data_U0Y
# 
_chem_comp.id                                    U0Y 
_chem_comp.name                                  "1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-04-08 
_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                        246.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U0Y 
_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        5RGL 
_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_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 
U0Y N1  N1  N 0 1 N N N N N N 7.357 -3.416 21.672 -2.843 0.284  0.375  N1  U0Y 1  
U0Y C4  C1  C 0 1 Y N N N N N 5.279 -2.203 26.083 1.890  -0.648 -0.112 C4  U0Y 2  
U0Y C5  C2  C 0 1 Y N N N N N 4.248 -1.407 25.618 2.078  0.445  -0.959 C5  U0Y 3  
U0Y C6  C3  C 0 1 Y N N N N N 2.979 -1.519 26.158 3.214  1.219  -0.840 C6  U0Y 4  
U0Y C7  C4  C 0 1 N N N N N N 6.647 -2.081 25.473 0.679  -1.486 -0.238 C7  U0Y 5  
U0Y C8  C5  C 0 1 N N N N N N 7.964 -1.785 23.399 -1.746 -1.720 -0.479 C8  U0Y 6  
U0Y C10 C6  C 0 1 N N N N N N 6.219 -3.869 22.463 -1.620 1.097  0.416  C10 U0Y 7  
U0Y C13 C7  C 0 1 N N N N N N 8.665 -2.958 19.688 -4.158 2.363  0.112  C13 U0Y 8  
U0Y N   N2  N 0 1 N N N N N N 6.761 -2.177 24.135 -0.522 -0.908 -0.438 N   U0Y 9  
U0Y C   C8  C 0 1 N N N N N N 1.325 -2.534 27.751 5.404  1.764  0.241  C   U0Y 10 
U0Y O   O1  O 0 1 N N N N N N 7.614 -1.884 26.202 0.766  -2.696 -0.161 O   U0Y 11 
U0Y C1  C9  C 0 1 Y N N N N N 2.707 -2.424 27.170 4.166  0.914  0.116  C1  U0Y 12 
U0Y C11 C10 C 0 1 N N N N N N 5.699 -2.708 23.278 -0.631 0.547  -0.620 C11 U0Y 13 
U0Y C12 C11 C 0 1 N N N N N N 7.385 -3.427 20.325 -4.044 0.862  0.170  C12 U0Y 14 
U0Y C2  C12 C 0 1 Y N N N N N 3.745 -3.220 27.624 3.986  -0.168 0.959  C2  U0Y 15 
U0Y C3  C13 C 0 1 Y N N N N N 5.018 -3.118 27.089 2.855  -0.950 0.851  C3  U0Y 16 
U0Y C9  C14 C 0 1 N N N N N N 8.448 -2.912 22.511 -2.734 -1.170 0.557  C9  U0Y 17 
U0Y O1  O2  O 0 1 N N N N N N 6.429 -3.776 19.644 -5.032 0.173  0.031  O1  U0Y 18 
U0Y H5  H1  H 0 1 N N N N N N 4.435 -0.694 24.829 1.336  0.684  -1.707 H5  U0Y 19 
U0Y H6  H2  H 0 1 N N N N N N 2.186 -0.889 25.783 3.360  2.066  -1.495 H6  U0Y 20 
U0Y H8  H3  H 0 1 N N N N N N 7.734 -0.909 22.775 -2.189 -1.665 -1.473 H8  U0Y 21 
U0Y H7  H4  H 0 1 N N N N N N 8.757 -1.527 24.117 -1.505 -2.757 -0.243 H7  U0Y 22 
U0Y H12 H5  H 0 1 N N N N N N 5.426 -4.235 21.794 -1.860 2.133  0.177  H12 U0Y 23 
U0Y H11 H6  H 0 1 N N N N N N 6.536 -4.680 23.135 -1.176 1.041  1.410  H11 U0Y 24 
U0Y H17 H7  H 0 1 N N N N N N 8.565 -2.993 18.593 -3.193 2.810  0.354  H17 U0Y 25 
U0Y H15 H8  H 0 1 N N N N N N 8.875 -1.925 20.004 -4.458 2.667  -0.890 H15 U0Y 26 
U0Y H16 H9  H 0 1 N N N N N N 9.492 -3.612 20.002 -4.904 2.699  0.832  H16 U0Y 27 
U0Y H2  H10 H 0 1 N N N N N N 1.228 -1.842 28.601 5.219  2.575  0.945  H2  U0Y 28 
U0Y H   H11 H 0 1 N N N N N N 0.582 -2.276 26.982 6.231  1.151  0.600  H   U0Y 29 
U0Y H1  H12 H 0 1 N N N N N N 1.153 -3.564 28.095 5.658  2.181  -0.734 H1  U0Y 30 
