data_FI9
# 
_chem_comp.id                                    FI9 
_chem_comp.name                                  "5-(4-azanylpiperidin-1-yl)carbonyl-1~{H}-pyridin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-24 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        221.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FI9 
_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        7QVV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
FI9 C02 C1  C 0 1 N N N -39.720 35.919 -2.835 3.491  -0.891 0.226  C02 FI9 1  
FI9 C03 C2  C 0 1 N N N -39.938 37.418 -2.758 2.096  -1.519 0.177  C03 FI9 2  
FI9 C04 C3  C 0 1 N N N -38.884 38.340 -3.445 1.109  -0.618 0.926  C04 FI9 3  
FI9 C06 C4  C 0 1 N N N -37.344 36.339 -3.293 2.490  1.397  0.275  C06 FI9 4  
FI9 C07 C5  C 0 1 N N N -38.589 35.538 -3.734 3.462  0.473  -0.466 C07 FI9 5  
FI9 C08 C6  C 0 1 N N N -36.292 38.756 -4.039 0.068  1.359  -0.073 C08 FI9 6  
FI9 C10 C7  C 0 1 N N N -34.835 38.343 -4.221 -1.220 0.642  -0.089 C10 FI9 7  
FI9 C11 C8  C 0 1 N N N -34.287 37.231 -3.597 -1.707 0.076  -1.292 C11 FI9 8  
FI9 C12 C9  C 0 1 N N N -32.926 36.942 -3.828 -2.898 -0.581 -1.278 C12 FI9 9  
FI9 C13 C10 C 0 1 N N N -32.184 37.795 -4.658 -3.619 -0.682 -0.073 C13 FI9 10 
FI9 C16 C11 C 0 1 N N N -34.029 39.158 -5.028 -1.959 0.513  1.069  C16 FI9 11 
FI9 N01 N1  N 0 1 N N N -40.970 35.249 -3.359 4.447  -1.769 -0.463 N01 FI9 12 
FI9 N05 N2  N 0 1 N N N -37.448 37.827 -3.608 1.181  0.736  0.360  N05 FI9 13 
FI9 N15 N3  N 0 1 N N N -32.744 38.874 -5.235 -3.138 -0.136 1.059  N15 FI9 14 
FI9 O09 O1  O 0 1 N N N -36.552 39.905 -4.259 0.125  2.514  -0.451 O09 FI9 15 
FI9 O14 O2  O 0 1 N N N -31.055 37.563 -4.847 -4.688 -1.269 -0.055 O14 FI9 16 
FI9 H1  H1  H 0 1 N N N -39.515 35.541 -1.823 3.796  -0.766 1.265  H1  FI9 17 
FI9 H2  H2  H 0 1 N N N -39.969 37.691 -1.693 1.779  -1.622 -0.861 H2  FI9 18 
FI9 H3  H3  H 0 1 N N N -40.913 37.632 -3.220 2.122  -2.501 0.649  H3  FI9 19 
FI9 H4  H4  H 0 1 N N N -38.831 39.267 -2.854 0.097  -1.009 0.810  H4  FI9 20 
FI9 H5  H5  H 0 1 N N N -39.262 38.568 -4.452 1.370  -0.589 1.984  H5  FI9 21 
FI9 H6  H6  H 0 1 N N N -37.217 36.219 -2.207 2.866  1.593  1.280  H6  FI9 22 
FI9 H7  H7  H 0 1 N N N -36.464 35.932 -3.812 2.393  2.337  -0.268 H7  FI9 23 
FI9 H8  H8  H 0 1 N N N -38.841 35.782 -4.776 4.461  0.910  -0.451 H8  FI9 24 
FI9 H9  H9  H 0 1 N N N -38.390 34.460 -3.648 3.133  0.351  -1.498 H9  FI9 25 
FI9 H10 H10 H 0 1 N N N -34.886 36.605 -2.953 -1.141 0.163  -2.208 H10 FI9 26 
FI9 H11 H11 H 0 1 N N N -32.463 36.079 -3.373 -3.288 -1.020 -2.184 H11 FI9 27 
FI9 H13 H13 H 0 1 N N N -34.459 40.034 -5.491 -1.590 0.939  1.991  H13 FI9 28 
FI9 H14 H14 H 0 1 N N N -41.746 35.487 -2.775 5.376  -1.376 -0.444 H14 FI9 29 
FI9 H15 H15 H 0 1 N N N -41.148 35.560 -4.293 4.438  -2.696 -0.064 H15 FI9 30 
FI9 H12 H12 H 0 1 N N N -32.192 39.466 -5.823 -3.645 -0.219 1.881  H12 FI9 31 
# 
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 
FI9 N15 C16 SING N N 1  
FI9 N15 C13 SING N N 2  
FI9 C16 C10 DOUB N N 3  
FI9 O14 C13 DOUB N N 4  
FI9 C13 C12 SING N N 5  
FI9 O09 C08 DOUB N N 6  
FI9 C10 C08 SING N N 7  
FI9 C10 C11 SING N N 8  
FI9 C08 N05 SING N N 9  
FI9 C12 C11 DOUB N N 10 
FI9 C07 C06 SING N N 11 
FI9 C07 C02 SING N N 12 
FI9 N05 C04 SING N N 13 
FI9 N05 C06 SING N N 14 
FI9 C04 C03 SING N N 15 
FI9 N01 C02 SING N N 16 
FI9 C02 C03 SING N N 17 
FI9 C02 H1  SING N N 18 
FI9 C03 H2  SING N N 19 
FI9 C03 H3  SING N N 20 
FI9 C04 H4  SING N N 21 
FI9 C04 H5  SING N N 22 
FI9 C06 H6  SING N N 23 
FI9 C06 H7  SING N N 24 
FI9 C07 H8  SING N N 25 
FI9 C07 H9  SING N N 26 
FI9 C11 H10 SING N N 27 
FI9 C12 H11 SING N N 28 
FI9 C16 H13 SING N N 29 
FI9 N01 H14 SING N N 30 
FI9 N01 H15 SING N N 31 
FI9 N15 H12 SING N N 32 
# 
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 
FI9 InChI            InChI                1.06  "InChI=1S/C11H15N3O2/c12-9-3-5-14(6-4-9)11(16)8-1-2-10(15)13-7-8/h1-2,7,9H,3-6,12H2,(H,13,15)" 
FI9 InChIKey         InChI                1.06  PBJCAAQZCVURJN-UHFFFAOYSA-N                                                                    
FI9 SMILES_CANONICAL CACTVS               3.385 "NC1CCN(CC1)C(=O)C2=CNC(=O)C=C2"                                                               
FI9 SMILES           CACTVS               3.385 "NC1CCN(CC1)C(=O)C2=CNC(=O)C=C2"                                                               
FI9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CN(CCC1N)C(=O)C2=CNC(=O)C=C2"                                                               
FI9 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CN(CCC1N)C(=O)C2=CNC(=O)C=C2"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           FI9 
_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        "5-(4-azanylpiperidin-1-yl)carbonyl-1~{H}-pyridin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FI9 "Create component"  2022-01-24 PDBE 
FI9 "Modify descriptor" 2022-08-22 RCSB 
FI9 "Initial release"   2022-09-28 RCSB 
# 
