data_UWH
# 
_chem_comp.id                                    UWH 
_chem_comp.name                                  "4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-23 
_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                        312.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UWH 
_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        7NZ6 
_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 
UWH C01 C1  C 0 1 N N N N N N 21.440 -21.026 4.448  4.779  2.488  -0.403 C01 UWH 1  
UWH C02 C2  C 0 1 Y N N N N N 22.480 -21.080 3.373  3.823  1.372  -0.311 C02 UWH 2  
UWH C03 C3  C 0 1 Y N N N N N 22.421 -20.005 2.458  3.496  0.828  0.935  C03 UWH 3  
UWH C04 C4  C 0 1 Y N N N N N 23.325 -19.951 1.425  2.600  -0.217 1.013  C04 UWH 4  
UWH C05 C5  C 0 1 Y N N N N N 24.266 -20.967 1.315  2.026  -0.728 -0.138 C05 UWH 5  
UWH C09 C6  C 0 1 N N N N N N 23.798 -20.331 -2.274 -1.450 -1.094 -1.038 C09 UWH 6  
UWH C10 C7  C 0 1 N N N N N N 23.409 -20.794 -3.692 -1.937 0.354  -0.923 C10 UWH 7  
UWH C12 C8  C 0 1 N N N N N N 23.301 -22.621 -5.027 -3.240 1.864  0.451  C12 UWH 8  
UWH C13 C9  C 0 1 N N N N N N 21.892 -22.267 -5.595 -4.522 1.869  -0.385 C13 UWH 9  
UWH C15 C10 C 0 1 N N N N N N 21.259 -20.590 -7.158 -6.702 0.885  -0.527 C15 UWH 10 
UWH C16 C11 C 0 1 N N N N N N 22.960 -22.867 -2.773 -1.679 0.331  1.489  C16 UWH 11 
UWH C17 C12 C 0 1 N N N N N N 23.758 -22.616 -1.469 -1.181 -1.118 1.472  C17 UWH 12 
UWH C19 C13 C 0 1 Y N N N N N 24.328 -22.059 2.207  2.345  -0.195 -1.375 C19 UWH 13 
UWH C20 C14 C 0 1 Y N N N N N 23.410 -22.106 3.262  3.234  0.854  -1.469 C20 UWH 14 
UWH N08 N1  N 0 1 N N N N N N 24.490 -21.344 -1.472 -0.627 -1.406 0.140  N08 UWH 15 
UWH N11 N2  N 0 1 N N N N N N 23.514 -22.165 -3.825 -2.609 0.540  0.371  N11 UWH 16 
UWH O07 O1  O 0 1 N N N N N N 26.616 -21.638 0.018  0.900  -2.712 -1.293 O07 UWH 17 
UWH O14 O2  O 0 1 N N N N N N 21.821 -21.904 -6.980 -5.464 0.956  0.182  O14 UWH 18 
UWH O18 O3  O 0 1 N N N N N N 25.873 -19.435 -0.264 1.166  -2.735 1.192  O18 UWH 19 
UWH S06 S1  S 0 1 N N N N N N 25.421 -20.815 -0.139 0.883  -2.065 -0.028 S06 UWH 20 
UWH H1  H1  H 0 1 N N N N N N 20.530 -20.445 4.423  5.029  2.906  -1.367 H1  UWH 21 
UWH H4  H4  H 0 1 N N N N N N 21.673 -19.234 2.570  3.944  1.225  1.834  H4  UWH 22 
UWH H5  H5  H 0 1 N N N N N N 23.305 -19.138 0.715  2.346  -0.638 1.974  H5  UWH 23 
UWH H6  H6  H 0 1 N N N N N N 24.459 -19.457 -2.367 -2.307 -1.767 -1.075 H6  UWH 24 
UWH H7  H7  H 0 1 N N N N N N 22.879 -20.041 -1.743 -0.854 -1.212 -1.943 H7  UWH 25 
UWH H8  H8  H 0 1 N N N N N N 24.077 -20.312 -4.421 -1.085 1.031  -0.990 H8  UWH 26 
UWH H9  H9  H 0 1 N N N N N N 22.370 -20.494 -3.893 -2.637 0.568  -1.730 H9  UWH 27 
UWH H10 H10 H 0 1 N N N N N N 23.401 -23.716 -5.005 -2.553 2.618  0.067  H10 UWH 28 
UWH H11 H11 H 0 1 N N N N N N 24.062 -22.197 -5.699 -3.483 2.088  1.490  H11 UWH 29 
UWH H12 H12 H 0 1 N N N N N N 21.501 -21.421 -5.010 -4.947 2.873  -0.391 H12 UWH 30 
UWH H13 H13 H 0 1 N N N N N N 21.245 -23.144 -5.448 -4.291 1.566  -1.406 H13 UWH 31 
UWH H14 H14 H 0 1 N N N N N N 21.221 -20.349 -8.231 -7.362 0.170  -0.034 H14 UWH 32 
UWH H15 H15 H 0 1 N N N N N N 20.241 -20.567 -6.741 -7.173 1.868  -0.537 H15 UWH 33 
