data_ZE9
# 
_chem_comp.id                                    ZE9 
_chem_comp.name                                  "1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-23 
_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                        260.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZE9 
_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        7G99 
_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 
ZE9 C10 C1  C 0 1 N N R N N N 6.385  -19.338 20.568 -0.794 0.491  -0.301 C10 ZE9 1  
ZE9 C15 C2  C 0 1 Y N N N N N 3.105  -20.628 21.773 -4.345 1.000  -1.147 C15 ZE9 2  
ZE9 C17 C3  C 0 1 N N N N N N 7.883  -21.152 19.398 -0.702 -1.964 0.177  C17 ZE9 3  
ZE9 C01 C4  C 0 1 N N N N N N 10.426 -18.943 26.779 4.272  -0.893 -1.837 C01 ZE9 4  
ZE9 C02 C5  C 0 1 Y N N N N N 9.216  -18.837 25.857 3.630  -0.013 -0.795 C02 ZE9 5  
ZE9 O03 O1  O 0 1 Y N N N N N 9.181  -19.231 24.573 2.376  -0.134 -0.329 O03 ZE9 6  
ZE9 C04 C6  C 0 1 Y N N N N N 7.968  -18.968 24.059 2.147  0.816  0.592  C04 ZE9 7  
ZE9 C05 C7  C 0 1 Y N N N N N 7.185  -18.389 25.048 3.262  1.558  0.724  C05 ZE9 8  
ZE9 C06 C8  C 0 1 Y N N N N N 7.977  -18.307 26.187 4.218  1.024  -0.171 C06 ZE9 9  
ZE9 C07 C9  C 0 1 N N R N N N 7.552  -19.269 22.624 0.860  1.017  1.350  C07 ZE9 10 
ZE9 N08 N1  N 0 1 N N N N N N 8.161  -20.310 21.787 0.211  -0.285 1.649  N08 ZE9 11 
ZE9 N09 N2  N 0 1 N N N N N N 7.523  -20.293 20.514 -0.435 -0.685 0.508  N09 ZE9 12 
ZE9 C11 C10 C 0 1 N N N N N N 6.680  -18.441 21.730 -0.208 1.706  0.458  C11 ZE9 13 
ZE9 C12 C11 C 0 1 Y N N N N N 5.050  -20.032 20.863 -2.292 0.615  -0.406 C12 ZE9 14 
ZE9 O13 O2  O 0 1 Y N N N N N 4.616  -21.147 20.245 -3.175 0.308  0.559  O13 ZE9 15 
ZE9 C14 C12 C 0 1 Y N N N N N 3.435  -21.525 20.769 -4.421 0.543  0.116  C14 ZE9 16 
ZE9 C16 C13 C 0 1 Y N N N N N 4.119  -19.687 21.834 -2.973 1.043  -1.484 C16 ZE9 17 
ZE9 O18 O3  O 0 1 N N N N N N 7.310  -21.078 18.348 -1.281 -2.214 -0.859 O18 ZE9 18 
ZE9 C19 C14 C 0 1 N N N N N N 9.047  -22.121 19.602 -0.281 -3.083 1.094  C19 ZE9 19 
ZE9 H1  H1  H 0 1 N N N N N N 6.315  -18.758 19.636 -0.352 0.417  -1.294 H1  ZE9 20 
ZE9 H2  H2  H 0 1 N N N N N N 2.221  -20.658 22.393 -5.173 1.276  -1.783 H2  ZE9 21 
ZE9 H3  H3  H 0 1 N N N N N N 11.267 -19.392 26.231 4.758  -1.738 -1.349 H3  ZE9 22 
ZE9 H4  H4  H 0 1 N N N N N N 10.710 -17.939 27.128 3.509  -1.259 -2.523 H4  ZE9 23 
ZE9 H5  H5  H 0 1 N N N N N N 10.174 -19.574 27.644 5.014  -0.318 -2.391 H5  ZE9 24 
ZE9 H6  H6  H 0 1 N N N N N N 6.159  -18.065 24.951 3.399  2.401  1.385  H6  ZE9 25 
ZE9 H7  H7  H 0 1 N N N N N N 7.684  -17.907 27.146 5.227  1.378  -0.320 H7  ZE9 26 
ZE9 H8  H8  H 0 1 N N N N N N 6.721  -19.918 22.937 1.032  1.587  2.263  H8  ZE9 27 
ZE9 H9  H9  H 0 1 N N N N N N 8.035  -21.205 22.216 -0.435 -0.198 2.419  H9  ZE9 28 
ZE9 H10 H10 H 0 1 N N N N N N 7.210  -17.536 21.399 0.254  2.413  -0.232 H10 ZE9 29 
ZE9 H11 H11 H 0 1 N N N N N N 5.752  -18.155 22.247 -0.970 2.195  1.065  H11 ZE9 30 
ZE9 H12 H12 H 0 1 N N N N N N 2.848  -22.377 20.461 -5.331 0.391  0.679  H12 ZE9 31 
ZE9 H13 H13 H 0 1 N N N N N N 4.175  -18.845 22.508 -2.551 1.358  -2.427 H13 ZE9 32 
