data_A1CKY
# 
_chem_comp.id                                    A1CKY 
_chem_comp.name                                  "(2Z)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}-4,4,4-trifluorobut-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 F3 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                        325.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CKY 
_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        9PSZ 
_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 
A1CKY C14 C1  C 0 1 N N N N N N 2.027  15.497 15.674 3.542  2.317  0.789  C14 A1CKY 1  
A1CKY C19 C2  C 0 1 N N N N N N 9.893  20.886 9.024  -7.022 0.683  -0.585 C19 A1CKY 2  
A1CKY C20 C3  C 0 1 N N N N N N 11.578 19.517 10.281 -6.690 -1.205 1.079  C20 A1CKY 3  
A1CKY C01 C4  C 0 1 Y N N N N N 9.527  18.484 11.894 -4.217 0.820  -0.884 C01 A1CKY 4  
A1CKY C02 C5  C 0 1 Y N N N N N 9.165  19.340 10.874 -4.747 -0.060 0.054  C02 A1CKY 5  
A1CKY C03 C6  C 0 1 Y N N N N N 7.831  19.635 10.656 -3.902 -0.808 0.867  C03 A1CKY 6  
A1CKY C04 C7  C 0 1 Y N N N N N 6.867  19.063 11.467 -2.536 -0.680 0.746  C04 A1CKY 7  
A1CKY C05 C8  C 0 1 Y N N N N N 7.233  18.207 12.496 -2.000 0.203  -0.196 C05 A1CKY 8  
A1CKY C06 C9  C 0 1 Y N N N N N 8.564  17.913 12.702 -2.852 0.949  -1.014 C06 A1CKY 9  
A1CKY C07 C10 C 0 1 Y N N N N N 6.246  17.636 13.280 -0.537 0.343  -0.329 C07 A1CKY 10 
A1CKY C09 C11 C 0 1 Y N N N N N 4.914  16.300 14.951 1.972  0.270  -0.220 C09 A1CKY 11 
A1CKY C10 C12 C 0 1 Y N N N N N 4.004  17.070 14.119 1.460  1.139  -1.153 C10 A1CKY 12 
A1CKY C11 C13 C 0 1 Y N N N N N 4.846  17.907 13.062 0.097  1.177  -1.209 C11 A1CKY 13 
A1CKY C12 C14 C 0 1 N N N N N N 4.512  15.347 16.091 3.342  0.056  0.025  C12 A1CKY 14 
A1CKY C13 C15 C 0 1 N N N N N N 3.266  15.009 16.405 4.113  1.067  0.522  C13 A1CKY 15 
A1CKY C17 C16 C 0 1 N N N N N N 5.615  14.690 16.915 3.958  -1.289 -0.262 C17 A1CKY 16 
A1CKY F21 F1  F 0 1 N N N N N N 6.160  13.694 16.170 5.319  -1.257 0.059  F21 A1CKY 17 
A1CKY F22 F2  F 0 1 N N N N N N 6.589  15.596 17.189 3.320  -2.268 0.508  F22 A1CKY 18 
A1CKY F23 F3  F 0 1 N N N N N N 5.118  14.170 18.073 3.806  -1.592 -1.620 F23 A1CKY 19 
A1CKY N18 N1  N 0 1 N N N N N N 10.206 19.916 10.053 -6.129 -0.192 0.181  N18 A1CKY 20 
A1CKY S08 S1  S 0 1 Y N N N N N 6.366  16.615 14.456 0.654  -0.531 0.625  S08 A1CKY 21 
A1CKY H1  H1  H 0 1 N N N N N N 2.126  16.319 14.980 2.491  2.481  0.601  H1  A1CKY 22 
A1CKY H33 H4  H 0 1 N N N N N N 10.819 21.197 8.519  -7.248 0.220  -1.545 H33 A1CKY 23 
A1CKY H32 H5  H 0 1 N N N N N N 9.209  20.434 8.290  -7.946 0.836  -0.027 H32 A1CKY 24 
A1CKY H31 H6  H 0 1 N N N N N N 9.413  21.764 9.481  -6.534 1.644  -0.750 H31 A1CKY 25 
A1CKY H35 H7  H 0 1 N N N N N N 12.236 20.046 9.576  -5.880 -1.730 1.584  H35 A1CKY 26 
A1CKY H34 H8  H 0 1 N N N N N N 11.867 19.770 11.312 -7.327 -0.721 1.819  H34 A1CKY 27 
A1CKY H36 H9  H 0 1 N N N N N N 11.674 18.432 10.129 -7.279 -1.916 0.501  H36 A1CKY 28 
A1CKY H24 H10 H 0 1 N N N N N N 10.570 18.259 12.061 -4.876 1.399  -1.513 H24 A1CKY 29 
A1CKY H25 H11 H 0 1 N N N N N N 7.545  20.306 9.860  -4.317 -1.490 1.595  H25 A1CKY 30 
A1CKY H26 H12 H 0 1 N N N N N N 5.823  19.284 11.298 -1.880 -1.261 1.377  H26 A1CKY 31 
