 H27 A1CKZ 26 
A1CKZ H29 H12 H 0 1 N N N N N N -12.227 -12.628 22.672 6.370  -1.077 -1.534 H29 A1CKZ 27 
A1CKZ H28 H13 H 0 1 N N N N N N -10.696 -13.071 23.500 7.153  -0.800 0.041  H28 A1CKZ 28 
A1CKZ H30 H14 H 0 1 N N N N N N -10.699 -11.783 22.248 5.790  -1.938 -0.088 H30 A1CKZ 29 
A1CKZ H31 H15 H 0 1 N N N N N N -12.852 -14.051 21.237 4.932  2.119  0.230  H31 A1CKZ 30 
A1CKZ H33 H16 H 0 1 N N N N N N -11.788 -14.211 19.799 6.435  1.448  0.908  H33 A1CKZ 31 
A1CKZ H32 H17 H 0 1 N N N N N N -11.773 -15.477 21.074 6.318  1.786  -0.836 H32 A1CKZ 32 
A1CKZ O1  O1  O 0 1 N Y N N N N -1.364  -18.825 15.849 -6.873 0.635  -1.323 O1  A1CKZ 33 
# 
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 
A1CKZ C01 S02 SING Y N 1  
A1CKZ S02 C03 SING Y N 2  
A1CKZ C03 C04 DOUB Y N 3  
A1CKZ C04 C05 SING Y N 4  
A1CKZ C05 C01 DOUB Y N 5  
A1CKZ C03 C06 SING N N 6  
A1CKZ C06 C07 DOUB N E 7  
A1CKZ C07 C08 SING N N 8  
A1CKZ C06 C11 SING N N 9  
A1CKZ C12 C13 DOUB Y N 10 
A1CKZ C13 C14 SING Y N 11 
A1CKZ C14 C15 DOUB Y N 12 
A1CKZ C15 S16 SING Y N 13 
A1CKZ S16 C12 SING Y N 14 
A1CKZ C15 C01 SING N N 15 
A1CKZ C12 N17 SING N N 16 
A1CKZ N17 C18 SING N N 17 
A1CKZ N17 C19 SING N N 18 
A1CKZ C04 H20 SING N N 19 
A1CKZ C05 H21 SING N N 20 
A1CKZ C07 H22 SING N N 21 
A1CKZ C08 H10 SING N N 22 
A1CKZ C11 H24 SING N N 23 
A1CKZ C11 H23 SING N N 24 
A1CKZ C11 H25 SING N N 25 
A1CKZ C13 H26 SING N N 26 
A1CKZ C14 H27 SING N N 27 
A1CKZ C18 H29 SING N N 28 
A1CKZ C18 H28 SING N N 29 
A1CKZ C18 H30 SING N N 30 
A1CKZ C19 H31 SING N N 31 
A1CKZ C19 H33 SING N N 32 
A1CKZ C19 H32 SING N N 33 
A1CKZ C08 O1  DOUB N N 34 
# 
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 
A1CKZ SMILES           ACDLabs              14.52   "CN(C)c1ccc(s1)c1sc(cc1)C(\C)=C\C=O"                                                         
A1CKZ InChI            InChI                1.06    "InChI=1S/C14H15NOS2/c1-10(8-9-16)11-4-5-12(17-11)13-6-7-14(18-13)15(2)3/h4-9H,1-3H3/b10-8+" 
A1CKZ InChIKey         InChI                1.06    NQSQDLBCNOTRND-CSKARUKUSA-N                                                                  
A1CKZ SMILES_CANONICAL CACTVS               3.385   "CN(C)c1sc(cc1)c2sc(cc2)\C(C)=C\C=O"                                                         
A1CKZ SMILES           CACTVS               3.385   "CN(C)c1sc(cc1)c2sc(cc2)C(C)=CC=O"                                                           
A1CKZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C/C(=C\C=O)/c1ccc(s1)c2ccc(s2)N(C)C"                                                        
A1CKZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CC=O)c1ccc(s1)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 
A1CKZ "SYSTEMATIC NAME" ACDLabs              14.52   "(2E)-3-[5'-(dimethylamino)[2,2'-bithiophen]-5-yl]but-2-enal"          
A1CKZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E})-3-[5-[5-(dimethylamino)thiophen-2-yl]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 
A1CKZ "Create component" 2025-07-28 RCSB 
A1CKZ "Modify PCM"       2025-07-28 RCSB 
A1CKZ "Initial release"  2025-10-01 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CKZ 
_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      ? 
# 
