data_ZJE
# 
_chem_comp.id                                    ZJE 
_chem_comp.name                                  "N-{[(2S)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)piperazine-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-14 
_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                        323.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZJE 
_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        7FUU 
_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 
ZJE N1  N1  N 0 1 N N N -16.102 17.390 25.978 2.527  0.557  0.037  N1  ZJE 1  
ZJE N3  N2  N 0 1 N N N -19.163 13.480 26.044 -2.179 1.106  -0.377 N3  ZJE 2  
ZJE C4  C1  C 0 1 N N N -14.816 20.964 26.625 6.116  -0.452 -0.797 C4  ZJE 3  
ZJE C5  C2  C 0 1 N N N -15.824 22.066 26.561 6.719  -1.783 -0.287 C5  ZJE 4  
ZJE C6  C3  C 0 1 N N N -16.880 21.473 25.688 5.688  -2.299 0.735  C6  ZJE 5  
ZJE C7  C4  C 0 1 N N N -18.029 15.469 25.237 -0.160 0.110  0.562  C7  ZJE 6  
ZJE C8  C5  C 0 1 N N N -18.218 13.982 25.048 -1.281 -0.053 -0.471 C8  ZJE 7  
ZJE C10 C6  C 0 1 N N N -18.515 15.211 27.632 -0.484 2.616  0.519  C10 ZJE 8  
ZJE C13 C7  C 0 1 Y N N -21.843 13.453 27.604 -4.932 -0.763 1.015  C13 ZJE 9  
ZJE C15 C8  C 0 1 Y N N -23.800 12.325 27.091 -4.687 -2.807 0.013  C15 ZJE 10 
ZJE C1  C9  C 0 1 N N N -16.666 16.673 26.961 1.730  1.628  0.224  C1  ZJE 11 
ZJE C11 C10 C 0 1 N N N -20.275 12.848 25.608 -3.499 0.936  -0.167 C11 ZJE 12 
ZJE C12 C11 C 0 1 Y N N -21.468 12.784 26.435 -4.041 -0.410 0.042  C12 ZJE 13 
ZJE C14 C12 C 0 1 Y N N -23.199 13.171 27.947 -5.273 -2.095 0.982  C14 ZJE 14 
ZJE C2  C13 C 0 1 N N N -15.088 18.403 26.202 3.941  0.745  -0.294 C2  ZJE 15 
ZJE C3  C14 C 0 1 N N R -15.693 19.724 26.633 4.616  -0.620 -0.445 C3  ZJE 16 
ZJE C9  C15 C 0 1 N N N -18.690 13.721 27.406 -1.610 2.455  -0.510 C9  ZJE 17 
ZJE N2  N3  N 0 1 N N N -17.640 15.798 26.613 0.409  1.458  0.429  N2  ZJE 18 
ZJE O1  O1  O 0 1 N N N -16.370 16.860 28.157 2.204  2.748  0.208  O1  ZJE 19 
ZJE O2  O2  O 0 1 N N N -16.730 20.057 25.719 4.642  -1.317 0.819  O2  ZJE 20 
ZJE O3  O3  O 0 1 N N N -20.323 12.371 24.477 -4.242 1.901  -0.150 O3  ZJE 21 
ZJE S1  S1  S 0 1 Y N N -22.744 11.757 25.892 -3.647 -1.828 -0.920 S1  ZJE 22 
ZJE H1  H1  H 0 1 N N N -16.397 17.217 25.038 2.164  -0.338 0.126  H1  ZJE 23 
ZJE H5  H2  H 0 1 N N N -14.211 21.030 27.541 6.547  0.398  -0.267 H5  ZJE 24 
ZJE H6  H3  H 0 1 N N N -14.154 20.978 25.747 6.255  -0.348 -1.873 H6  ZJE 25 
ZJE H7  H4  H 0 1 N N N -16.219 22.305 27.560 6.829  -2.492 -1.109 H7  ZJE 26 
ZJE H8  H5  H 0 1 N N N -15.396 22.973 26.110 7.680  -1.607 0.196  H8  ZJE 27 
ZJE H9  H6  H 0 1 N N N -17.876 21.752 26.064 5.277  -3.251 0.400  H9  ZJE 28 
ZJE H10 H7  H 0 1 N N N -16.762 21.839 24.657 6.161  -2.420 1.710  H10 ZJE 29 
ZJE H11 H8  H 0 1 N N N -18.974 15.981 25.002 -0.565 -0.019 1.565  H11 ZJE 30 
ZJE H12 H9  H 0 1 N N N -17.243 15.818 24.552 0.615  -0.636 0.382  H12 ZJE 31 
ZJE H13 H10 H 0 1 N N N -18.611 13.788 24.039 -1.840 -0.966 -0.264 H13 ZJE 32 
ZJE H14 H11 H 0 1 N N N -17.251 13.471 25.170 -0.852 -0.104 -1.472 H14 ZJE 33 
ZJE H17 H12 H 0 1 N N N -19.499 15.700 27.586 0.074  3.529  0.311  H17 ZJE 34 
ZJE H18 H13 H 0 1 N N N -18.071 15.374 28.625 -0.909 2.667  1.521  H18 ZJE 35 
ZJE H19 H14 H 0 1 N N N -21.191 14.099 28.173 -5.327 -0.067 1.741  H19 ZJE 36 
ZJE H21 H15 H 0 1 N N N -24.839 12.039 27.160 -4.845 -3.863 -0.152 H21 ZJE 37 
