data_5NR
# 
_chem_comp.id                                    5NR 
_chem_comp.name                                  "2-[4-(phenylmethyl)piperidin-1-yl]ethanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-28 
_chem_comp.pdbx_modified_date                    2016-01-29 
_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                        218.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5NR 
_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        5EGS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5NR C4  C1  C 0 1 Y N N 8.741  -14.566 3.400  4.473  0.321  -0.482 C4  5NR 1  
5NR C14 C2  C 0 1 N N N 10.891 -17.996 9.258  -3.245 -0.036 0.269  C14 5NR 2  
5NR C5  C3  C 0 1 Y N N 7.716  -13.623 3.282  4.550  -1.058 -0.537 C5  5NR 3  
5NR C6  C4  C 0 1 Y N N 6.565  -13.768 4.022  3.522  -1.828 -0.026 C6  5NR 4  
5NR C7  C5  C 0 1 N N N 7.306  -16.991 5.945  1.133  0.824  1.203  C7  5NR 5  
5NR C8  C6  C 0 1 N N N 7.277  -16.464 7.371  0.078  1.070  0.123  C8  5NR 6  
5NR C9  C7  C 0 1 N N N 8.523  -15.574 7.528  -1.093 1.855  0.720  C9  5NR 7  
5NR C10 C8  C 0 1 N N N 9.806  -16.212 8.007  -2.172 2.045  -0.348 C10 5NR 8  
5NR C12 C9  C 0 1 N N N 8.578  -18.301 8.468  -1.533 -0.021 -1.442 C12 5NR 9  
5NR C13 C10 C 0 1 N N N 7.243  -17.621 8.408  -0.435 -0.273 -0.406 C13 5NR 10 
5NR C3  C11 C 0 1 Y N N 8.631  -15.655 4.238  3.368  0.930  0.082  C3  5NR 11 
5NR C1  C12 C 0 1 Y N N 6.461  -14.863 4.883  2.417  -1.219 0.539  C1  5NR 12 
5NR C2  C13 C 0 1 Y N N 7.464  -15.812 4.974  2.338  0.160  0.587  C2  5NR 13 
5NR N11 N1  N 0 1 N N N 9.591  -17.331 8.942  -2.630 0.732  -0.822 N11 5NR 14 
5NR C15 C14 C 0 1 N N N 11.501 -18.697 8.067  -3.928 -1.279 -0.304 C15 5NR 15 
5NR N16 N2  N 0 1 N N N 12.737 -19.377 8.481  -4.543 -2.047 0.787  N16 5NR 16 
5NR H1  H1  H 0 1 N N N 9.643  -14.438 2.819  5.279  0.923  -0.877 H1  5NR 17 
5NR H2  H2  H 0 1 N N N 10.721 -18.738 10.052 -2.475 -0.339 0.979  H2  5NR 18 
5NR H3  H3  H 0 1 N N N 11.598 -17.232 9.615  -3.984 0.584  0.778  H3  5NR 19 
5NR H4  H4  H 0 1 N N N 7.827  -12.783 2.612  5.413  -1.534 -0.978 H4  5NR 20 
5NR H5  H5  H 0 1 N N N 5.761  -13.052 3.939  3.582  -2.906 -0.069 H5  5NR 21 
5NR H6  H6  H 0 1 N N N 6.367  -17.522 5.730  1.429  1.775  1.645  H6  5NR 22 
5NR H7  H7  H 0 1 N N N 8.153  -17.682 5.825  0.718  0.178  1.977  H7  5NR 23 
5NR H8  H8  H 0 1 N N N 6.379  -15.844 7.507  0.519  1.640  -0.695 H8  5NR 24 
5NR H9  H9  H 0 1 N N N 8.730  -15.127 6.544  -1.509 1.303  1.563  H9  5NR 25 
5NR H10 H10 H 0 1 N N N 8.267  -14.780 8.245  -0.742 2.829  1.060  H10 5NR 26 
5NR H11 H11 H 0 1 N N N 10.355 -16.590 7.132  -3.013 2.591  0.078  H11 5NR 27 
5NR H12 H12 H 0 1 N N N 10.408 -15.444 8.515  -1.759 2.609  -1.185 H12 5NR 28 
5NR H13 H13 H 0 1 N N N 8.528  -19.152 9.164  -1.123 0.552  -2.274 H13 5NR 29 