UWH H16 H16 H 0 1 N N N N N N 21.885 -19.850 -6.638 -6.516 0.561  -1.551 H16 UWH 34 
UWH H17 H17 H 0 1 N N N N N N 21.920 -22.540 -2.629 -2.191 0.529  2.430  H17 UWH 35 
UWH H18 H18 H 0 1 N N N N N N 22.978 -23.942 -3.006 -0.830 1.008  1.388  H18 UWH 36 
UWH H19 H19 H 0 1 N N N N N N 23.054 -22.611 -0.624 -0.406 -1.248 2.227  H19 UWH 37 
UWH H20 H20 H 0 1 N N N N N N 24.481 -23.435 -1.339 -2.012 -1.792 1.680  H20 UWH 38 
UWH H21 H21 H 0 1 N N N N N N 25.065 -22.838 2.079  1.892  -0.600 -2.269 H21 UWH 39 
UWH H22 H22 H 0 1 N N N N N N 23.424 -22.920 3.972  3.482  1.269  -2.435 H22 UWH 40 
UWH O1  O4  O 0 1 N Y N N N N 21.862 -21.874 5.508  5.280  2.941  0.603  O1  UWH 41 
# 
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 
UWH C15 O14 SING N N 1  
UWH O14 C13 SING N N 2  
UWH C13 C12 SING N N 3  
UWH C12 N11 SING N N 4  
UWH N11 C10 SING N N 5  
UWH N11 C16 SING N N 6  
UWH C10 C09 SING N N 7  
UWH C16 C17 SING N N 8  
UWH C09 N08 SING N N 9  
UWH N08 C17 SING N N 10 
UWH N08 S06 SING N N 11 
UWH O18 S06 DOUB N N 12 
UWH S06 O07 DOUB N N 13 
UWH S06 C05 SING N N 14 
UWH C05 C04 DOUB Y N 15 
UWH C05 C19 SING Y N 16 
UWH C04 C03 SING Y N 17 
UWH C19 C20 DOUB Y N 18 
UWH C03 C02 DOUB Y N 19 
UWH C20 C02 SING Y N 20 
UWH C02 C01 SING N N 21 
UWH C01 H1  SING N N 22 
UWH C03 H4  SING N N 23 
UWH C04 H5  SING N N 24 
UWH C09 H6  SING N N 25 
UWH C09 H7  SING N N 26 
UWH C10 H8  SING N N 27 
UWH C10 H9  SING N N 28 
UWH C12 H10 SING N N 29 
UWH C12 H11 SING N N 30 
UWH C13 H12 SING N N 31 
UWH C13 H13 SING N N 32 
UWH C15 H14 SING N N 33 
UWH C15 H15 SING N N 34 
UWH C15 H16 SING N N 35 
UWH C16 H17 SING N N 36 
UWH C16 H18 SING N N 37 
UWH C17 H19 SING N N 38 
UWH C17 H20 SING N N 39 
UWH C19 H21 SING N N 40 
UWH C20 H22 SING N N 41 
UWH C01 O1  DOUB N N 42 
# 
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 
UWH InChI            InChI                1.03  "InChI=1S/C14H20N2O4S/c1-20-11-10-15-6-8-16(9-7-15)21(18,19)14-4-2-13(12-17)3-5-14/h2-5,12H,6-11H2,1H3" 
UWH InChIKey         InChI                1.03  BLJXFQSWMIPUOV-UHFFFAOYSA-N                                                                             
UWH SMILES_CANONICAL CACTVS               3.385 "COCCN1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2"                                                                
UWH SMILES           CACTVS               3.385 "COCCN1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2"                                                                
UWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O"                                                                  
UWH SMILES           "OpenEye OEToolkits" 2.0.7 "COCCN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C=O"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           UWH 
_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-(2-methoxyethyl)piperazin-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 
UWH "Create component" 2021-03-23 PDBE 
UWH "Initial release"  2021-06-09 RCSB 
UWH "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            UWH 
_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               C01 
_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      ? 
# 