A1CKY H27 H13 H 0 1 N N N N N N 8.853  17.238 13.494 -2.441 1.632  -1.743 H27 A1CKY 32 
A1CKY H28 H14 H 0 1 N N N N N N 2.927  17.073 14.205 2.087  1.744  -1.792 H28 A1CKY 33 
A1CKY H29 H15 H 0 1 N N N N N N 4.439  18.566 12.309 -0.440 1.816  -1.894 H29 A1CKY 34 
A1CKY H30 H16 H 0 1 N N N N N N 3.124  14.339 17.240 5.164  0.903  0.710  H30 A1CKY 35 
A1CKY O1  O1  O 0 1 N Y N N N N 0.708  14.903 15.869 4.227  3.216  1.236  O1  A1CKY 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 
A1CKY C01 C02 DOUB Y N 1  
A1CKY C02 C03 SING Y N 2  
A1CKY C03 C04 DOUB Y N 3  
A1CKY C04 C05 SING Y N 4  
A1CKY C05 C06 DOUB Y N 5  
A1CKY C06 C01 SING Y N 6  
A1CKY C05 C07 SING N N 7  
A1CKY C07 S08 SING Y N 8  
A1CKY S08 C09 SING Y N 9  
A1CKY C09 C10 DOUB Y N 10 
A1CKY C10 C11 SING Y N 11 
A1CKY C11 C07 DOUB Y N 12 
A1CKY C09 C12 SING N N 13 
A1CKY C12 C13 DOUB N Z 14 
A1CKY C13 C14 SING N N 15 
A1CKY C12 C17 SING N N 16 
A1CKY C02 N18 SING N N 17 
A1CKY N18 C19 SING N N 18 
A1CKY N18 C20 SING N N 19 
A1CKY C17 F21 SING N N 20 
A1CKY C17 F22 SING N N 21 
A1CKY C17 F23 SING N N 22 
A1CKY C14 H1  SING N N 23 
A1CKY C19 H33 SING N N 24 
A1CKY C19 H32 SING N N 25 
A1CKY C19 H31 SING N N 26 
A1CKY C20 H35 SING N N 27 
A1CKY C20 H34 SING N N 28 
A1CKY C20 H36 SING N N 29 
A1CKY C01 H24 SING N N 30 
A1CKY C03 H25 SING N N 31 
A1CKY C04 H26 SING N N 32 
A1CKY C06 H27 SING N N 33 
A1CKY C10 H28 SING N N 34 
A1CKY C11 H29 SING N N 35 
A1CKY C13 H30 SING N N 36 
A1CKY C14 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 
A1CKY SMILES           ACDLabs              14.52   "FC(F)(F)C(=C\C=O)\c1ccc(s1)c1ccc(cc1)N(C)C"                                                               
A1CKY InChI            InChI                1.06    "InChI=1S/C16H14F3NOS/c1-20(2)12-5-3-11(4-6-12)14-7-8-15(22-14)13(9-10-21)16(17,18)19/h3-10H,1-2H3/b13-9+" 
A1CKY InChIKey         InChI                1.06    IBZXIFQCUQYGAW-UKTHLTGXSA-N                                                                                
A1CKY SMILES_CANONICAL CACTVS               3.385   "CN(C)c1ccc(cc1)c2sc(cc2)\C(=C/C=O)C(F)(F)F"                                                               
A1CKY SMILES           CACTVS               3.385   "CN(C)c1ccc(cc1)c2sc(cc2)C(=CC=O)C(F)(F)F"                                                                 
A1CKY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)c1ccc(cc1)c2ccc(s2)/C(=C\C=O)/C(F)(F)F"                                                              
A1CKY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)c1ccc(cc1)c2ccc(s2)C(=CC=O)C(F)(F)F"                                                                 
# 
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 
A1CKY "SYSTEMATIC NAME" ACDLabs              14.52   "(2Z)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}-4,4,4-trifluorobut-2-enal"         
A1CKY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{Z})-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-4,4,4-tris(fluoranyl)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 
A1CKY "Create component" 2025-07-28 RCSB 
A1CKY "Modify PCM"       2025-07-28 RCSB 
A1CKY "Initial release"  2025-10-01 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CKY 
_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      ? 
# 
