data_Q6U
# 
_chem_comp.id                                    Q6U 
_chem_comp.name                                  "1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-18 
_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                        166.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q6U 
_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        7GHH 
_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 
Q6U N1  N1  N 0 1 N N N N N N 7.964  -3.314 24.402 -1.325 0.481  0.087  N1  Q6U 1  
Q6U C4  C1  C 0 1 N N N N N N 8.556  -3.800 25.645 -2.620 0.805  -0.527 C4  Q6U 2  
Q6U C5  C2  C 0 1 N N N N N N 9.572  -4.844 25.471 -3.637 -0.152 -0.059 C5  Q6U 3  
Q6U C6  C3  C 0 1 N N N N N N 10.381 -5.679 25.285 -4.448 -0.914 0.313  C6  Q6U 4  
Q6U C7  C4  C 0 1 N N N N N N 7.273  -4.391 23.667 -0.344 1.545  -0.165 C7  Q6U 5  
Q6U C8  C5  C 0 1 N N N N N N 6.576  -3.833 22.428 0.930  1.260  0.638  C8  Q6U 6  
Q6U O   O1  O 0 1 N N N N N N 6.851  -3.857 19.566 3.027  -1.457 -0.317 O   Q6U 7  
Q6U C1  C6  C 0 1 N N N N N N 7.740  -3.417 20.280 2.665  -0.329 -0.056 C1  Q6U 8  
Q6U C   C7  C 0 1 N N N N N N 9.132  -3.161 19.738 3.640  0.816  -0.148 C   Q6U 9  
Q6U N   N2  N 0 1 N N N N N N 7.545  -3.125 21.582 1.390  -0.100 0.317  N   Q6U 10 
Q6U C3  C8  C 0 1 N N N N N N 8.969  -2.683 23.528 -0.832 -0.821 -0.380 C3  Q6U 11 
Q6U C2  C9  C 0 1 N N N N N N 8.301  -2.087 22.296 0.422  -1.203 0.414  C2  Q6U 12 
Q6U H2  H2  H 0 1 N N N N N N 9.025  -2.947 26.158 -2.915 1.815  -0.244 H2  Q6U 13 
Q6U H3  H3  H 0 1 N N N N N N 7.750  -4.207 26.273 -2.534 0.742  -1.612 H3  Q6U 14 
Q6U H4  H4  H 0 1 N N N N N N 11.109 -6.431 25.118 -5.174 -1.596 0.647  H4  Q6U 15 
Q6U H5  H5  H 0 1 N N N N N N 6.524  -4.855 24.325 -0.105 1.575  -1.228 H5  Q6U 16 
Q6U H6  H6  H 0 1 N N N N N N 8.009  -5.148 23.358 -0.760 2.504  0.142  H6  Q6U 17 
Q6U H7  H7  H 0 1 N N N N N N 5.785  -3.134 22.739 1.702  1.981  0.368  H7  Q6U 18 
Q6U H8  H8  H 0 1 N N N N N N 6.130  -4.661 21.857 0.715  1.335  1.704  H8  Q6U 19 
Q6U H9  H9  H 0 1 N N N N N N 9.166  -3.429 18.672 4.614  0.440  -0.462 H9  Q6U 20 
Q6U H10 H10 H 0 1 N N N N N N 9.381  -2.096 19.856 3.280  1.543  -0.876 H10 Q6U 21 
Q6U H11 H11 H 0 1 N N N N N N 9.859  -3.772 20.293 3.733  1.294  0.828  H11 Q6U 22 
Q6U H12 H12 H 0 1 N N N N N N 9.702  -3.440 23.212 -1.602 -1.577 -0.230 H12 Q6U 23 
Q6U H13 H13 H 0 1 N N N N N N 9.483  -1.885 24.084 -0.586 -0.758 -1.441 H13 Q6U 24 
Q6U H14 H14 H 0 1 N N N N N N 9.071  -1.673 21.628 0.858  -2.110 -0.005 H14 Q6U 25 
Q6U H15 H15 H 0 1 N N N N N N 7.615  -1.285 22.606 0.158  -1.368 1.458  H15 Q6U 26 
# 
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 
Q6U O  C1  DOUB N N 1  
Q6U C  C1  SING N N 2  
Q6U C1 N   SING N N 3  
Q6U N  C2  SING N N 4  
Q6U N  C8  SING N N 5  
Q6U C2 C3  SING N N 6  
Q6U C8 C7  SING N N 7  
Q6U C3 N1  SING N N 8  
Q6U C7 N1  SING N N 9  
Q6U N1 C4  SING N N 10 
Q6U C6 C5  TRIP N N 11 
Q6U C5 C4  SING N N 12 
Q6U C4 H2  SING N N 13 
Q6U C4 H3  SING N N 14 
Q6U C6 H4  SING N N 15 
Q6U C7 H5  SING N N 16 
Q6U C7 H6  SING N N 17 
Q6U C8 H7  SING N N 18 
Q6U C8 H8  SING N N 19 
Q6U C  H9  SING N N 20 
Q6U C  H10 SING N N 21 
Q6U C  H11 SING N N 22 
Q6U C3 H12 SING N N 23 
Q6U C3 H13 SING N N 24 
Q6U C2 H14 SING N N 25 
Q6U C2 H15 SING N N 26 
# 
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 
Q6U SMILES           ACDLabs              12.01 "C#CCN1CCN(CC1)C(C)=O"                                           
Q6U InChI            InChI                1.06  "InChI=1S/C9H14N2O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h1H,4-8H2,2H3" 
Q6U InChIKey         InChI                1.06  IUAFKLWCODTXIO-UHFFFAOYSA-N                                      
Q6U SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCN(CC1)CC#C"                                           
Q6U SMILES           CACTVS               3.385 "CC(=O)N1CCN(CC1)CC#C"                                           
Q6U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)CC#C"                                           
Q6U SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)CC#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 
Q6U "SYSTEMATIC NAME" ACDLabs              12.01 "1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one" 
Q6U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(4-prop-2-ynylpiperazin-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 
Q6U "Create component" 2023-08-18 RCSB 
Q6U "Initial release"  2023-11-08 RCSB 
Q6U "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            Q6U 
_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               C 
_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      ? 
# 
