data_A1IIR
# 
_chem_comp.id                                    A1IIR 
_chem_comp.name                                  "furan-2-yl(piperazin-1-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-18 
_chem_comp.pdbx_modified_date                    2025-12-15 
_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                        180.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIR 
_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        9G63 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IIR C02 C1  C 0 1 N N N N N N -7.444 1.543  5.293 2.138  1.087  -0.535 C02 A1IIR 1  
A1IIR C01 C2  C 0 1 N N N N N N -7.024 2.927  4.963 3.207  0.492  0.387  C01 A1IIR 2  
A1IIR N06 N1  N 0 1 N N N N N N -5.696 3.321  5.585 3.283  -0.959 0.172  N06 A1IIR 3  
A1IIR C05 C3  C 0 1 N N N N N N -4.515 2.533  5.108 2.020  -1.618 0.533  C05 A1IIR 4  
A1IIR C04 C4  C 0 1 N N N N N N -4.861 1.068  4.703 0.902  -1.109 -0.384 C04 A1IIR 5  
A1IIR N03 N2  N 0 1 N N N N N N -6.180 0.687  5.420 0.878  0.361  -0.319 N03 A1IIR 6  
A1IIR C07 C5  C 0 1 N N N N N N -6.288 -0.352 6.301 -0.269 1.023  -0.069 C07 A1IIR 7  
A1IIR O13 O1  O 0 1 N N N N N N -7.360 -0.542 6.879 -0.250 2.227  0.108  O13 A1IIR 8  
A1IIR C08 C6  C 0 1 Y N N N N N -5.266 -1.192 6.554 -1.540 0.293  -0.010 C08 A1IIR 9  
A1IIR O12 O2  O 0 1 Y N N N N N -4.440 -1.822 5.545 -1.722 -1.008 -0.317 O12 A1IIR 10 
A1IIR C11 C7  C 0 1 Y N N N N N -3.518 -2.656 6.335 -3.010 -1.329 -0.146 C11 A1IIR 11 
A1IIR C10 C8  C 0 1 Y N N N N N -3.845 -2.500 7.624 -3.679 -0.233 0.276  C10 A1IIR 12 
A1IIR C09 C9  C 0 1 Y N N N N N -4.890 -1.638 7.765 -2.745 0.810  0.371  C09 A1IIR 13 
A1IIR H1  H1  H 0 1 N N N N N N -7.997 1.537  6.244 1.997  2.142  -0.299 H1  A1IIR 14 
A1IIR H2  H2  H 0 1 N N N N N N -8.086 1.146  4.493 2.448  0.983  -1.574 H2  A1IIR 15 
A1IIR H3  H3  H 0 1 N N N N N N -6.936 3.013  3.870 4.174  0.944  0.163  H3  A1IIR 16 
A1IIR H4  H4  H 0 1 N N N N N N -7.797 3.621  5.324 2.944  0.692  1.426  H4  A1IIR 17 
A1IIR H5  H5  H 0 1 N N N N N N -5.530 4.285  5.377 3.541  -1.170 -0.780 H5  A1IIR 18 
A1IIR H7  H7  H 0 1 N N N N N N -3.769 2.503  5.915 2.125  -2.696 0.413  H7  A1IIR 19 
A1IIR H8  H8  H 0 1 N N N N N N -4.088 3.044  4.232 1.774  -1.389 1.569  H8  A1IIR 20 
A1IIR H9  H9  H 0 1 N N N N N N -4.993 1.001  3.613 1.095  -1.427 -1.408 H9  A1IIR 21 
A1IIR H10 H10 H 0 1 N N N N N N -4.053 0.391  5.017 -0.056 -1.506 -0.048 H10 A1IIR 22 
A1IIR H11 H11 H 0 1 N N N N N N -2.725 -3.278 5.947 -3.444 -2.303 -0.317 H11 A1IIR 23 
A1IIR H12 H12 H 0 1 N N N N N N -3.345 -2.993 8.445 -4.734 -0.172 0.501  H12 A1IIR 24 
A1IIR H13 H13 H 0 1 N N N N N N -5.345 -1.357 8.703 -2.941 1.825  0.683  H13 A1IIR 25 
# 
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 
A1IIR C04 C05 SING N N 1  
A1IIR C04 N03 SING N N 2  
A1IIR C01 C02 SING N N 3  
A1IIR C01 N06 SING N N 4  
A1IIR C05 N06 SING N N 5  
A1IIR C02 N03 SING N N 6  
A1IIR N03 C07 SING N N 7  
A1IIR O12 C11 SING Y N 8  
A1IIR O12 C08 SING Y N 9  
A1IIR C07 C08 SING N N 10 
A1IIR C07 O13 DOUB N N 11 
A1IIR C11 C10 DOUB Y N 12 
A1IIR C08 C09 DOUB Y N 13 
A1IIR C10 C09 SING Y N 14 
A1IIR C02 H1  SING N N 15 
A1IIR C02 H2  SING N N 16 
A1IIR C01 H3  SING N N 17 
A1IIR C01 H4  SING N N 18 
A1IIR N06 H5  SING N N 19 
A1IIR C05 H7  SING N N 20 
A1IIR C05 H8  SING N N 21 
A1IIR C04 H9  SING N N 22 
A1IIR C04 H10 SING N N 23 
A1IIR C11 H11 SING N N 24 
A1IIR C10 H12 SING N N 25 
A1IIR C09 H13 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 
A1IIR InChI            InChI                1.06  "InChI=1S/C9H12N2O2/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2" 
A1IIR InChIKey         InChI                1.06  SADPINFEWFPMEA-UHFFFAOYSA-N                                               
A1IIR SMILES_CANONICAL CACTVS               3.385 "O=C(N1CCNCC1)c2occc2"                                                    
A1IIR SMILES           CACTVS               3.385 "O=C(N1CCNCC1)c2occc2"                                                    
A1IIR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)C(=O)N2CCNCC2"                                                  
A1IIR SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)C(=O)N2CCNCC2"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IIR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "furan-2-yl(piperazin-1-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IIR "Create component" 2024-07-18 PDBE 
A1IIR "Initial release"  2025-07-30 RCSB 
A1IIR "Modify formula"   2025-12-15 PDBE 
# 