ZJE H20 H16 H 0 1 N N N -23.694 13.595 28.808 -5.964 -2.534 1.688  H20 ZJE 38 
ZJE H2  H17 H 0 1 N N N -14.403 18.052 26.988 4.025  1.297  -1.230 H2  ZJE 39 
ZJE H3  H18 H 0 1 N N N -14.527 18.557 25.268 4.430  1.306  0.503  H3  ZJE 40 
ZJE H4  H19 H 0 1 N N N -16.113 19.602 27.642 4.108  -1.215 -1.204 H4  ZJE 41 
ZJE H15 H20 H 0 1 N N N -19.425 13.326 28.123 -1.209 2.585  -1.515 H15 ZJE 42 
ZJE H16 H21 H 0 1 N N N -17.725 13.213 27.553 -2.385 3.199  -0.324 H16 ZJE 43 
# 
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 
ZJE O1  C1  DOUB N N 1  
ZJE C1  N1  SING N N 2  
ZJE N1  C2  SING N N 3  
ZJE C2  C3  SING N N 4  
ZJE C3  C4  SING N N 5  
ZJE C4  C5  SING N N 6  
ZJE C5  C6  SING N N 7  
ZJE C6  O2  SING N N 8  
ZJE C1  N2  SING N N 9  
ZJE N2  C7  SING N N 10 
ZJE C7  C8  SING N N 11 
ZJE C8  N3  SING N N 12 
ZJE N3  C9  SING N N 13 
ZJE C9  C10 SING N N 14 
ZJE N3  C11 SING N N 15 
ZJE C11 O3  DOUB N N 16 
ZJE C11 C12 SING N N 17 
ZJE C12 C13 DOUB Y N 18 
ZJE C13 C14 SING Y N 19 
ZJE C14 C15 DOUB Y N 20 
ZJE C15 S1  SING Y N 21 
ZJE C3  O2  SING N N 22 
ZJE N2  C10 SING N N 23 
ZJE C12 S1  SING Y N 24 
ZJE N1  H1  SING N N 25 
ZJE C4  H5  SING N N 26 
ZJE C4  H6  SING N N 27 
ZJE C5  H7  SING N N 28 
ZJE C5  H8  SING N N 29 
ZJE C6  H9  SING N N 30 
ZJE C6  H10 SING N N 31 
ZJE C7  H11 SING N N 32 
ZJE C7  H12 SING N N 33 
ZJE C8  H13 SING N N 34 
ZJE C8  H14 SING N N 35 
ZJE C10 H17 SING N N 36 
ZJE C10 H18 SING N N 37 
ZJE C13 H19 SING N N 38 
ZJE C15 H21 SING N N 39 
ZJE C14 H20 SING N N 40 
ZJE C2  H2  SING N N 41 
ZJE C2  H3  SING N N 42 
ZJE C3  H4  SING N N 43 
ZJE C9  H15 SING N N 44 
ZJE C9  H16 SING N N 45 
# 
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 
ZJE SMILES           ACDLabs              12.01 "O=C(N1CCN(CC1)C(=O)NCC1CCCO1)c1cccs1"                                                                                                  
ZJE InChI            InChI                1.06  "InChI=1S/C15H21N3O3S/c19-14(13-4-2-10-22-13)17-5-7-18(8-6-17)15(20)16-11-12-3-1-9-21-12/h2,4,10,12H,1,3,5-9,11H2,(H,16,20)/t12-/m0/s1" 
ZJE InChIKey         InChI                1.06  IFBUPEBQECKOCS-LBPRGKRZSA-N                                                                                                             
ZJE SMILES_CANONICAL CACTVS               3.385 "O=C(NC[C@H]1CCCO1)N2CCN(CC2)C(=O)c3sccc3"                                                                                              
ZJE SMILES           CACTVS               3.385 "O=C(NC[CH]1CCCO1)N2CCN(CC2)C(=O)c3sccc3"                                                                                               
ZJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NC[C@H]3CCCO3"                                                                                            
ZJE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCC3CCCO3"                                                                                                
# 
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 
ZJE "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[(2S)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)piperazine-1-carboxamide"       
ZJE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[(2~{R})-oxolan-2-yl]methyl]-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 
ZJE "Create component" 2023-03-14 RCSB 
ZJE "Initial release"  2023-03-29 RCSB 
# 
