data_1PC
# 
_chem_comp.id                                    1PC 
_chem_comp.name                                  1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PHENCYCLIDINE 
_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                        243.387 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PC 
_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        2PCP 
_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 
1PC CP  CP  C 0 1 N N N 42.893 67.457 45.183 -3.514 0.000  0.390  CP  1PC 1  
1PC CA  CA  C 0 1 Y N N 44.792 64.280 42.007 0.687  -0.000 -1.092 CA  1PC 2  
1PC CB  CB  C 0 1 Y N N 45.225 65.093 40.947 1.868  0.002  -1.809 CB  1PC 3  
1PC CC  CC  C 0 1 Y N N 46.599 65.309 40.674 1.837  0.001  -3.191 CC  1PC 4  
1PC CD  CD  C 0 1 Y N N 47.596 64.685 41.487 0.625  -0.002 -3.856 CD  1PC 5  
1PC CE  CE  C 0 1 Y N N 47.162 63.881 42.540 -0.555 -0.005 -3.138 CE  1PC 6  
1PC CF  CF  C 0 1 Y N N 45.795 63.671 42.809 -0.525 -0.009 -1.756 CF  1PC 7  
1PC CG  CG  C 0 1 N N N 43.255 64.050 42.271 0.720  0.000  0.414  CG  1PC 8  
1PC CH  CH  C 0 1 N N N 42.402 64.283 40.913 1.455  1.248  0.907  CH  1PC 9  
1PC CI  CI  C 0 1 N N N 42.844 63.252 39.893 1.489  1.249  2.437  CI  1PC 10 
1PC CJ  CJ  C 0 1 N N N 42.403 61.810 40.388 2.219  -0.000 2.931  CJ  1PC 11 
1PC CK  CK  C 0 1 N N N 43.125 61.469 41.714 1.484  -1.248 2.439  CK  1PC 12 
1PC CL  CL  C 0 1 N N N 42.803 62.576 42.738 1.450  -1.249 0.909  CL  1PC 13 
1PC NM  NM  N 0 1 N N N 42.736 65.067 43.360 -0.653 0.004  0.935  NM  1PC 14 
1PC CN  CN  C 0 1 N N N 43.429 65.036 44.731 -1.316 -1.180 0.380  CN  1PC 15 
1PC CO  CO  C 0 1 N N N 42.773 66.036 45.685 -2.763 -1.242 0.875  CO  1PC 16 
1PC CQ  CQ  C 0 1 N N N 42.252 67.521 43.779 -2.763 1.250  0.859  CQ  1PC 17 
1PC CR  CR  C 0 1 N N N 42.759 66.475 42.831 -1.316 1.182  0.365  CR  1PC 18 
1PC HP1 1HP H 0 1 N N N 42.459 68.202 45.889 -3.567 -0.006 -0.698 HP1 1PC 19 
1PC HP2 2HP H 0 1 N N N 43.942 67.832 45.195 -4.522 0.003  0.806  HP2 1PC 20 
1PC HB  HB  H 0 1 N N N 44.464 65.575 40.310 2.815  0.004  -1.290 HB  1PC 21 
1PC HC  HC  H 0 1 N N N 46.891 65.959 39.832 2.760  0.003  -3.752 HC  1PC 22 
1PC HD  HD  H 0 1 N N N 48.675 64.820 41.305 0.601  -0.002 -4.935 HD  1PC 23 
1PC HE  HE  H 0 1 N N N 47.921 63.397 43.177 -1.503 -0.008 -3.657 HE  1PC 24 
1PC HF  HF  H 0 1 N N N 45.507 63.024 43.654 -1.448 -0.011 -1.195 HF  1PC 25 
1PC HH1 1HH H 0 1 N N N 41.301 64.268 41.089 2.475  1.246  0.521  HH1 1PC 26 
1PC HH2 2HH H 0 1 N N N 42.480 65.327 40.530 0.935  2.139  0.555  HH2 1PC 27 
1PC HI1 1HI H 0 1 N N N 42.469 63.481 38.868 2.013  2.138  2.788  HI1 1PC 28 
1PC HI2 2HI H 0 1 N N N 43.936 63.310 39.677 0.470  1.252  2.823  HI2 1PC 29 
1PC HJ1 1HJ H 0 1 N N N 41.295 61.717 40.477 3.238  -0.003 2.545  HJ1 1PC 30 
1PC HJ2 2HJ H 0 1 N N N 42.567 61.030 39.608 2.243  0.000  4.021  HJ2 1PC 31 
1PC HK1 1HK H 0 1 N N N 42.873 60.449 42.090 2.004  -2.139 2.791  HK1 1PC 32 
1PC HK2 2HK H 0 1 N N N 44.220 61.314 41.578 0.465  -1.246 2.825  HK2 1PC 33 
1PC HL1 1HL H 0 1 N N N 43.241 62.328 43.733 0.926  -2.138 0.558  HL1 1PC 34 
