data_ZJI
# 
_chem_comp.id                                    ZJI 
_chem_comp.name                                  "N-cyclopropyl-4-(furan-2-carbonyl)piperazine-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N3 O3" 
_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                        263.292 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZJI 
_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        7FUV 
_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 
ZJI N1  N1  N 0 1 N N N -16.334 17.508 26.092 -3.595 -0.138 -0.124 N1  ZJI 1  
ZJI N3  N2  N 0 1 N N N -19.086 13.352 25.931 1.165  -0.660 0.306  N3  ZJI 2  
ZJI C4  C1  C 0 1 N N N -14.296 18.935 26.471 -6.117 -0.131 -0.566 C4  ZJI 3  
ZJI C5  C2  C 0 1 N N N -18.050 15.407 25.211 -1.066 -1.208 -0.517 C5  ZJI 4  
ZJI C6  C3  C 0 1 N N N -18.051 13.901 25.055 0.037  -1.586 0.480  C6  ZJI 5  
ZJI C7  C4  C 0 1 N N N -18.783 13.636 27.338 0.916  0.785  0.407  C7  ZJI 6  
ZJI C8  C5  C 0 1 N N N -18.740 15.139 27.553 -0.182 1.165  -0.595 C8  ZJI 7  
ZJI C10 C6  C 0 1 Y N N -21.449 12.622 26.081 3.545  -0.205 0.043  C10 ZJI 8  
ZJI C13 C7  C 0 1 Y N N -22.957 13.125 27.594 4.742  1.622  0.251  C13 ZJI 9  
ZJI C1  C8  C 0 1 N N N -16.967 16.770 27.022 -2.549 0.711  -0.182 C1  ZJI 10 
ZJI C11 C9  C 0 1 Y N N -22.572 11.932 25.761 4.823  -0.517 -0.325 C11 ZJI 11 
ZJI C12 C10 C 0 1 Y N N -23.555 12.255 26.730 5.580  0.658  -0.189 C12 ZJI 12 
ZJI C2  C11 C 0 1 N N N -15.777 18.811 26.390 -4.920 0.358  0.253  C2  ZJI 13 
ZJI C3  C12 C 0 1 N N N -15.025 19.516 25.313 -5.904 -0.646 0.859  C3  ZJI 14 
ZJI C9  C13 C 0 1 N N N -20.161 12.725 25.417 2.405  -1.127 0.065  C9  ZJI 15 
ZJI N2  N3  N 0 1 N N N -17.836 15.805 26.608 -1.311 0.239  -0.427 N2  ZJI 16 
ZJI O1  O1  O 0 1 N N N -16.817 17.013 28.236 -2.723 1.902  -0.014 O1  ZJI 17 
ZJI O2  O2  O 0 1 N N N -20.095 12.310 24.264 2.580  -2.315 -0.135 O2  ZJI 18 
ZJI O3  O3  O 0 1 Y N N -21.670 13.361 27.216 3.517  1.098  0.390  O3  ZJI 19 
ZJI H1  H1  H 0 1 N N N -16.245 17.145 25.165 -3.470 -1.076 -0.336 H1  ZJI 20 
ZJI H6  H2  H 0 1 N N N -13.662 18.047 26.332 -6.934 0.571  -0.730 H6  ZJI 21 
ZJI H5  H3  H 0 1 N N N -13.840 19.597 27.222 -5.917 -0.821 -1.385 H5  ZJI 22 
ZJI H7  H4  H 0 1 N N N -19.019 15.802 24.872 -0.744 -1.454 -1.529 H7  ZJI 23 
ZJI H8  H5  H 0 1 N N N -17.245 15.830 24.592 -1.978 -1.755 -0.279 H8  ZJI 24 
ZJI H10 H6  H 0 1 N N N -18.268 13.635 24.010 0.369  -2.606 0.288  H10 ZJI 25 
ZJI H9  H7  H 0 1 N N N -17.069 13.496 25.340 -0.347 -1.508 1.497  H9  ZJI 26 
ZJI H11 H8  H 0 1 N N N -19.563 13.196 27.977 0.591  1.031  1.417  H11 ZJI 27 
ZJI H12 H9  H 0 1 N N N -17.807 13.200 27.598 1.830  1.331  0.171  H12 ZJI 28 
ZJI H14 H10 H 0 1 N N N -19.754 15.546 27.421 -0.514 2.185  -0.404 H14 ZJI 29 
ZJI H13 H11 H 0 1 N N N -18.394 15.341 28.577 0.207  1.090  -1.610 H13 ZJI 30 
ZJI H17 H12 H 0 1 N N N -23.436 13.565 28.456 5.015  2.646  0.458  H17 ZJI 31 