5NR H14 H14 H 0 1 N N N 8.853  -18.662 7.466  -1.910 -0.975 -1.810 H14 5NR 30 
5NR H15 H15 H 0 1 N N N 6.998  -17.213 9.400  0.386  -0.818 -0.871 H15 5NR 31 
5NR H16 H16 H 0 1 N N N 6.476  -18.352 8.112  -0.841 -0.858 0.419  H16 5NR 32 
5NR H17 H17 H 0 1 N N N 9.435  -16.371 4.320  3.310  2.007  0.129  H17 5NR 33 
5NR H18 H18 H 0 1 N N N 5.576  -14.972 5.493  1.614  -1.821 0.937  H18 5NR 34 
5NR H20 H20 H 0 1 N N N 11.733 -17.958 7.285  -4.698 -0.975 -1.013 H20 5NR 35 
5NR H21 H21 H 0 1 N N N 10.789 -19.437 7.673  -3.189 -1.898 -0.812 H21 5NR 36 
5NR H22 H22 H 0 1 N N N 13.142 -19.842 7.694  -5.185 -1.474 1.315  H22 5NR 37 
5NR H23 H23 H 0 1 N N N 13.384 -18.704 8.840  -5.001 -2.873 0.434  H23 5NR 38 
# 
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 
5NR C5  C4  DOUB Y N 1  
5NR C5  C6  SING Y N 2  
5NR C4  C3  SING Y N 3  
5NR C6  C1  DOUB Y N 4  
5NR C3  C2  DOUB Y N 5  
5NR C1  C2  SING Y N 6  
5NR C2  C7  SING N N 7  
5NR C7  C8  SING N N 8  
5NR C8  C9  SING N N 9  
5NR C8  C13 SING N N 10 
5NR C9  C10 SING N N 11 
5NR C10 N11 SING N N 12 
5NR C15 N16 SING N N 13 
5NR C15 C14 SING N N 14 
5NR C13 C12 SING N N 15 
5NR C12 N11 SING N N 16 
5NR N11 C14 SING N N 17 
5NR C4  H1  SING N N 18 
5NR C14 H2  SING N N 19 
5NR C14 H3  SING N N 20 
5NR C5  H4  SING N N 21 
5NR C6  H5  SING N N 22 
5NR C7  H6  SING N N 23 
5NR C7  H7  SING N N 24 
5NR C8  H8  SING N N 25 
5NR C9  H9  SING N N 26 
5NR C9  H10 SING N N 27 
5NR C10 H11 SING N N 28 
5NR C10 H12 SING N N 29 
5NR C12 H13 SING N N 30 
5NR C12 H14 SING N N 31 
5NR C13 H15 SING N N 32 
5NR C13 H16 SING N N 33 
5NR C3  H17 SING N N 34 
5NR C1  H18 SING N N 35 
5NR C15 H20 SING N N 36 
5NR C15 H21 SING N N 37 
5NR N16 H22 SING N N 38 
5NR N16 H23 SING N N 39 
# 
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 
5NR InChI            InChI                1.03  "InChI=1S/C14H22N2/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12,15H2" 
5NR InChIKey         InChI                1.03  PCNDXYHWLSHXMV-UHFFFAOYSA-N                                                          
5NR SMILES_CANONICAL CACTVS               3.385 "NCCN1CCC(CC1)Cc2ccccc2"                                                             
5NR SMILES           CACTVS               3.385 "NCCN1CCC(CC1)Cc2ccccc2"                                                             
5NR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CC2CCN(CC2)CCN"                                                           
5NR SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CC2CCN(CC2)CCN"                                                           
# 
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 
5NR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[4-(phenylmethyl)piperidin-1-yl]ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5NR "Create component" 2015-10-28 EBI  
5NR "Initial release"  2016-02-03 RCSB 
# 