1PC HL2 2HL H 0 1 N N N 41.719 62.563 43.001 2.469  -1.252 0.523  HL2 1PC 35 
1PC HN1 1HN H 0 1 N N N 43.452 64.007 45.160 -0.785 -2.077 0.701  HN1 1PC 36 
1PC HN2 2HN H 0 1 N N N 44.527 65.205 44.644 -1.307 -1.125 -0.707 HN2 1PC 37 
1PC HO1 1HO H 0 1 N N N 43.178 65.935 46.718 -2.774 -1.273 1.964  HO1 1PC 38 
1PC HO2 2HO H 0 1 N N N 41.710 65.766 45.886 -3.245 -2.136 0.480  HO2 1PC 39 
1PC HQ1 1HQ H 0 1 N N N 41.140 67.477 43.853 -3.245 2.139  0.452  HQ1 1PC 40 
1PC HQ2 2HQ H 0 1 N N N 42.370 68.538 43.339 -2.774 1.294  1.948  HQ2 1PC 41 
1PC HR1 1HR H 0 1 N N N 43.785 66.737 42.482 -0.785 2.082  0.675  HR1 1PC 42 
1PC HR2 2HR H 0 1 N N N 42.204 66.531 41.865 -1.307 1.112  -0.721 HR2 1PC 43 
# 
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 
1PC CP CO  SING N N 1  
1PC CP CQ  SING N N 2  
1PC CP HP1 SING N N 3  
1PC CP HP2 SING N N 4  
1PC CA CB  DOUB Y N 5  
1PC CA CF  SING Y N 6  
1PC CA CG  SING N N 7  
1PC CB CC  SING Y N 8  
1PC CB HB  SING N N 9  
1PC CC CD  DOUB Y N 10 
1PC CC HC  SING N N 11 
1PC CD CE  SING Y N 12 
1PC CD HD  SING N N 13 
1PC CE CF  DOUB Y N 14 
1PC CE HE  SING N N 15 
1PC CF HF  SING N N 16 
1PC CG CH  SING N N 17 
1PC CG CL  SING N N 18 
1PC CG NM  SING N N 19 
1PC CH CI  SING N N 20 
1PC CH HH1 SING N N 21 
1PC CH HH2 SING N N 22 
1PC CI CJ  SING N N 23 
1PC CI HI1 SING N N 24 
1PC CI HI2 SING N N 25 
1PC CJ CK  SING N N 26 
1PC CJ HJ1 SING N N 27 
1PC CJ HJ2 SING N N 28 
1PC CK CL  SING N N 29 
1PC CK HK1 SING N N 30 
1PC CK HK2 SING N N 31 
1PC CL HL1 SING N N 32 
1PC CL HL2 SING N N 33 
1PC NM CN  SING N N 34 
1PC NM CR  SING N N 35 
1PC CN CO  SING N N 36 
1PC CN HN1 SING N N 37 
1PC CN HN2 SING N N 38 
1PC CO HO1 SING N N 39 
1PC CO HO2 SING N N 40 
1PC CQ CR  SING N N 41 
1PC CQ HQ1 SING N N 42 
1PC CQ HQ2 SING N N 43 
1PC CR HR1 SING N N 44 
1PC CR HR2 SING N N 45 
# 
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 
1PC SMILES           ACDLabs              10.04 c1ccccc1C3(N2CCCCC2)CCCCC3                                                                          
1PC InChI            InChI                1.02b InChI=1/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 
1PC InChIKey         InChI                1.02b JTJMJGYZQZDUJJ-UHFFFAOYAC                                                                           
1PC SMILES_CANONICAL CACTVS               3.341 C1CCN(CC1)C2(CCCCC2)c3ccccc3                                                                        
1PC SMILES           CACTVS               3.341 C1CCN(CC1)C2(CCCCC2)c3ccccc3                                                                        
1PC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2(CCCCC2)N3CCCCC3                                                                        
1PC SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2(CCCCC2)N3CCCCC3                                                                        
# 
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 
1PC "SYSTEMATIC NAME" ACDLabs              10.04 1-(1-phenylcyclohexyl)piperidine 
1PC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(1-phenylcyclohexyl)piperidine 
# 
