data_A1CKV
# 
_chem_comp.id                                    A1CKV 
_chem_comp.name                                  "(2E)-3-{5-[4-(azetidin-1-yl)phenyl]thiophen-2-yl}but-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 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                        283.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CKV 
_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        9PSW 
_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 
A1CKV C10 C1  C 0 1 Y N N N N N 4.110  17.057 12.675 2.390  1.401  -0.568 C10 A1CKV 1  
A1CKV C11 C2  C 0 1 Y N N N N N 5.045  17.802 11.638 1.038  1.535  -0.435 C11 A1CKV 2  
A1CKV C12 C3  C 0 1 N N N N N N 4.333  16.062 15.062 4.214  -0.260 -0.440 C12 A1CKV 3  
A1CKV C13 C4  C 0 1 N N N N N N 3.098  15.618 14.988 5.121  0.238  0.452  C13 A1CKV 4  
A1CKV C14 C5  C 0 1 N N N N N N 2.517  14.908 16.195 6.464  -0.147 0.373  C14 A1CKV 5  
A1CKV C18 C6  C 0 1 N N N N N N 12.003 20.270 9.414  -5.931 0.825  -0.292 C18 A1CKV 6  
A1CKV C19 C7  C 0 1 N N N N N N 10.575 21.481 8.461  -5.736 -1.256 -0.033 C19 A1CKV 7  
A1CKV C20 C8  C 0 1 N N N N N N 5.186  15.851 16.304 4.660  -1.224 -1.509 C20 A1CKV 8  
A1CKV C01 C9  C 0 1 Y N N N N N 9.762  18.911 11.301 -3.258 1.285  0.131  C01 A1CKV 9  
A1CKV C02 C10 C 0 1 Y N N N N N 9.476  19.817 10.289 -3.820 0.055  0.458  C02 A1CKV 10 
A1CKV C03 C11 C 0 1 Y N N N N N 8.168  20.091 9.940  -3.011 -1.068 0.599  C03 A1CKV 11 
A1CKV C04 C12 C 0 1 Y N N N N N 7.137  19.448 10.591 -1.650 -0.965 0.415  C04 A1CKV 12 
A1CKV C05 C13 C 0 1 Y N N N N N 7.414  18.540 11.598 -1.082 0.269  0.086  C05 A1CKV 13 
A1CKV C06 C14 C 0 1 Y N N N N N 8.724  18.265 11.954 -1.899 1.393  -0.060 C06 A1CKV 14 
A1CKV C07 C15 C 0 1 Y N N N N N 6.359  17.925 12.236 0.376  0.383  -0.112 C07 A1CKV 15 
A1CKV C09 C16 C 0 1 Y N N N N N 4.893  16.778 13.859 2.862  0.128  -0.360 C09 A1CKV 16 
A1CKV C21 C17 C 0 1 N N N N N N 12.059 21.408 8.462  -6.901 -0.354 -0.482 C21 A1CKV 17 
A1CKV N17 N1  N 0 1 N N N N N N 10.540 20.507 9.591  -5.197 -0.053 0.646  N17 A1CKV 18 
A1CKV S08 S1  S 0 1 Y N N N N N 6.344  17.306 13.676 1.523  -0.942 0.032  S08 A1CKV 19 
A1CKV H26 H1  H 0 1 N N N N N N 3.071  16.802 12.525 3.036  2.229  -0.821 H26 A1CKV 20 
A1CKV H27 H2  H 0 1 N N N N N N 4.755  18.156 10.659 0.531  2.479  -0.574 H27 A1CKV 21 
A1CKV H28 H3  H 0 1 N N N N N N 2.513  15.755 14.091 4.801  0.929  1.218  H28 A1CKV 22 
A1CKV H1  H4  H 0 1 N N N N N N 3.098  14.758 17.093 6.784  -0.838 -0.394 H1  A1CKV 23 
A1CKV H30 H7  H 0 1 N N N N N N 12.597 20.417 10.328 -5.366 1.078  -1.189 H30 A1CKV 24 
A1CKV H29 H8  H 0 1 N N N N N N 12.251 19.296 8.968  -6.384 1.695  0.184  H29 A1CKV 25 
A1CKV H31 H9  H 0 1 N N N N N N 10.106 21.115 7.536  -6.035 -2.050 0.651  H31 A1CKV 26 
A1CKV H32 H10 H 0 1 N N N N N N 10.172 22.474 8.709  -5.116 -1.614 -0.855 H32 A1CKV 27 
A1CKV H34 H11 H 0 1 N N N N N N 4.601  15.313 17.064 4.579  -2.244 -1.135 H34 A1CKV 28 
A1CKV H35 H12 H 0 1 N N N N N N 6.076  15.261 16.041 4.028  -1.108 -2.389 H35 A1CKV 29 
A1CKV H33 H13 H 0 1 N N N N N N 5.498  16.827 16.704 5.696  -1.016 -1.776 H33 A1CKV 30 
A1CKV H22 H14 H 0 1 N N N N N N 10.787 18.711 11.578 -3.890 2.154  0.022  H22 A1CKV 31 
A1CKV H23 H15 H 0 1 N N N N N N 7.954  20.806 9.160  -3.450 -2.021 0.854  H23 A1CKV 32 
A1CKV H24 H16 H 0 1 N N N N N N 6.113  19.653 10.315 -1.022 -1.837 0.525  H24 A1CKV 33 
