data_CPY
# 
_chem_comp.id                                    CPY 
_chem_comp.name                                  1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUTYL)PYRIDIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H24 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-25 
_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                        264.363 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CPY 
_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        1E81 
_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 
CPY N    N    N 0 1 N N N 35.096 -8.804  2.024  0.974  1.575  -0.914 N    CPY 1  
CPY CA   CA   C 0 1 N N S 35.923 -8.514  3.192  0.084  0.415  -0.767 CA   CPY 2  
CPY CB   CB   C 0 1 N N N 36.003 -7.020  3.430  0.484  -0.665 -1.773 CB   CPY 3  
CPY CG   CG   C 0 1 N N N 37.020 -6.252  2.585  0.366  -0.109 -3.193 CG   CPY 4  
CPY CD1  CD1  C 0 1 N N N 36.511 -4.865  2.190  0.766  -1.190 -4.199 CD1  CPY 5  
CPY CD2  CD2  C 0 1 N N N 37.485 -7.045  1.363  -1.078 0.320  -3.454 CD2  CPY 6  
CPY CE1  CE1  C 0 1 N N N 37.570 -4.085  1.407  0.648  -0.634 -5.620 CE1  CPY 7  
CPY CE2  CE2  C 0 1 N N N 38.541 -6.272  0.571  -1.196 0.876  -4.875 CE2  CPY 8  
CPY CZ   CZ   C 0 1 N N N 38.058 -4.872  0.190  -0.796 -0.204 -5.881 CZ   CPY 9  
CPY CH   CH   C 0 1 N N S 35.406 -9.281  4.420  0.202  -0.140 0.653  CH   CPY 10 
CPY OH   OH   O 0 1 N N N 34.271 -8.623  4.972  1.551  -0.541 0.897  OH   CPY 11 
CPY CM   CM   C 0 1 N N N 35.088 -10.733 4.121  -0.197 0.941  1.658  CM   CPY 12 
CPY N1   N1   N 0 1 Y N N 35.395 -11.828 4.932  -0.085 0.408  3.019  N1   CPY 13 
CPY C2   C2   C 0 1 Y N N 36.665 -12.446 4.962  -1.146 -0.192 3.588  C2   CPY 14 
CPY O2   O2   O 0 1 N N N 37.569 -11.951 4.288  -2.194 -0.294 2.970  O2   CPY 15 
CPY C3   C3   C 0 1 Y N N 36.915 -13.555 5.732  -1.046 -0.711 4.890  C3   CPY 16 
CPY C4   C4   C 0 1 Y N N 35.917 -14.133 6.500  0.130  -0.588 5.569  C4   CPY 17 
CPY C5   C5   C 0 1 Y N N 34.653 -13.560 6.478  1.215  0.047  4.950  C5   CPY 18 
CPY C6   C6   C 0 1 Y N N 34.392 -12.457 5.716  1.086  0.532  3.692  C6   CPY 19 
CPY HN1  1HN  H 0 1 N N N 35.042 -9.809  1.863  1.911  1.246  -0.734 HN1  CPY 20 
CPY HN2  2HN  H 0 1 N N N 35.421 -8.305  1.195  0.943  1.843  -1.887 HN2  CPY 21 
CPY HA   HA   H 0 1 N N N 36.963 -8.867  3.001  -0.945 0.722  -0.953 HA   CPY 22 
CPY HB1  1HB  H 0 1 N N N 34.992 -6.565  3.308  1.513  -0.971 -1.587 HB1  CPY 23 
CPY HB2  2HB  H 0 1 N N N 36.185 -6.820  4.511  -0.176 -1.525 -1.663 HB2  CPY 24 
CPY HG   HG   H 0 1 N N N 37.913 -6.105  3.235  1.027  0.750  -3.303 HG   CPY 25 
CPY HD11 1HD1 H 0 0 N N N 35.550 -4.926  1.628  1.796  -1.497 -4.013 HD11 CPY 26 
CPY HD12 2HD1 H 0 0 N N N 36.154 -4.292  3.077  0.106  -2.050 -4.090 HD12 CPY 27 
CPY HD21 1HD2 H 0 0 N N N 37.847 -8.060  1.647  -1.738 -0.539 -3.345 HD21 CPY 28 
CPY HD22 2HD2 H 0 0 N N N 36.626 -7.344  0.717  -1.363 1.091  -2.738 HD22 CPY 29 
CPY HE11 1HE1 H 0 0 N N N 37.201 -3.073  1.117  1.309  0.225  -5.729 HE11 CPY 30 
CPY HE12 2HE1 H 0 0 N N N 38.418 -3.778  2.062  0.933  -1.404 -6.336 HE12 CPY 31 
CPY HE21 1HE2 H 0 0 N N N 39.509 -6.230  1.121  -0.535 1.737  -4.984 HE21 CPY 32 
CPY HE22 2HE2 H 0 0 N N N 38.873 -6.844  -0.326 -2.225 1.183  -5.061 HE22 CPY 33 
CPY HCZ1 1HCZ H 0 0 N N N 37.276 -4.915  -0.604 -0.879 0.191  -6.893 HCZ1 CPY 34 
