data_FPI
# 
_chem_comp.id                                    FPI 
_chem_comp.name                                  N-FORMYLPIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        113.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FPI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1LDE 
_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 
FPI N   N   N 0 1 N N N 18.757 40.314 16.682 0.284  -0.244 -0.568 N   FPI 1  
FPI C2  C2  C 0 1 N N N 18.815 38.980 17.245 1.372  -0.395 0.407  C2  FPI 2  
FPI C3  C3  C 0 1 N N N 19.228 37.923 16.183 1.032  0.426  1.655  C3  FPI 3  
FPI C4  C4  C 0 1 N N N 20.564 38.415 15.483 -0.343 0.007  2.177  C4  FPI 4  
FPI C5  C5  C 0 1 N N N 20.221 39.701 14.656 -1.403 0.288  1.110  C5  FPI 5  
FPI C6  C6  C 0 1 N N N 19.895 40.706 15.798 -1.092 -0.528 -0.141 C6  FPI 6  
FPI C7  C7  C 0 1 N N N 17.916 41.241 16.930 0.544  0.152  -1.830 C7  FPI 7  
FPI O   O   O 0 1 N N N 16.995 41.402 17.757 -0.362 0.273  -2.626 O   FPI 8  
FPI H21 1H2 H 0 1 N N N 19.484 38.944 18.135 1.476  -1.445 0.678  H21 FPI 9  
FPI H22 2H2 H 0 1 N N N 17.853 38.705 17.738 2.304  -0.033 -0.025 H22 FPI 10 
FPI H31 1H3 H 0 1 N N N 19.320 36.897 16.611 1.784  0.246  2.424  H31 FPI 11 
FPI H32 2H3 H 0 1 N N N 18.414 37.708 15.451 1.018  1.485  1.400  H32 FPI 12 
FPI H41 1H4 H 0 1 N N N 21.398 38.573 16.204 -0.334 -1.058 2.409  H41 FPI 13 
FPI H42 2H4 H 0 1 N N N 21.049 37.621 14.868 -0.576 0.572  3.079  H42 FPI 14 
FPI H51 1H5 H 0 1 N N N 21.004 40.031 13.935 -2.386 0.011  1.492  H51 FPI 15 
FPI H52 2H5 H 0 1 N N N 19.426 39.577 13.883 -1.395 1.349  0.861  H52 FPI 16 
FPI H61 1H6 H 0 1 N N N 19.720 41.723 15.376 -1.786 -0.257 -0.937 H61 FPI 17 
FPI H62 2H6 H 0 1 N N N 20.806 40.901 16.409 -1.187 -1.591 0.082  H62 FPI 18 
FPI H7  H7  H 0 1 N N N 18.007 42.117 16.267 1.559  0.359  -2.133 H7  FPI 19 
# 
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 
FPI N  C2  SING N N 1  
FPI N  C6  SING N N 2  
FPI N  C7  SING N N 3  
FPI C2 C3  SING N N 4  
FPI C2 H21 SING N N 5  
FPI C2 H22 SING N N 6  
FPI C3 C4  SING N N 7  
FPI C3 H31 SING N N 8  
FPI C3 H32 SING N N 9  
FPI C4 C5  SING N N 10 
FPI C4 H41 SING N N 11 
FPI C4 H42 SING N N 12 
FPI C5 C6  SING N N 13 
FPI C5 H51 SING N N 14 
FPI C5 H52 SING N N 15 
FPI C6 H61 SING N N 16 
FPI C6 H62 SING N N 17 
FPI C7 O   DOUB N N 18 
FPI C7 H7  SING N N 19 
# 
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 
FPI SMILES           ACDLabs              10.04 O=CN1CCCCC1                                   
FPI SMILES_CANONICAL CACTVS               3.341 O=CN1CCCCC1                                   
FPI SMILES           CACTVS               3.341 O=CN1CCCCC1                                   
FPI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCN(CC1)C=O"                               
FPI SMILES           "OpenEye OEToolkits" 1.5.0 "C1CCN(CC1)C=O"                               
FPI InChI            InChI                1.03  InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2 
FPI InChIKey         InChI                1.03  FEWLNYSYJNLUOO-UHFFFAOYSA-N                   
# 
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 
FPI "SYSTEMATIC NAME" ACDLabs              10.04 piperidine-1-carbaldehyde 
FPI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 piperidine-1-carbaldehyde 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FPI "Create component"  1999-07-08 RCSB 
FPI "Modify descriptor" 2011-06-04 RCSB 
# 