ZJI H15 H13 H 0 1 N N N -22.695 11.261 24.924 5.181  -1.480 -0.657 H15 ZJI 32 
ZJI H16 H14 H 0 1 N N N -24.570 11.888 26.775 6.634  0.769  -0.397 H16 ZJI 33 
ZJI H2  H15 H 0 1 N N N -16.353 19.452 27.074 -4.951 1.381  0.628  H2  ZJI 34 
ZJI H4  H16 H 0 1 N N N -14.931 19.058 24.318 -6.582 -0.283 1.632  H4  ZJI 35 
ZJI H3  H17 H 0 1 N N N -15.109 20.608 25.208 -5.565 -1.675 0.977  H3  ZJI 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 
ZJI O1  C1  DOUB N N 1  
ZJI C1  N1  SING N N 2  
ZJI N1  C2  SING N N 3  
ZJI C2  C3  SING N N 4  
ZJI C3  C4  SING N N 5  
ZJI C1  N2  SING N N 6  
ZJI N2  C5  SING N N 7  
ZJI C5  C6  SING N N 8  
ZJI C6  N3  SING N N 9  
ZJI N3  C7  SING N N 10 
ZJI C7  C8  SING N N 11 
ZJI N3  C9  SING N N 12 
ZJI C9  O2  DOUB N N 13 
ZJI C9  C10 SING N N 14 
ZJI C10 C11 DOUB Y N 15 
ZJI C11 C12 SING Y N 16 
ZJI C12 C13 DOUB Y N 17 
ZJI C13 O3  SING Y N 18 
ZJI C2  C4  SING N N 19 
ZJI N2  C8  SING N N 20 
ZJI C10 O3  SING Y N 21 
ZJI N1  H1  SING N N 22 
ZJI C4  H6  SING N N 23 
ZJI C4  H5  SING N N 24 
ZJI C5  H7  SING N N 25 
ZJI C5  H8  SING N N 26 
ZJI C6  H10 SING N N 27 
ZJI C6  H9  SING N N 28 
ZJI C7  H11 SING N N 29 
ZJI C7  H12 SING N N 30 
ZJI C8  H14 SING N N 31 
ZJI C8  H13 SING N N 32 
ZJI C13 H17 SING N N 33 
ZJI C11 H15 SING N N 34 
ZJI C12 H16 SING N N 35 
ZJI C2  H2  SING N N 36 
ZJI C3  H4  SING N N 37 
ZJI C3  H3  SING N N 38 
# 
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 
ZJI SMILES           ACDLabs              12.01 "O=C(N1CCN(CC1)C(=O)NC1CC1)c1ccco1"                                                                        
ZJI InChI            InChI                1.06  "InChI=1S/C13H17N3O3/c17-12(11-2-1-9-19-11)15-5-7-16(8-6-15)13(18)14-10-3-4-10/h1-2,9-10H,3-8H2,(H,14,18)" 
ZJI InChIKey         InChI                1.06  XDMLFKCHHBCVAB-UHFFFAOYSA-N                                                                                
ZJI SMILES_CANONICAL CACTVS               3.385 "O=C(NC1CC1)N2CCN(CC2)C(=O)c3occc3"                                                                        
ZJI SMILES           CACTVS               3.385 "O=C(NC1CC1)N2CCN(CC2)C(=O)c3occc3"                                                                        
ZJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NC3CC3"                                                                      
ZJI SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NC3CC3"                                                                      
# 
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 
ZJI "SYSTEMATIC NAME" ACDLabs              12.01 "N-cyclopropyl-4-(furan-2-carbonyl)piperazine-1-carboxamide"      
ZJI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-cyclopropyl-4-(furan-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 
ZJI "Create component" 2023-03-14 RCSB 
ZJI "Initial release"  2023-03-29 RCSB 
# 