ZE9 H14 H14 H 0 1 N N N N N N 9.227  -22.679 18.672 -0.760 -2.958 2.064  H14 ZE9 33 
ZE9 H15 H15 H 0 1 N N N N N N 9.951  -21.556 19.871 -0.580 -4.038 0.662  H15 ZE9 34 
ZE9 H16 H16 H 0 1 N N N N N N 8.800  -22.825 20.410 0.802  -3.064 1.217  H16 ZE9 35 
# 
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 
ZE9 O18 C17 DOUB N N 1  
ZE9 C17 C19 SING N N 2  
ZE9 C17 N09 SING N N 3  
ZE9 O13 C14 SING Y N 4  
ZE9 O13 C12 SING Y N 5  
ZE9 N09 C10 SING N N 6  
ZE9 N09 N08 SING N N 7  
ZE9 C10 C12 SING N N 8  
ZE9 C10 C11 SING N N 9  
ZE9 C14 C15 DOUB Y N 10 
ZE9 C12 C16 DOUB Y N 11 
ZE9 C11 C07 SING N N 12 
ZE9 C15 C16 SING Y N 13 
ZE9 N08 C07 SING N N 14 
ZE9 C07 C04 SING N N 15 
ZE9 C04 O03 SING Y N 16 
ZE9 C04 C05 DOUB Y N 17 
ZE9 O03 C02 SING Y N 18 
ZE9 C05 C06 SING Y N 19 
ZE9 C02 C06 DOUB Y N 20 
ZE9 C02 C01 SING N N 21 
ZE9 C10 H1  SING N N 22 
ZE9 C15 H2  SING N N 23 
ZE9 C01 H3  SING N N 24 
ZE9 C01 H4  SING N N 25 
ZE9 C01 H5  SING N N 26 
ZE9 C05 H6  SING N N 27 
ZE9 C06 H7  SING N N 28 
ZE9 C07 H8  SING N N 29 
ZE9 N08 H9  SING N N 30 
ZE9 C11 H10 SING N N 31 
ZE9 C11 H11 SING N N 32 
ZE9 C14 H12 SING N N 33 
ZE9 C16 H13 SING N N 34 
ZE9 C19 H14 SING N N 35 
ZE9 C19 H15 SING N N 36 
ZE9 C19 H16 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 
ZE9 SMILES           ACDLabs              12.01 "CC(=O)N1NC(CC1c1ccco1)c1ccc(C)o1"                                                                                     
ZE9 InChI            InChI                1.06  "InChI=1S/C14H16N2O3/c1-9-5-6-13(19-9)11-8-12(14-4-3-7-18-14)16(15-11)10(2)17/h3-7,11-12,15H,8H2,1-2H3/t11-,12-/m1/s1" 
ZE9 InChIKey         InChI                1.06  PRJVEKCLDLKKGJ-VXGBXAGGSA-N                                                                                            
ZE9 SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1N[C@H](C[C@@H]1c2occc2)c3oc(C)cc3"                                                                            
ZE9 SMILES           CACTVS               3.385 "CC(=O)N1N[CH](C[CH]1c2occc2)c3oc(C)cc3"                                                                               
ZE9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(o1)C2C[C@@H](N(N2)C(=O)C)c3ccco3"                                                                              
ZE9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(o1)C2CC(N(N2)C(=O)C)c3ccco3"                                                                                   
# 
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 
ZE9 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(3R,5R)-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-1-yl]ethan-1-one" 
ZE9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(5~{R})-5-(furan-2-yl)-3-(5-methylfuran-2-yl)pyrazolidin-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 
ZE9 "Create component" 2023-06-23 RCSB 
ZE9 "Initial release"  2023-07-12 RCSB 
ZE9 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ZE9 
_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               C19 
_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      ? 
# 