CPY HCZ2 2HCZ H 0 0 N N N 38.843 -4.310  -0.367 -1.456 -1.064 -5.771 HCZ2 CPY 35 
CPY HH   HH   H 0 1 N N N 36.232 -9.285  5.168  -0.458 -1.000 0.762  HH   CPY 36 
CPY HO   HO   H 0 1 N N N 33.951 -9.097  5.730  2.101  0.246  0.790  HO   CPY 37 
CPY HM1  1HM  H 0 1 N N N 33.990 -10.781 3.931  0.462  1.801  1.549  HM1  CPY 38 
CPY HM2  2HM  H 0 1 N N N 35.528 -10.950 3.120  -1.227 1.247  1.472  HM2  CPY 39 
CPY HC3  HC3  H 0 1 N N N 37.930 -13.986 5.733  -1.893 -1.198 5.350  HC3  CPY 40 
CPY HC4  HC4  H 0 1 N N N 36.123 -15.026 7.113  0.225  -0.978 6.572  HC4  CPY 41 
CPY HC5  HC5  H 0 1 N N N 33.836 -13.991 7.080  2.153  0.151  5.476  HC5  CPY 42 
CPY HC6  HC6  H 0 1 N N N 33.359 -12.069 5.734  1.925  1.021  3.220  HC6  CPY 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 
CPY N   CA   SING N N 1  
CPY N   HN1  SING N N 2  
CPY N   HN2  SING N N 3  
CPY CA  CB   SING N N 4  
CPY CA  CH   SING N N 5  
CPY CA  HA   SING N N 6  
CPY CB  CG   SING N N 7  
CPY CB  HB1  SING N N 8  
CPY CB  HB2  SING N N 9  
CPY CG  CD1  SING N N 10 
CPY CG  CD2  SING N N 11 
CPY CG  HG   SING N N 12 
CPY CD1 CE1  SING N N 13 
CPY CD1 HD11 SING N N 14 
CPY CD1 HD12 SING N N 15 
CPY CD2 CE2  SING N N 16 
CPY CD2 HD21 SING N N 17 
CPY CD2 HD22 SING N N 18 
CPY CE1 CZ   SING N N 19 
CPY CE1 HE11 SING N N 20 
CPY CE1 HE12 SING N N 21 
CPY CE2 CZ   SING N N 22 
CPY CE2 HE21 SING N N 23 
CPY CE2 HE22 SING N N 24 
CPY CZ  HCZ1 SING N N 25 
CPY CZ  HCZ2 SING N N 26 
CPY CH  OH   SING N N 27 
CPY CH  CM   SING N N 28 
CPY CH  HH   SING N N 29 
CPY OH  HO   SING N N 30 
CPY CM  N1   SING N N 31 
CPY CM  HM1  SING N N 32 
CPY CM  HM2  SING N N 33 
CPY N1  C2   SING Y N 34 
CPY N1  C6   SING Y N 35 
CPY C2  O2   DOUB N N 36 
CPY C2  C3   SING Y N 37 
CPY C3  C4   DOUB Y N 38 
CPY C3  HC3  SING N N 39 
CPY C4  C5   SING Y N 40 
CPY C4  HC4  SING N N 41 
CPY C5  C6   DOUB Y N 42 
CPY C5  HC5  SING N N 43 
CPY C6  HC6  SING N N 44 
# 
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 
CPY SMILES           ACDLabs              10.04 O=C1C=CC=CN1CC(O)C(N)CC2CCCCC2                                                                                                 
CPY InChI            InChI                1.02b InChI=1/C15H24N2O2/c16-13(10-12-6-2-1-3-7-12)14(18)11-17-9-5-4-8-15(17)19/h4-5,8-9,12-14,18H,1-3,6-7,10-11,16H2/t13-,14-/m0/s1 
CPY InChIKey         InChI                1.02b HPKPZSBYICLNNF-KBPBESRZBE                                                                                                      
CPY SMILES_CANONICAL CACTVS               3.341 N[C@@H](CC1CCCCC1)[C@@H](O)CN2C=CC=CC2=O                                                                                       
CPY SMILES           CACTVS               3.341 N[CH](CC1CCCCC1)[CH](O)CN2C=CC=CC2=O                                                                                           
CPY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)C[C@@H]([C@H](CN2C=CC=CC2=O)O)N                                                                                      
CPY SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CC(C(CN2C=CC=CC2=O)O)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 
CPY "SYSTEMATIC NAME" ACDLabs              10.04 1-[(2S,3S)-3-amino-4-cyclohexyl-2-hydroxybutyl]pyridin-2(1H)-one 
CPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(2S,3S)-3-amino-4-cyclohexyl-2-hydroxy-butyl]pyridin-2-one    
# 
