data_4PN
# 
_chem_comp.id                                    4PN 
_chem_comp.name                                  4-PIPERIDINO-PIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-23 
_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                        168.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4PN 
_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        1K4Y 
_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 
4PN C8   C8   C 0 1 N N N -11.200 103.877 118.878 -1.180 -0.239 -1.387 C8   4PN 1  
4PN C9   C9   C 0 1 N N N -10.290 105.026 119.341 -1.247 0.277  -2.826 C9   4PN 2  
4PN C10  C10  C 0 1 N N N -10.866 106.460 119.185 -0.015 -0.212 -3.594 C10  4PN 3  
4PN C11  C11  C 0 1 N N N -12.359 106.538 119.668 1.245  0.228  -2.846 C11  4PN 4  
4PN C12  C12  C 0 1 N N N -13.284 105.296 119.332 1.181  -0.285 -1.406 C12  4PN 5  
4PN N7   N7   N 0 1 N N N -12.571 104.324 118.362 0.016  0.288  -0.725 N7   4PN 6  
4PN C4   C4   C 0 1 N N N -12.939 104.105 117.721 0.017  -0.252 0.640  C4   4PN 7  
4PN C5   C5   C 0 1 N N N -12.285 104.287 116.297 1.247  0.261  1.395  C5   4PN 8  
4PN C6   C6   C 0 1 N N N -13.157 103.812 115.142 1.180  -0.213 2.848  C6   4PN 9  
4PN N1   N1   N 0 1 N N N -14.595 103.618 115.559 -0.017 0.333  3.494  N1   4PN 10 
4PN C2   C2   C 0 1 N N N -14.789 102.559 116.634 -1.181 -0.262 2.829  C2   4PN 11 
4PN C3   C3   C 0 1 N N N -13.644 102.676 117.704 -1.245 0.209  1.375  C3   4PN 12 
4PN H81  1H8  H 0 1 N N N -11.384 103.244 119.759 -2.068 0.085  -0.844 H81  4PN 13 
4PN H82  2H8  H 0 1 N N N -10.687 103.349 118.060 -1.139 -1.328 -1.395 H82  4PN 14 
4PN H91  1H9  H 0 1 N N N -9.404  104.987 118.690 -1.263 1.367  -2.820 H91  4PN 15 
4PN H92  2H9  H 0 1 N N N -10.085 104.870 120.410 -2.150 -0.098 -3.306 H92  4PN 16 
4PN H101 1H10 H 0 0 N N N -10.833 106.732 118.120 -0.037 -1.299 -3.664 H101 4PN 17 
4PN H102 2H10 H 0 0 N N N -10.262 107.152 119.790 -0.015 0.218  -4.595 H102 4PN 18 
4PN H111 1H11 H 0 0 N N N -12.799 107.386 119.123 2.125  -0.182 -3.341 H111 4PN 19 
4PN H112 2H11 H 0 0 N N N -12.340 106.640 120.763 1.304  1.317  -2.841 H112 4PN 20 
4PN H121 1H12 H 0 0 N N N -14.204 105.661 118.852 2.090  0.003  -0.877 H121 4PN 21 
4PN H122 2H12 H 0 0 N N N -13.520 104.762 120.265 1.098  -1.372 -1.413 H122 4PN 22 
4PN H4   H4   H 0 1 N N N -13.671 104.915 117.854 0.041  -1.341 0.601  H4   4PN 23 
4PN H51  1H5  H 0 1 N N N -11.375 103.669 116.284 2.151  -0.128 0.926  H51  4PN 24 
4PN H52  2H5  H 0 1 N N N -12.085 105.359 116.151 1.262  1.350  1.368  H52  4PN 25 
4PN H61  1H6  H 0 1 N N N -12.768 102.842 114.799 1.140  -1.302 2.872  H61  4PN 26 
4PN H62  2H6  H 0 1 N N N -13.122 104.567 114.342 2.067  0.127  3.381  H62  4PN 27 
4PN H1   H1   H 0 1 N N N -14.933 104.488 115.918 -0.017 -0.010 4.442  H1   4PN 28 
4PN H21  1H2  H 0 1 N N N -14.757 101.561 116.173 -1.097 -1.348 2.854  H21  4PN 29 
4PN H22  2H2  H 0 1 N N N -15.763 102.709 117.123 -2.090 0.041  3.348  H22  4PN 30 
4PN H31  1H3  H 0 1 N N N -14.103 102.526 118.692 -1.305 1.297  1.347  H31  4PN 31 
4PN H32  2H3  H 0 1 N N N -12.880 101.919 117.474 -2.124 -0.216 0.892  H32  4PN 32 
# 
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 
4PN C8  C9   SING N N 1  
4PN C8  N7   SING N N 2  
4PN C8  H81  SING N N 3  
4PN C8  H82  SING N N 4  
4PN C9  C10  SING N N 5  
4PN C9  H91  SING N N 6  
4PN C9  H92  SING N N 7  
4PN C10 C11  SING N N 8  
4PN C10 H101 SING N N 9  
4PN C10 H102 SING N N 10 
4PN C11 C12  SING N N 11 
4PN C11 H111 SING N N 12 
4PN C11 H112 SING N N 13 
4PN C12 N7   SING N N 14 
4PN C12 H121 SING N N 15 
4PN C12 H122 SING N N 16 
4PN N7  C4   SING N N 17 
4PN C4  C5   SING N N 18 
4PN C4  C3   SING N N 19 
4PN C4  H4   SING N N 20 
4PN C5  C6   SING N N 21 
4PN C5  H51  SING N N 22 
4PN C5  H52  SING N N 23 
4PN C6  N1   SING N N 24 
4PN C6  H61  SING N N 25 
4PN C6  H62  SING N N 26 
4PN N1  C2   SING N N 27 
4PN N1  H1   SING N N 28 
4PN C2  C3   SING N N 29 
4PN C2  H21  SING N N 30 
4PN C2  H22  SING N N 31 
4PN C3  H31  SING N N 32 
4PN C3  H32  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 
4PN SMILES           ACDLabs              10.04 N2CCC(N1CCCCC1)CC2                                              
4PN InChI            InChI                1.02b InChI=1/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2 
4PN InChIKey         InChI                1.02b QDVBKXJMLILLLB-UHFFFAOYAL                                       
4PN SMILES_CANONICAL CACTVS               3.341 C1CCN(CC1)C2CCNCC2                                              
4PN SMILES           CACTVS               3.341 C1CCN(CC1)C2CCNCC2                                              
4PN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCN(CC1)C2CCNCC2                                              
4PN SMILES           "OpenEye OEToolkits" 1.5.0 C1CCN(CC1)C2CCNCC2                                              
# 
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 
4PN "SYSTEMATIC NAME" ACDLabs              10.04 "1,4'-bipiperidine"        
4PN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-piperidin-4-ylpiperidine 
# 
