data_UHQ
# 
_chem_comp.id                                    UHQ 
_chem_comp.name                                  "4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-02-23 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        296.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UHQ 
_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        7NM3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
UHQ C10 C1  C 0 1 Y N N N N N -24.049 -22.251 -1.919 -2.497 -0.362 -1.036 C10 UHQ 1  
UHQ C13 C2  C 0 1 Y N N N N N -21.623 -20.892 -2.059 -3.584 0.421  1.396  C13 UHQ 2  
UHQ C15 C3  C 0 1 N N N N N N -21.571 -21.033 -4.536 -5.607 1.301  0.243  C15 UHQ 3  
UHQ C20 C4  C 0 1 N N N N N N -26.332 -16.166 3.338  5.554  1.803  0.658  C20 UHQ 4  
UHQ C01 C5  C 0 1 N N N N N N -27.773 -18.062 3.478  5.427  -0.424 -0.285 C01 UHQ 5  
UHQ C03 C6  C 0 1 N N N N N N -26.073 -17.967 1.776  3.472  1.006  -0.289 C03 UHQ 6  
UHQ C04 C7  C 0 1 N N N N N N -25.012 -18.485 2.627  2.868  0.218  -1.453 C04 UHQ 7  
UHQ C05 C8  C 0 1 N N N N N N -24.120 -19.525 1.961  1.340  0.298  -1.379 C05 UHQ 8  
UHQ C09 C9  C 0 1 Y N N N N N -23.403 -21.818 -0.763 -1.807 -0.582 0.143  C09 UHQ 9  
UHQ C11 C10 C 0 1 Y N N N N N -23.465 -22.012 -3.155 -3.733 0.249  -1.012 C11 UHQ 10 
UHQ C12 C11 C 0 1 Y N N N N N -22.254 -21.326 -3.211 -4.288 0.647  0.209  C12 UHQ 11 
UHQ C14 C12 C 0 1 Y N N N N N -22.202 -21.137 -0.833 -2.352 -0.196 1.355  C14 UHQ 12 
UHQ C18 C13 C 0 1 N N N N N N -25.903 -20.035 0.329  1.493  0.472  1.138  C18 UHQ 13 
UHQ C19 C14 C 0 1 N N N N N N -26.781 -18.958 0.970  3.020  0.390  1.037  C19 UHQ 14 
UHQ N02 N1  N 0 1 N N N N N N -27.022 -17.198 2.582  4.938  0.959  -0.375 N02 UHQ 15 
UHQ N06 N2  N 0 1 N N N N N N -24.907 -20.651 1.303  0.905  -0.158 -0.052 N06 UHQ 16 
UHQ O08 O1  O 0 1 N N N N N N -24.938 -23.275 0.992  -0.027 -1.936 1.383  O08 UHQ 17 
UHQ O17 O2  O 0 1 N N N N N N -23.036 -22.384 1.862  -0.179 -2.108 -1.105 O17 UHQ 18 
UHQ S07 S1  S 0 1 N N N N N N -24.091 -22.085 0.893  -0.226 -1.358 0.100  S07 UHQ 19 
UHQ H1  H1  H 0 1 N N N N N N -24.995 -22.768 -1.854 -2.066 -0.666 -1.978 H1  UHQ 20 
UHQ H2  H2  H 0 1 N N N N N N -20.683 -20.365 -2.120 -4.008 0.722  2.342  H2  UHQ 21 
UHQ H3  H3  H 0 1 N N N N N N -20.886 -20.206 -4.647 -6.033 1.607  1.188  H3  UHQ 22 
UHQ H6  H6  H 0 1 N N N N N N -27.061 -15.600 3.936  5.250  1.451  1.643  H6  UHQ 23 
UHQ H7  H7  H 0 1 N N N N N N -25.593 -16.633 4.006  6.639  1.750  0.571  H7  UHQ 24 
UHQ H8  H8  H 0 1 N N N N N N -25.819 -15.484 2.644  5.229  2.835  0.524  H8  UHQ 25 
UHQ H9  H9  H 0 1 N N N N N N -28.476 -17.456 4.069  5.009  -1.010 -1.103 H9  UHQ 26 
UHQ H10 H10 H 0 1 N N N N N N -28.333 -18.803 2.889  6.515  -0.430 -0.351 H10 UHQ 27 
UHQ H11 H11 H 0 1 N N N N N N -27.078 -18.581 4.155  5.118  -0.856 0.667  H11 UHQ 28 
UHQ H12 H12 H 0 1 N N N N N N -25.605 -17.261 1.075  3.139  2.043  -0.340 H12 UHQ 29 
UHQ H13 H13 H 0 1 N N N N N N -24.380 -17.641 2.941  3.209  0.642  -2.397 H13 UHQ 30 
UHQ H14 H14 H 0 1 N N N N N N -25.475 -18.946 3.512  3.181  -0.824 -1.388 H14 UHQ 31 
