data_A1CK1
# 
_chem_comp.id                                    A1CK1 
_chem_comp.name                                  "(2E)-3-[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]but-2-enal" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N O" 
_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                    2025-10-24 
_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                        265.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CK1 
_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        9PT3 
_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 
A1CK1 C10 C1  C 0 1 Y N N N N N -1.585 16.949 9.128  2.089  0.957  -0.572 C10 A1CK1 1  
A1CK1 C11 C2  C 0 1 Y N N N N N -2.060 16.572 7.902  2.753  -0.239 -0.267 C11 A1CK1 2  
A1CK1 C12 C3  C 0 1 Y N N N N N -3.361 16.925 7.607  2.017  -1.370 0.109  C12 A1CK1 3  
A1CK1 C13 C4  C 0 1 Y N N N N N -4.750 20.330 12.344 -3.590 -1.108 0.386  C13 A1CK1 4  
A1CK1 C14 C5  C 0 1 Y N N N N N -6.086 20.088 12.390 -4.247 0.080  0.082  C14 A1CK1 5  
A1CK1 C15 C6  C 0 1 Y N N N N N -6.630 19.145 11.549 -3.519 1.204  -0.291 C15 A1CK1 6  
A1CK1 C16 C7  C 0 1 Y N N N N N -5.824 18.485 10.647 -2.144 1.144  -0.360 C16 A1CK1 7  
A1CK1 C17 C8  C 0 1 Y N N N N N -4.470 18.719 10.588 -1.482 -0.046 -0.055 C17 A1CK1 8  
A1CK1 C18 C9  C 0 1 Y N N N N N -3.944 19.646 11.460 -2.215 -1.171 0.324  C18 A1CK1 9  
A1CK1 C01 C10 C 0 1 N N N N N N -1.232 15.759 6.913  4.218  -0.306 -0.341 C01 A1CK1 10 
A1CK1 C02 C11 C 0 1 N N N N N N 0.044  15.498 7.125  4.974  0.435  0.506  C02 A1CK1 11 
A1CK1 C03 C12 C 0 1 N N N N N N 0.989  14.627 6.309  6.379  0.371  0.435  C03 A1CK1 12 
A1CK1 C06 C13 C 0 1 N N N N N N -1.980 15.235 5.698  4.881  -1.199 -1.357 C06 A1CK1 13 
A1CK1 C07 C14 C 0 1 Y N N N N N -4.133 17.649 8.495  0.655  -1.306 0.176  C07 A1CK1 14 
A1CK1 C08 C15 C 0 1 Y N N N N N -3.655 18.027 9.702  -0.004 -0.113 -0.129 C08 A1CK1 15 
A1CK1 C09 C16 C 0 1 Y N N N N N -2.365 17.671 10.011 0.727  1.018  -0.498 C09 A1CK1 16 
A1CK1 C20 C17 C 0 1 N N N N N N -8.310 20.626 13.394 -6.414 -1.070 0.420  C20 A1CK1 17 
A1CK1 C21 C18 C 0 1 N N N N N N -6.336 21.814 14.142 -6.324 1.423  -0.046 C21 A1CK1 18 
A1CK1 N19 N1  N 0 1 N N N N N N -6.901 20.820 13.308 -5.638 0.143  0.151  N19 A1CK1 19 
A1CK1 H28 H1  H 0 1 N N N N N N -0.579 16.677 9.412  2.655  1.830  -0.861 H28 A1CK1 20 
A1CK1 H29 H2  H 0 1 N N N N N N -3.786 16.628 6.659  2.527  -2.293 0.344  H29 A1CK1 21 
A1CK1 H30 H3  H 0 1 N N N N N N -4.316 21.065 13.006 -4.158 -1.980 0.675  H30 A1CK1 22 
A1CK1 H31 H4  H 0 1 N N N N N N -7.686 18.923 11.596 -4.031 2.125  -0.527 H31 A1CK1 23 
A1CK1 H32 H5  H 0 1 N N N N N N -6.266 17.768 9.971  -1.579 2.018  -0.650 H32 A1CK1 24 
A1CK1 H33 H6  H 0 1 N N N N N N -2.882 19.840 11.451 -1.706 -2.094 0.560  H33 A1CK1 25 
A1CK1 H22 H7  H 0 1 N N N N N N 0.477  15.966 7.996  4.499  1.076  1.234  H22 A1CK1 26 
A1CK1 H1  H8  H 0 1 N N N N N N 0.832  14.489 5.249  6.854  -0.269 -0.294 H1  A1CK1 27 
A1CK1 H23 H11 H 0 1 N N N N N N -3.024 15.578 5.734  5.042  -0.642 -2.280 H23 A1CK1 28 
A1CK1 H25 H12 H 0 1 N N N N N N -1.501 15.612 4.782  5.839  -1.543 -0.969 H25 A1CK1 29 
A1CK1 H24 H13 H 0 1 N N N N N N -1.956 14.135 5.699  4.241  -2.058 -1.559 H24 A1CK1 30 
A1CK1 H26 H14 H 0 1 N N N N N N -5.141 17.919 8.219  0.087  -2.178 0.466  H26 A1CK1 31 
A1CK1 H27 H15 H 0 1 N N N N N N -1.951 17.962 10.965 0.215  1.940  -0.728 H27 A1CK1 32 
