data_ZQ5
# 
_chem_comp.id                                    ZQ5 
_chem_comp.name                                  "N-butyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-17 
_chem_comp.pdbx_modified_date                    2023-03-24 
_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                        295.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZQ5 
_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        7FVQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
ZQ5 N1  N1  N 0 1 N N N -15.957 17.036 26.100 -3.027 0.144  -0.290 N1  ZQ5 1  
ZQ5 N3  N2  N 0 1 N N N -19.058 13.320 26.032 1.581  1.026  0.477  N3  ZQ5 2  
ZQ5 C4  C1  C 0 1 N N N -14.965 18.082 26.340 -4.467 0.177  -0.024 C4  ZQ5 3  
ZQ5 C5  C2  C 0 1 N N N -16.729 16.566 27.047 -2.319 1.291  -0.314 C5  ZQ5 4  
ZQ5 C6  C3  C 0 1 N N N -18.506 14.987 27.717 -0.287 -0.021 -0.692 C6  ZQ5 5  
ZQ5 C7  C4  C 0 1 N N N -18.586 13.505 27.404 0.789  -0.209 0.384  C7  ZQ5 6  
ZQ5 C8  C5  C 0 1 N N N -18.181 13.964 25.058 0.885  2.296  0.725  C8  ZQ5 7  
ZQ5 C10 C6  C 0 1 N N N -20.173 12.728 25.571 2.922  0.993  0.342  C10 ZQ5 8  
ZQ5 C13 C7  C 0 1 Y N N -23.050 13.009 27.909 4.972  -1.704 -1.133 C13 ZQ5 9  
ZQ5 C1  C8  C 0 1 N N N -13.395 20.150 27.524 -7.084 -2.639 0.195  C1  ZQ5 10 
ZQ5 C11 C9  C 0 1 Y N N -21.349 12.647 26.378 3.592  -0.262 -0.012 C11 ZQ5 11 
ZQ5 C12 C10 C 0 1 Y N N -21.701 13.284 27.561 4.499  -0.419 -1.022 C12 ZQ5 12 
ZQ5 C14 C11 C 0 1 Y N N -23.691 12.248 26.988 4.472  -2.572 -0.246 C14 ZQ5 13 
ZQ5 C2  C12 C 0 1 N N N -14.652 20.583 26.806 -6.528 -1.214 0.225  C2  ZQ5 14 
ZQ5 C3  C13 C 0 1 N N N -15.618 19.441 26.489 -5.024 -1.248 -0.053 C3  ZQ5 15 
ZQ5 C9  C14 C 0 1 N N N -18.171 15.449 25.336 -0.187 2.487  -0.354 C9  ZQ5 16 
ZQ5 N2  N3  N 0 1 N N N -17.729 15.710 26.706 -0.979 1.253  -0.453 N2  ZQ5 17 
ZQ5 O1  O1  O 0 1 N N N -16.554 16.910 28.221 -2.890 2.359  -0.210 O1  ZQ5 18 
ZQ5 O2  O2  O 0 1 N N N -20.237 12.329 24.416 3.576  2.005  0.514  O2  ZQ5 19 
ZQ5 S1  S1  S 0 1 Y N N -22.633 11.653 25.794 3.364  -1.805 0.800  S1  ZQ5 20 
ZQ5 H10 H1  H 0 1 N N N -16.050 16.665 25.176 -2.581 -0.704 -0.445 H10 ZQ5 21 
ZQ5 H9  H2  H 0 1 N N N -14.265 18.113 25.492 -4.645 0.616  0.957  H9  ZQ5 22 
ZQ5 H8  H3  H 0 1 N N N -14.414 17.847 27.262 -4.964 0.777  -0.786 H8  ZQ5 23 
ZQ5 H12 H4  H 0 1 N N N -18.026 15.119 28.698 0.180  0.004  -1.676 H12 ZQ5 24 
ZQ5 H11 H5  H 0 1 N N N -19.525 15.401 27.748 -0.999 -0.845 -0.646 H11 ZQ5 25 
ZQ5 H14 H6  H 0 1 N N N -17.589 13.053 27.513 1.439  -1.040 0.110  H14 ZQ5 26 
ZQ5 H13 H7  H 0 1 N N N -19.286 13.021 28.101 0.315  -0.412 1.344  H13 ZQ5 27 
ZQ5 H15 H8  H 0 1 N N N -17.162 13.561 25.152 0.414  2.269  1.708  H15 ZQ5 28 
ZQ5 H16 H9  H 0 1 N N N -18.556 13.779 24.041 1.599  3.119  0.681  H16 ZQ5 29 
ZQ5 H20 H10 H 0 1 N N N -23.517 13.369 28.814 5.692  -1.994 -1.884 H20 ZQ5 30 
ZQ5 H2  H11 H 0 1 N N N -12.759 21.028 27.713 -8.156 -2.614 0.393  H2  ZQ5 31 
ZQ5 H1  H12 H 0 1 N N N -13.663 19.679 28.481 -6.906 -3.078 -0.786 H1  ZQ5 32 
ZQ5 H3  H13 H 0 1 N N N -12.847 19.428 26.901 -6.588 -3.239 0.958  H3  ZQ5 33 
ZQ5 H19 H14 H 0 1 N N N -21.036 13.907 28.140 4.813  0.387  -1.668 H19 ZQ5 34 
