data_A1CKX
# 
_chem_comp.id                                    A1CKX 
_chem_comp.name                                  "(2E)-3-(5-phenylthiophen-2-yl)but-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 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                        228.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CKX 
_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        9PSY 
_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 
A1CKX C13 C1  C 0 1 N N N N N N -3.921 -17.681 -17.018 -3.666 -0.319 0.493  C13 A1CKX 1  
A1CKX C17 C2  C 0 1 N N N N N N -1.826 -17.732 -15.733 -3.287 1.156  -1.474 C17 A1CKX 2  
A1CKX C12 C3  C 0 1 N N N N N N -2.650 -17.327 -16.946 -2.791 0.210  -0.411 C12 A1CKX 3  
A1CKX C14 C4  C 0 1 N N N N N N -4.550 -18.539 -15.918 -5.024 0.018  0.433  C14 A1CKX 4  
A1CKX C01 C5  C 0 1 Y N N N N N 3.132  -14.409 -20.186 4.746  -1.055 0.044  C01 A1CKX 5  
A1CKX C02 C6  C 0 1 Y N N N N N 3.008  -13.687 -21.359 5.263  0.190  0.359  C02 A1CKX 6  
A1CKX C03 C7  C 0 1 Y N N N N N 1.757  -13.507 -21.935 4.422  1.278  0.509  C03 A1CKX 7  
A1CKX C04 C8  C 0 1 Y N N N N N 0.631  -14.052 -21.330 3.060  1.129  0.347  C04 A1CKX 8  
A1CKX C05 C9  C 0 1 Y N N N N N 0.755  -14.759 -20.142 2.531  -0.124 0.029  C05 A1CKX 9  
A1CKX C06 C10 C 0 1 Y N N N N N 2.008  -14.953 -19.580 3.387  -1.217 -0.127 C06 A1CKX 10 
A1CKX C07 C11 C 0 1 Y N N N N N -0.372 -15.332 -19.569 1.075  -0.292 -0.146 C07 A1CKX 11 
A1CKX C09 C12 C 0 1 Y N N N N N -1.995 -16.547 -18.091 -1.424 -0.129 -0.350 C09 A1CKX 12 
A1CKX C10 C13 C 0 1 Y N N N N N -2.685 -16.158 -19.312 -0.909 -1.384 -0.564 C10 A1CKX 13 
A1CKX C11 C14 C 0 1 Y N N N N N -1.653 -15.388 -20.249 0.449  -1.469 -0.451 C11 A1CKX 14 
A1CKX S08 S1  S 0 1 Y N N N N N -0.504 -16.069 -18.190 -0.117 0.991  0.013  S08 A1CKX 15 
A1CKX O15 O1  O 0 1 N Y N N N N -5.690 -18.995 -16.112 -5.804 -0.458 1.235  O15 A1CKX 16 
A1CKX H25 H1  H 0 1 N N N N N N -4.520 -17.363 -17.859 -3.311 -1.000 1.252  H25 A1CKX 17 
A1CKX H26 H2  H 0 1 N N N N N N -2.463 -18.280 -15.023 -3.237 2.180  -1.101 H26 A1CKX 18 
A1CKX H28 H3  H 0 1 N N N N N N -0.995 -18.377 -16.053 -2.663 1.063  -2.363 H28 A1CKX 19 
A1CKX H27 H4  H 0 1 N N N N N N -1.424 -16.831 -15.246 -4.318 0.911  -1.726 H27 A1CKX 20 
A1CKX H16 H5  H 0 1 N N N N N N -4.019 -18.742 -15.000 -5.378 0.699  -0.326 H16 A1CKX 21 
A1CKX H18 H6  H 0 1 N N N N N N 4.106  -14.550 -19.740 5.408  -1.900 -0.072 H18 A1CKX 22 
A1CKX H19 H7  H 0 1 N N N N N N 3.884  -13.263 -21.827 6.329  0.312  0.487  H19 A1CKX 23 
A1CKX H20 H8  H 0 1 N N N N N N 1.660  -12.944 -22.852 4.832  2.246  0.755  H20 A1CKX 24 
A1CKX H21 H9  H 0 1 N N N N N N -0.341 -13.925 -21.784 2.405  1.979  0.465  H21 A1CKX 25 
A1CKX H22 H10 H 0 1 N N N N N N 2.109  -15.527 -18.671 2.985  -2.189 -0.373 H22 A1CKX 26 
A1CKX H23 H11 H 0 1 N N N N N N -3.721 -16.358 -19.543 -1.528 -2.236 -0.802 H23 A1CKX 27 
A1CKX H24 H12 H 0 1 N N N N N N -1.869 -14.977 -21.224 0.988  -2.394 -0.592 H24 A1CKX 28 
# 
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 
A1CKX C01 C02 DOUB Y N 1  
A1CKX C02 C03 SING Y N 2  
A1CKX C03 C04 DOUB Y N 3  
A1CKX C04 C05 SING Y N 4  
A1CKX C05 C06 DOUB Y N 5  
A1CKX C06 C01 SING Y N 6  
A1CKX C05 C07 SING N N 7  
A1CKX C07 S08 SING Y N 8  
A1CKX S08 C09 SING Y N 9  
A1CKX C09 C10 DOUB Y N 10 
A1CKX C10 C11 SING Y N 11 
A1CKX C11 C07 DOUB Y N 12 
A1CKX C09 C12 SING N N 13 
A1CKX C12 C13 DOUB N E 14 
A1CKX C13 C14 SING N N 15 
A1CKX C14 O15 DOUB N N 16 
A1CKX C12 C17 SING N N 17 
A1CKX C13 H25 SING N N 18 
A1CKX C17 H26 SING N N 19 
A1CKX C17 H28 SING N N 20 
A1CKX C17 H27 SING N N 21 
A1CKX C14 H16 SING N N 22 
A1CKX C01 H18 SING N N 23 
A1CKX C02 H19 SING N N 24 
A1CKX C03 H20 SING N N 25 
A1CKX C04 H21 SING N N 26 
A1CKX C06 H22 SING N N 27 
A1CKX C10 H23 SING N N 28 
A1CKX C11 H24 SING N N 29 
# 
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 
A1CKX SMILES           ACDLabs              14.52   "C/C(=C\C=O)c1ccc(s1)c1ccccc1"                                                      
A1CKX InChI            InChI                1.06    "InChI=1S/C14H12OS/c1-11(9-10-15)13-7-8-14(16-13)12-5-3-2-4-6-12/h2-10H,1H3/b11-9+" 
A1CKX InChIKey         InChI                1.06    KANGHGOOGHOANR-PKNBQFBNSA-N                                                         
A1CKX SMILES_CANONICAL CACTVS               3.385   "C\C(=C/C=O)c1sc(cc1)c2ccccc2"                                                      
A1CKX SMILES           CACTVS               3.385   "CC(=CC=O)c1sc(cc1)c2ccccc2"                                                        
A1CKX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C/C(=C\C=O)/c1ccc(s1)c2ccccc2"                                                     
A1CKX SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CC=O)c1ccc(s1)c2ccccc2"                                                        
# 
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 
A1CKX "SYSTEMATIC NAME" ACDLabs              14.52   "(2E)-3-(5-phenylthiophen-2-yl)but-2-enal"   
A1CKX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E})-3-(5-phenylthiophen-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 
A1CKX "Create component" 2025-07-28 RCSB 
A1CKX "Modify PCM"       2025-07-28 RCSB 
A1CKX "Initial release"  2025-10-01 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CKX 
_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      ? 
# 