A1CK1 H34 H16 H 0 1 N N N N N N -8.726 21.293 14.164 -6.548 -1.185 1.495  H34 A1CK1 33 
A1CK1 H36 H17 H 0 1 N N N N N N -8.772 20.855 12.422 -7.389 -0.992 -0.062 H36 A1CK1 34 
A1CK1 H35 H18 H 0 1 N N N N N N -8.520 19.580 13.662 -5.883 -1.936 0.025  H35 A1CK1 35 
A1CK1 H39 H19 H 0 1 N N N N N N -7.123 22.257 14.770 -5.596 2.186  -0.321 H39 A1CK1 36 
A1CK1 H37 H20 H 0 1 N N N N N N -5.567 21.360 14.784 -7.062 1.321  -0.841 H37 A1CK1 37 
A1CK1 H38 H21 H 0 1 N N N N N N -5.879 22.598 13.520 -6.823 1.713  0.879  H38 A1CK1 38 
A1CK1 O1  O1  O 0 1 N Y N N N N 1.934  14.083 6.876  7.057  1.036  1.193  O1  A1CK1 39 
# 
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 
A1CK1 C01 C02 DOUB N E 1  
A1CK1 C02 C03 SING N N 2  
A1CK1 C01 C06 SING N N 3  
A1CK1 C07 C08 DOUB Y N 4  
A1CK1 C08 C09 SING Y N 5  
A1CK1 C09 C10 DOUB Y N 6  
A1CK1 C10 C11 SING Y N 7  
A1CK1 C11 C12 DOUB Y N 8  
A1CK1 C12 C07 SING Y N 9  
A1CK1 C11 C01 SING N N 10 
A1CK1 C13 C14 DOUB Y N 11 
A1CK1 C14 C15 SING Y N 12 
A1CK1 C15 C16 DOUB Y N 13 
A1CK1 C16 C17 SING Y N 14 
A1CK1 C17 C18 DOUB Y N 15 
A1CK1 C18 C13 SING Y N 16 
A1CK1 C17 C08 SING N N 17 
A1CK1 C14 N19 SING N N 18 
A1CK1 N19 C20 SING N N 19 
A1CK1 N19 C21 SING N N 20 
A1CK1 C10 H28 SING N N 21 
A1CK1 C12 H29 SING N N 22 
A1CK1 C13 H30 SING N N 23 
A1CK1 C15 H31 SING N N 24 
A1CK1 C16 H32 SING N N 25 
A1CK1 C18 H33 SING N N 26 
A1CK1 C02 H22 SING N N 27 
A1CK1 C03 H1  SING N N 28 
A1CK1 C06 H23 SING N N 29 
A1CK1 C06 H25 SING N N 30 
A1CK1 C06 H24 SING N N 31 
A1CK1 C07 H26 SING N N 32 
A1CK1 C09 H27 SING N N 33 
A1CK1 C20 H34 SING N N 34 
A1CK1 C20 H36 SING N N 35 
A1CK1 C20 H35 SING N N 36 
A1CK1 C21 H39 SING N N 37 
A1CK1 C21 H37 SING N N 38 
A1CK1 C21 H38 SING N N 39 
A1CK1 C03 O1  DOUB N N 40 
# 
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 
A1CK1 SMILES           ACDLabs              14.52   "CN(C)c1ccc(cc1)c1ccc(cc1)C(\C)=C\C=O"                                                             
A1CK1 InChI            InChI                1.06    "InChI=1S/C18H19NO/c1-14(12-13-20)15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(2)3/h4-13H,1-3H3/b14-12+" 
A1CK1 InChIKey         InChI                1.06    YOIKKFCMZQGGQZ-WYMLVPIESA-N                                                                        
A1CK1 SMILES_CANONICAL CACTVS               3.385   "CN(C)c1ccc(cc1)c2ccc(cc2)\C(C)=C\C=O"                                                             
A1CK1 SMILES           CACTVS               3.385   "CN(C)c1ccc(cc1)c2ccc(cc2)C(C)=CC=O"                                                               
A1CK1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C/C(=C\C=O)/c1ccc(cc1)c2ccc(cc2)N(C)C"                                                            
A1CK1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=CC=O)c1ccc(cc1)c2ccc(cc2)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 
A1CK1 "SYSTEMATIC NAME" ACDLabs              14.52   "(2E)-3-[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]but-2-enal" 
A1CK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E})-3-[4-[4-(dimethylamino)phenyl]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 
A1CK1 "Create component" 2025-07-28 RCSB 
A1CK1 "Modify PCM"       2025-07-28 RCSB 
A1CK1 "Initial release"  2025-10-29 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CK1 
_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      ? 
# 