U0Y H14 H13 H 0 1 N N N N N N 5.349 -1.916 22.600 -0.995 0.764  -1.624 H14 U0Y 31 
U0Y H13 H14 H 0 1 N N N N N N 4.863 -3.050 23.905 0.345  1.008  -0.475 H13 U0Y 32 
U0Y H3  H15 H 0 1 N N N N N N 3.558 -3.935 28.411 4.733  -0.401 1.704  H3  U0Y 33 
U0Y H4  H16 H 0 1 N N N N N N 5.810 -3.754 27.457 2.715  -1.795 1.510  H4  U0Y 34 
U0Y H10 H17 H 0 1 N N N N N N 9.258 -2.541 21.866 -2.370 -1.387 1.561  H10 U0Y 35 
U0Y H9  H18 H 0 1 N N N N N N 8.827 -3.731 23.141 -3.711 -1.631 0.411  H9  U0Y 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 
U0Y C1  C   SING N N 1  
U0Y C2  C1  SING Y N 2  
U0Y C3  C2  DOUB Y N 3  
U0Y C4  C3  SING Y N 4  
U0Y C4  C5  DOUB Y N 5  
U0Y C5  C6  SING Y N 6  
U0Y C6  C1  DOUB Y N 7  
U0Y C7  C4  SING N N 8  
U0Y C7  O   DOUB N N 9  
U0Y N   C7  SING N N 10 
U0Y C8  N   SING N N 11 
U0Y C9  C8  SING N N 12 
U0Y N1  C9  SING N N 13 
U0Y N1  C10 SING N N 14 
U0Y C10 C11 SING N N 15 
U0Y C11 N   SING N N 16 
U0Y C12 N1  SING N N 17 
U0Y C12 O1  DOUB N N 18 
U0Y C13 C12 SING N N 19 
U0Y C5  H5  SING N N 20 
U0Y C6  H6  SING N N 21 
U0Y C8  H8  SING N N 22 
U0Y C8  H7  SING N N 23 
U0Y C10 H12 SING N N 24 
U0Y C10 H11 SING N N 25 
U0Y C13 H17 SING N N 26 
U0Y C13 H15 SING N N 27 
U0Y C13 H16 SING N N 28 
U0Y C   H2  SING N N 29 
U0Y C   H   SING N N 30 
U0Y C   H1  SING N N 31 
U0Y C11 H14 SING N N 32 
U0Y C11 H13 SING N N 33 
U0Y C2  H3  SING N N 34 
U0Y C3  H4  SING N N 35 
U0Y C9  H10 SING N N 36 
U0Y C9  H9  SING 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 
U0Y SMILES           ACDLabs              12.01 "N2(CCN(C(c1ccc(cc1)C)=O)CC2)C(C)=O"                                                         
U0Y InChI            InChI                1.03  "InChI=1S/C14H18N2O2/c1-11-3-5-13(6-4-11)14(18)16-9-7-15(8-10-16)12(2)17/h3-6H,7-10H2,1-2H3" 
U0Y InChIKey         InChI                1.03  DRKSMECTOWRXKP-UHFFFAOYSA-N                                                                  
U0Y SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCN(CC1)C(=O)c2ccc(C)cc2"                                                           
U0Y SMILES           CACTVS               3.385 "CC(=O)N1CCN(CC1)C(=O)c2ccc(C)cc2"                                                           
U0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C"                                                           
U0Y SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)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 
U0Y "SYSTEMATIC NAME" ACDLabs              12.01 "1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one" 
U0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(4-methylphenyl)carbonylpiperazin-1-yl]ethanone"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U0Y "Create component" 2020-04-08 RCSB 
U0Y "Initial release"  2020-04-15 RCSB 
U0Y "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            U0Y 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C13 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
