data_PPL
# 
_chem_comp.id                                    PPL 
_chem_comp.name                                  "PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 N2 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                    2008-10-14 
_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                        184.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPL 
_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        1IDA 
_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 
PPL N1     N1     N 0 1 N N N 53.434 22.009 2.287  -1.206 -0.054 -1.893 N1     PPL 1  
PPL C2     C2     C 0 1 N N S 52.969 21.589 0.934  -0.005 -0.331 -1.098 C2     PPL 2  
PPL C3     C3     C 0 1 N N N 52.812 20.088 0.910  1.182  0.444  -1.670 C3     PPL 3  
PPL C4     C4     C 0 1 N N N 53.830 19.219 1.650  1.440  -0.017 -3.108 C4     PPL 4  
PPL C5     C5     C 0 1 N N N 54.089 19.760 3.015  0.153  0.150  -3.922 C5     PPL 5  
PPL C6     C6     C 0 1 N N N 54.556 21.193 2.813  -0.981 -0.610 -3.232 C6     PPL 6  
PPL C      C      C 0 1 N N N 51.699 22.285 0.486  -0.240 0.093  0.328  C      PPL 7  
PPL O      O      O 0 1 N N N 50.762 22.369 1.324  -0.988 1.016  0.570  O      PPL 8  
PPL N      N      N 0 1 N N N 51.794 22.703 -0.847 0.380  -0.553 1.334  N      PPL 9  
PPL "C1'"  "C1'"  C 0 1 N N N 50.768 23.370 -1.561 0.152  -0.140 2.721  "C1'"  PPL 10 
PPL "C2'"  "C2'"  C 0 1 N N N 51.296 23.725 -2.943 0.970  -1.030 3.659  "C2'"  PPL 11 
PPL "C3'"  "C3'"  C 0 1 N N N 50.378 24.628 -0.837 -1.334 -0.277 3.056  "C3'"  PPL 12 
PPL "C4'"  "C4'"  C 0 1 N N N 49.539 22.476 -1.771 0.582  1.317  2.897  "C4'"  PPL 13 
PPL HN1    HN1    H 0 1 N N N 52.656 22.019 2.947  -1.956 -0.589 -1.480 HN1    PPL 14 
PPL H2     H2     H 0 1 N N N 53.746 21.902 0.198  0.210  -1.399 -1.128 H2     PPL 15 
PPL H31    1H3    H 0 1 N N N 51.790 19.829 1.273  0.958  1.510  -1.665 H31    PPL 16 
PPL H32    2H3    H 0 1 N N N 52.758 19.750 -0.151 2.067  0.254  -1.063 H32    PPL 17 
PPL H41    1H4    H 0 1 N N N 53.515 18.149 1.681  2.232  0.586  -3.549 H41    PPL 18 
PPL H42    2H4    H 0 1 N N N 54.772 19.098 1.066  1.737  -1.066 -3.107 H42    PPL 19 
PPL H51    1H5    H 0 1 N N N 53.216 19.668 3.703  -0.102 1.207  -3.985 H51    PPL 20 
PPL H52    2H5    H 0 1 N N N 54.797 19.140 3.612  0.302  -0.249 -4.925 H52    PPL 21 
PPL H61    1H6    H 0 1 N N N 55.461 21.253 2.165  -1.892 -0.514 -3.822 H61    PPL 22 
PPL H62    2H6    H 0 1 N N N 54.994 21.628 3.741  -0.713 -1.663 -3.148 H62    PPL 23 
PPL HN     HN     H 0 1 N N N 52.670 22.508 -1.331 0.978  -1.291 1.140  HN     PPL 24 
PPL "H2'1" "1H2'" H 0 0 N N N 50.488 24.249 -3.504 0.800  -0.723 4.691  "H2'1" PPL 25 
PPL "H2'2" "2H2'" H 0 0 N N N 52.241 24.314 -2.901 0.663  -2.069 3.534  "H2'2" PPL 26 
PPL "H2'3" "3H2'" H 0 0 N N N 51.692 22.838 -3.490 2.029  -0.933 3.421  "H2'3" PPL 27 
PPL "H3'1" "1H3'" H 0 0 N N N 49.570 25.152 -1.398 -1.641 -1.316 2.930  "H3'1" PPL 28 
PPL "H3'2" "2H3'" H 0 0 N N N 50.091 24.430 0.222  -1.504 0.029  4.088  "H3'2" PPL 29 
PPL "H3'3" "3H3'" H 0 0 N N N 51.254 25.290 -0.646 -1.917 0.356  2.387  "H3'3" PPL 30 
PPL "H4'1" "1H4'" H 0 0 N N N 48.731 23.000 -2.332 1.641  1.414  2.659  "H4'1" PPL 31 
PPL "H4'2" "2H4'" H 0 0 N N N 49.816 21.515 -2.264 -0.000 1.951  2.229  "H4'2" PPL 32 
PPL "H4'3" "3H4'" H 0 0 N N N 49.161 22.073 -0.802 0.412  1.624  3.929  "H4'3" PPL 33 
# 
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 
PPL N1    C2     SING N N 1  
PPL N1    C6     SING N N 2  
PPL N1    HN1    SING N N 3  
PPL C2    C3     SING N N 4  
PPL C2    C      SING N N 5  
PPL C2    H2     SING N N 6  
PPL C3    C4     SING N N 7  
PPL C3    H31    SING N N 8  
PPL C3    H32    SING N N 9  
PPL C4    C5     SING N N 10 
PPL C4    H41    SING N N 11 
PPL C4    H42    SING N N 12 
PPL C5    C6     SING N N 13 
PPL C5    H51    SING N N 14 
PPL C5    H52    SING N N 15 
PPL C6    H61    SING N N 16 
PPL C6    H62    SING N N 17 
PPL C     O      DOUB N N 18 
PPL C     N      SING N N 19 
PPL N     "C1'"  SING N N 20 
PPL N     HN     SING N N 21 
PPL "C1'" "C2'"  SING N N 22 
PPL "C1'" "C3'"  SING N N 23 
PPL "C1'" "C4'"  SING N N 24 
PPL "C2'" "H2'1" SING N N 25 
PPL "C2'" "H2'2" SING N N 26 
PPL "C2'" "H2'3" SING N N 27 
PPL "C3'" "H3'1" SING N N 28 
PPL "C3'" "H3'2" SING N N 29 
PPL "C3'" "H3'3" SING N N 30 
PPL "C4'" "H4'1" SING N N 31 
PPL "C4'" "H4'2" SING N N 32 
PPL "C4'" "H4'3" SING N N 33 
# 
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 
PPL SMILES           ACDLabs              10.04 O=C(NC(C)(C)C)C1NCCCC1                                                                           
PPL InChI            InChI                1.02b InChI=1/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1/f/h12H 
PPL InChIKey         InChI                1.02b BZRGONFHSWNSQA-QAXLLPJCDE                                                                        
PPL SMILES_CANONICAL CACTVS               3.341 CC(C)(C)NC(=O)[C@@H]1CCCCN1                                                                      
PPL SMILES           CACTVS               3.341 CC(C)(C)NC(=O)[CH]1CCCCN1                                                                        
PPL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)NC(=O)[C@@H]1CCCCN1                                                                      
PPL SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)NC(=O)C1CCCCN1                                                                           
# 
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 
PPL "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-N-tert-butylpiperidine-2-carboxamide 
PPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-tert-butylpiperidine-2-carboxamide 
# 