A1CKV H25 H17 H 0 1 N N N N N N 8.936  17.551 12.736 -1.463 2.349  -0.315 H25 A1CKV 34 
A1CKV H36 H18 H 0 1 N N N N N N 12.552 22.305 8.864  -7.742 -0.347 0.212  H36 A1CKV 35 
A1CKV H37 H19 H 0 1 N N N N N N 12.497 21.155 7.485  -7.204 -0.512 -1.517 H37 A1CKV 36 
A1CKV O1  O1  O 0 1 N Y N N N N 1.160  14.442 16.094 7.271  0.296  1.167  O1  A1CKV 37 
# 
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 
A1CKV C01 C02 DOUB Y N 1  
A1CKV C02 C03 SING Y N 2  
A1CKV C03 C04 DOUB Y N 3  
A1CKV C04 C05 SING Y N 4  
A1CKV C05 C06 DOUB Y N 5  
A1CKV C06 C01 SING Y N 6  
A1CKV C05 C07 SING N N 7  
A1CKV C07 S08 SING Y N 8  
A1CKV S08 C09 SING Y N 9  
A1CKV C09 C10 DOUB Y N 10 
A1CKV C10 C11 SING Y N 11 
A1CKV C11 C07 DOUB Y N 12 
A1CKV C09 C12 SING N N 13 
A1CKV C12 C13 DOUB N E 14 
A1CKV C13 C14 SING N N 15 
A1CKV C02 N17 SING N N 16 
A1CKV N17 C18 SING N N 17 
A1CKV N17 C19 SING N N 18 
A1CKV C12 C20 SING N N 19 
A1CKV C21 C18 SING N N 20 
A1CKV C21 C19 SING N N 21 
A1CKV C10 H26 SING N N 22 
A1CKV C11 H27 SING N N 23 
A1CKV C13 H28 SING N N 24 
A1CKV C14 H1  SING N N 25 
A1CKV C18 H30 SING N N 26 
A1CKV C18 H29 SING N N 27 
A1CKV C19 H31 SING N N 28 
A1CKV C19 H32 SING N N 29 
A1CKV C20 H34 SING N N 30 
A1CKV C20 H35 SING N N 31 
A1CKV C20 H33 SING N N 32 
A1CKV C01 H22 SING N N 33 
A1CKV C03 H23 SING N N 34 
A1CKV C04 H24 SING N N 35 
A1CKV C06 H25 SING N N 36 
A1CKV C21 H36 SING N N 37 
A1CKV C21 H37 SING N N 38 
A1CKV C14 O1  DOUB N N 39 
# 
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 
A1CKV SMILES           ACDLabs              14.52   "C/C(=C\C=O)c1ccc(s1)c1ccc(cc1)N1CCC1"                                                                          
A1CKV InChI            InChI                1.06    "InChI=1S/C17H17NOS/c1-13(9-12-19)16-7-8-17(20-16)14-3-5-15(6-4-14)18-10-2-11-18/h3-9,12H,2,10-11H2,1H3/b13-9+" 
A1CKV InChIKey         InChI                1.06    LCFKQKBRSZNNCT-UKTHLTGXSA-N                                                                                     
A1CKV SMILES_CANONICAL CACTVS               3.385   "C\C(=C/C=O)c1sc(cc1)c2ccc(cc2)N3CCC3"                                                                          
A1CKV SMILES           CACTVS               3.385   "CC(=CC=O)c1sc(cc1)c2ccc(cc2)N3CCC3"                                                                            
A1CKV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C/C(=C\C=O)/c1ccc(s1)c2ccc(cc2)N3CCC3"                                                                         
A1CKV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CC=O)c1ccc(s1)c2ccc(cc2)N3CCC3"                                                                            
# 
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 
A1CKV "SYSTEMATIC NAME" ACDLabs              14.52   "(2E)-3-{5-[4-(azetidin-1-yl)phenyl]thiophen-2-yl}but-2-enal"   
A1CKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E})-3-[5-[4-(azetidin-1-yl)phenyl]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 
A1CKV "Create component"         2025-07-28 RCSB 
A1CKV "Modify leaving atom flag" 2025-07-28 RCSB 
A1CKV "Modify PCM"               2025-07-28 RCSB 
A1CKV "Initial release"          2025-10-01 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CKV 
_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      ? 
# 