ZQ5 H21 H15 H 0 1 N N N -24.751 12.043 27.009 4.734  -3.619 -0.198 H21 ZQ5 35 
ZQ5 H4  H16 H 0 1 N N N -15.177 21.313 27.440 -7.024 -0.614 -0.538 H4  ZQ5 36 
ZQ5 H5  H17 H 0 1 N N N -14.361 21.061 25.859 -6.706 -0.774 1.206  H5  ZQ5 37 
ZQ5 H6  H18 H 0 1 N N N -16.355 19.380 27.303 -4.845 -1.688 -1.035 H6  ZQ5 38 
ZQ5 H7  H19 H 0 1 N N N -16.132 19.679 25.546 -4.527 -1.848 0.709  H7  ZQ5 39 
ZQ5 H18 H20 H 0 1 N N N -17.485 15.944 24.633 -0.837 3.319  -0.081 H18 ZQ5 40 
ZQ5 H17 H21 H 0 1 N N N -19.186 15.850 25.201 0.291  2.695  -1.312 H17 ZQ5 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 
ZQ5 C1  C2  SING N N 1  
ZQ5 C2  C3  SING N N 2  
ZQ5 C3  C4  SING N N 3  
ZQ5 C4  N1  SING N N 4  
ZQ5 N1  C5  SING N N 5  
ZQ5 C5  O1  DOUB N N 6  
ZQ5 C5  N2  SING N N 7  
ZQ5 N2  C6  SING N N 8  
ZQ5 C6  C7  SING N N 9  
ZQ5 C7  N3  SING N N 10 
ZQ5 N3  C8  SING N N 11 
ZQ5 C8  C9  SING N N 12 
ZQ5 N3  C10 SING N N 13 
ZQ5 C10 O2  DOUB N N 14 
ZQ5 C10 C11 SING N N 15 
ZQ5 C11 C12 DOUB Y N 16 
ZQ5 C12 C13 SING Y N 17 
ZQ5 C13 C14 DOUB Y N 18 
ZQ5 C14 S1  SING Y N 19 
ZQ5 N2  C9  SING N N 20 
ZQ5 C11 S1  SING Y N 21 
ZQ5 N1  H10 SING N N 22 
ZQ5 C4  H9  SING N N 23 
ZQ5 C4  H8  SING N N 24 
ZQ5 C6  H12 SING N N 25 
ZQ5 C6  H11 SING N N 26 
ZQ5 C7  H14 SING N N 27 
ZQ5 C7  H13 SING N N 28 
ZQ5 C8  H15 SING N N 29 
ZQ5 C8  H16 SING N N 30 
ZQ5 C13 H20 SING N N 31 
ZQ5 C1  H2  SING N N 32 
ZQ5 C1  H1  SING N N 33 
ZQ5 C1  H3  SING N N 34 
ZQ5 C12 H19 SING N N 35 
ZQ5 C14 H21 SING N N 36 
ZQ5 C2  H4  SING N N 37 
ZQ5 C2  H5  SING N N 38 
ZQ5 C3  H6  SING N N 39 
ZQ5 C3  H7  SING N N 40 
ZQ5 C9  H18 SING N N 41 
ZQ5 C9  H17 SING 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 
ZQ5 SMILES           ACDLabs              12.01 "O=C(N1CCN(CC1)C(=O)NCCCC)c1cccs1"                                                                                 
ZQ5 InChI            InChI                1.06  "InChI=1S/C14H21N3O2S/c1-2-3-6-15-14(19)17-9-7-16(8-10-17)13(18)12-5-4-11-20-12/h4-5,11H,2-3,6-10H2,1H3,(H,15,19)" 
ZQ5 InChIKey         InChI                1.06  KQCWSCBKZIBMBD-UHFFFAOYSA-N                                                                                        
ZQ5 SMILES_CANONICAL CACTVS               3.385 "CCCCNC(=O)N1CCN(CC1)C(=O)c2sccc2"                                                                                 
ZQ5 SMILES           CACTVS               3.385 "CCCCNC(=O)N1CCN(CC1)C(=O)c2sccc2"                                                                                 
ZQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)N1CCN(CC1)C(=O)c2cccs2"                                                                                 
ZQ5 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)N1CCN(CC1)C(=O)c2cccs2"                                                                                 
# 
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 
ZQ5 "SYSTEMATIC NAME" ACDLabs              12.01 "N-butyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide"    
ZQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-butyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZQ5 "Create component" 2023-03-17 RCSB 
ZQ5 "Initial release"  2023-03-29 RCSB 
# 