UHQ H15 H15 H 0 1 N N N N N N -23.458 -19.960 2.725  1.020  1.328  -1.535 H15 UHQ 32 
UHQ H16 H16 H 0 1 N N N N N N -23.513 -19.025 1.191  0.903  -0.340 -2.148 H16 UHQ 33 
UHQ H17 H17 H 0 1 N N N N N N -23.943 -22.353 -4.061 -4.271 0.421  -1.933 H17 UHQ 34 
UHQ H18 H18 H 0 1 N N N N N N -21.719 -20.798 0.071  -1.807 -0.371 2.271  H18 UHQ 35 
UHQ H19 H19 H 0 1 N N N N N N -26.554 -20.833 -0.058 1.158  -0.053 2.033  H19 UHQ 36 
UHQ H20 H20 H 0 1 N N N N N N -25.344 -19.582 -0.503 1.186  1.517  1.188  H20 UHQ 37 
UHQ H21 H21 H 0 1 N N N N N N -27.307 -18.426 0.164  3.331  -0.654 1.078  H21 UHQ 38 
UHQ H22 H22 H 0 1 N N N N N N -27.515 -19.460 1.618  3.469  0.938  1.865  H22 UHQ 39 
UHQ O1  O3  O 0 1 N Y N N N N -21.876 -21.900 -5.627 -6.214 1.495  -0.788 O1  UHQ 40 
# 
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 
UHQ C15 C12 SING N N 1  
UHQ C12 C11 DOUB Y N 2  
UHQ C12 C13 SING Y N 3  
UHQ C11 C10 SING Y N 4  
UHQ C13 C14 DOUB Y N 5  
UHQ C10 C09 DOUB Y N 6  
UHQ C14 C09 SING Y N 7  
UHQ C09 S07 SING N N 8  
UHQ C18 C19 SING N N 9  
UHQ C18 N06 SING N N 10 
UHQ S07 O08 DOUB N N 11 
UHQ S07 N06 SING N N 12 
UHQ S07 O17 DOUB N N 13 
UHQ C19 C03 SING N N 14 
UHQ N06 C05 SING N N 15 
UHQ C03 N02 SING N N 16 
UHQ C03 C04 SING N N 17 
UHQ C05 C04 SING N N 18 
UHQ N02 C20 SING N N 19 
UHQ N02 C01 SING N N 20 
UHQ C10 H1  SING N N 21 
UHQ C13 H2  SING N N 22 
UHQ C15 H3  SING N N 23 
UHQ C20 H6  SING N N 24 
UHQ C20 H7  SING N N 25 
UHQ C20 H8  SING N N 26 
UHQ C01 H9  SING N N 27 
UHQ C01 H10 SING N N 28 
UHQ C01 H11 SING N N 29 
UHQ C03 H12 SING N N 30 
UHQ C04 H13 SING N N 31 
UHQ C04 H14 SING N N 32 
UHQ C05 H15 SING N N 33 
UHQ C05 H16 SING N N 34 
UHQ C11 H17 SING N N 35 
UHQ C14 H18 SING N N 36 
UHQ C18 H19 SING N N 37 
UHQ C18 H20 SING N N 38 
UHQ C19 H21 SING N N 39 
UHQ C19 H22 SING N N 40 
UHQ C15 O1  DOUB N N 41 
# 
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 
UHQ InChI            InChI                1.03  "InChI=1S/C14H20N2O3S/c1-15(2)13-7-9-16(10-8-13)20(18,19)14-5-3-12(11-17)4-6-14/h3-6,11,13H,7-10H2,1-2H3" 
UHQ InChIKey         InChI                1.03  ULLUZZQSRUXOKA-UHFFFAOYSA-N                                                                               
UHQ SMILES_CANONICAL CACTVS               3.385 "CN(C)C1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2"                                                                 
UHQ SMILES           CACTVS               3.385 "CN(C)C1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2"                                                                 
UHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O"                                                                   
UHQ SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           UHQ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UHQ "Create component" 2021-02-23 PDBE 
UHQ "Initial release"  2021-06-09 RCSB 
UHQ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UHQ 
_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               C15 
_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      ? 
# 
