data_FI5
# 
_chem_comp.id                                    FI5 
_chem_comp.name                                  4-piperidin-4-yloxypyridine-2-carboxamide 
_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                     FI5 
_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        7QVT 
_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 
FI5 C16 C1  C 0 1 N N N 36.481 -44.679 28.015 -2.045 -0.356 1.093  C16 FI5 1  
FI5 C15 C2  C 0 1 N N N 37.432 -45.835 28.316 -2.981 -1.536 0.821  C15 FI5 2  
FI5 C13 C3  C 0 1 N N N 37.377 -46.499 25.951 -4.039 -0.349 -1.008 C13 FI5 3  
FI5 C12 C4  C 0 1 N N N 36.425 -45.344 25.648 -3.134 0.866  -0.791 C12 FI5 4  
FI5 C11 C5  C 0 1 N N N 36.585 -44.224 26.607 -1.794 0.402  -0.214 C11 FI5 5  
FI5 C02 C6  C 0 1 N N N 33.846 -39.241 28.613 2.860  -1.478 -0.171 C02 FI5 6  
FI5 C04 C7  C 0 1 Y N N 34.987 -40.199 28.277 2.283  -0.118 -0.047 C04 FI5 7  
FI5 C06 C8  C 0 1 Y N N 37.215 -40.754 28.512 2.621  2.154  0.199  C06 FI5 8  
FI5 C07 C9  C 0 1 Y N N 37.038 -41.869 27.709 1.260  2.400  0.186  C07 FI5 9  
FI5 C08 C10 C 0 1 Y N N 35.787 -42.151 27.176 0.376  1.332  0.055  C08 FI5 10 
FI5 C09 C11 C 0 1 Y N N 34.734 -41.294 27.467 0.902  0.048  -0.063 C09 FI5 11 
FI5 N01 N1  N 0 1 N N N 34.095 -38.082 29.453 4.197  -1.647 -0.150 N01 FI5 12 
FI5 N05 N2  N 0 1 Y N N 36.189 -39.963 28.766 3.089  0.929  0.085  N05 FI5 13 
FI5 N14 N3  N 0 1 N N N 37.274 -46.952 27.357 -4.249 -1.039 0.271  N14 FI5 14 
FI5 O03 O1  O 0 1 N N N 32.758 -39.442 28.189 2.127  -2.440 -0.292 O03 FI5 15 
FI5 O10 O2  O 0 1 N N N 35.588 -43.272 26.362 -0.966 1.538  0.044  O10 FI5 16 
FI5 H1  H1  H 0 1 N N N 36.725 -43.837 28.679 -2.504 0.314  1.819  H1  FI5 17 
FI5 H2  H2  H 0 1 N N N 35.449 -45.009 28.206 -1.098 -0.726 1.487  H2  FI5 18 
FI5 H3  H3  H 0 1 N N N 37.227 -46.207 29.331 -2.515 -2.212 0.105  H3  FI5 19 
FI5 H4  H4  H 0 1 N N N 38.467 -45.466 28.263 -3.173 -2.069 1.752  H4  FI5 20 
FI5 H5  H5  H 0 1 N N N 37.134 -47.342 25.288 -4.999 -0.020 -1.405 H5  FI5 21 
FI5 H6  H6  H 0 1 N N N 38.408 -46.168 25.760 -3.568 -1.031 -1.715 H6  FI5 22 
FI5 H7  H7  H 0 1 N N N 36.629 -44.973 24.632 -2.966 1.369  -1.743 H7  FI5 23 
FI5 H8  H8  H 0 1 N N N 35.390 -45.713 25.703 -3.611 1.555  -0.094 H8  FI5 24 
FI5 H9  H9  H 0 1 N N N 37.576 -43.772 26.456 -1.299 -0.257 -0.928 H9  FI5 25 
FI5 H10 H10 H 0 1 N N N 38.187 -40.533 28.928 3.310  2.979  0.304  H10 FI5 26 
FI5 H11 H11 H 0 1 N N N 37.874 -42.520 27.497 0.887  3.409  0.280  H11 FI5 27 
FI5 H12 H12 H 0 1 N N N 33.745 -41.476 27.073 0.248  -0.805 -0.167 H12 FI5 28 
FI5 H13 H13 H 0 1 N N N 33.348 -37.454 29.673 4.781  -0.879 -0.054 H13 FI5 29 
FI5 H14 H14 H 0 1 N N N 35.013 -37.912 29.811 4.574  -2.537 -0.231 H14 FI5 30 
FI5 H15 H15 H 0 1 N N N 36.377 -47.371 27.496 -4.720 -0.440 0.933  H15 FI5 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 
FI5 C12 C13 SING N N 1  
FI5 C12 C11 SING N N 2  
FI5 C13 N14 SING N N 3  
FI5 O10 C11 SING N N 4  
FI5 O10 C08 SING N N 5  
FI5 C11 C16 SING N N 6  
FI5 C08 C09 DOUB Y N 7  
FI5 C08 C07 SING Y N 8  
FI5 N14 C15 SING N N 9  
FI5 C09 C04 SING Y N 10 
FI5 C07 C06 DOUB Y N 11 
FI5 C16 C15 SING N N 12 
FI5 O03 C02 DOUB N N 13 
FI5 C04 C02 SING N N 14 
FI5 C04 N05 DOUB Y N 15 
FI5 C06 N05 SING Y N 16 
FI5 C02 N01 SING N N 17 
FI5 C16 H1  SING N N 18 
FI5 C16 H2  SING N N 19 
FI5 C15 H3  SING N N 20 
FI5 C15 H4  SING N N 21 
FI5 C13 H5  SING N N 22 
FI5 C13 H6  SING N N 23 
FI5 C12 H7  SING N N 24 
FI5 C12 H8  SING N N 25 
FI5 C11 H9  SING N N 26 
FI5 C06 H10 SING N N 27 
FI5 C07 H11 SING N N 28 
FI5 C09 H12 SING N N 29 
FI5 N01 H13 SING N N 30 
FI5 N01 H14 SING N N 31 
FI5 N14 H15 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 
FI5 InChI            InChI                1.06  "InChI=1S/C11H15N3O2/c12-11(15)10-7-9(3-6-14-10)16-8-1-4-13-5-2-8/h3,6-8,13H,1-2,4-5H2,(H2,12,15)" 
FI5 InChIKey         InChI                1.06  NMMFHPWVBDVMFL-UHFFFAOYSA-N                                                                        
FI5 SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1cc(OC2CCNCC2)ccn1"                                                                        
FI5 SMILES           CACTVS               3.385 "NC(=O)c1cc(OC2CCNCC2)ccn1"                                                                        
FI5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(cc1OC2CCNCC2)C(=O)N"                                                                        
FI5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc(cc1OC2CCNCC2)C(=O)N"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           FI5 
_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        4-piperidin-4-yloxypyridine-2-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 
FI5 "Create component"  2022-01-24 PDBE 
FI5 "Modify descriptor" 2022-08-22 RCSB 
FI5 "Initial release"   2022-09-28 RCSB 
# 
