data_PCH
# 
_chem_comp.id                                    PCH 
_chem_comp.name                                  "3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL" 
_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                    2011-06-04 
_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                     PCH 
_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        1E82 
_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 
PCH N    N    N 0 1 N N N 35.342 -8.855  2.005  -0.171 1.455  -0.877 N    PCH 1  
PCH CA   CA   C 0 1 N N S 36.214 -8.584  3.158  0.203  0.038  -0.972 CA   PCH 2  
PCH CB   CB   C 0 1 N N N 36.428 -7.087  3.335  1.017  -0.188 -2.247 CB   PCH 3  
PCH CG   CG   C 0 1 N N N 36.914 -6.357  2.085  0.177  0.200  -3.466 CG   PCH 4  
PCH CD1  CD1  C 0 1 N N N 38.263 -6.882  1.585  0.992  -0.027 -4.741 CD1  PCH 5  
PCH CD2  CD2  C 0 1 N N N 36.983 -4.844  2.337  -1.087 -0.659 -3.508 CD2  PCH 6  
PCH CE1  CE1  C 0 1 N N N 38.706 -6.137  0.321  0.152  0.361  -5.959 CE1  PCH 7  
PCH CE2  CE2  C 0 1 N N N 37.457 -4.077  1.103  -1.927 -0.270 -4.727 CE2  PCH 8  
PCH CZ   CZ   C 0 1 N N N 38.776 -4.627  0.559  -1.112 -0.498 -6.002 CZ   PCH 9  
PCH CH   CH   C 0 1 N N R 35.675 -9.242  4.420  1.043  -0.350 0.245  CH   PCH 10 
PCH OH   OH   O 0 1 N N N 34.525 -8.612  4.900  2.224  0.452  0.285  OH   PCH 11 
PCH CM   CM   C 0 1 N N N 35.602 -10.777 4.275  0.228  -0.123 1.520  CM   PCH 12 
PCH O1   O1   O 0 1 N N N 35.008 -11.358 5.437  1.013  -0.486 2.657  O1   PCH 13 
PCH C1   C1   C 0 1 Y N N 34.855 -12.684 5.357  0.242  -0.264 3.753  C1   PCH 14 
PCH C2   C2   C 0 1 Y N N 35.415 -13.247 4.224  0.727  -0.524 5.032  C2   PCH 15 
PCH C3   C3   C 0 1 Y N N 35.299 -14.630 4.067  -0.086 -0.285 6.120  C3   PCH 16 
PCH N4   N4   N 0 1 Y N N 34.665 -15.358 4.992  -1.310 0.181  5.958  N4   PCH 17 
PCH C5   C5   C 0 1 Y N N 34.116 -14.838 6.092  -1.805 0.440  4.763  C5   PCH 18 
PCH C6   C6   C 0 1 Y N N 34.205 -13.465 6.296  -1.051 0.234  3.626  C6   PCH 19 
PCH HN1  1HN  H 0 1 N N N 35.198 -9.857  1.886  0.689  1.982  -0.851 HN1  PCH 20 
PCH HN2  2HN  H 0 1 N N N 35.697 -8.421  1.153  -0.631 1.693  -1.743 HN2  PCH 21 
PCH HA   HA   H 0 1 N N N 37.212 -9.037  2.958  -0.698 -0.574 -1.003 HA   PCH 22 
PCH HB1  1HB  H 0 1 N N N 35.500 -6.607  3.725  1.918  0.424  -2.217 HB1  PCH 23 
PCH HB2  2HB  H 0 1 N N N 37.119 -6.894  4.188  1.295  -1.240 -2.318 HB2  PCH 24 
PCH HG   HG   H 0 1 N N N 36.169 -6.558  1.280  -0.100 1.251  -3.395 HG   PCH 25 
PCH HD11 1HD1 H 0 0 N N N 39.041 -6.840  2.381  1.893  0.585  -4.710 HD11 PCH 26 
PCH HD12 2HD1 H 0 0 N N N 38.242 -7.985  1.426  1.270  -1.078 -4.812 HD12 PCH 27 
PCH HD21 1HD2 H 0 0 N N N 36.007 -4.451  2.706  -0.809 -1.711 -3.579 HD21 PCH 28 
PCH HD22 2HD2 H 0 0 N N N 37.615 -4.610  3.225  -1.667 -0.497 -2.600 HD22 PCH 29 
PCH HE11 1HE1 H 0 0 N N N 39.671 -6.534  -0.070 -0.125 1.413  -5.888 HE11 PCH 30 
PCH HE12 2HE1 H 0 0 N N N 38.053 -6.383  -0.548 0.732  0.199  -6.867 HE12 PCH 31 
PCH HE21 1HE2 H 0 0 N N N 36.670 -4.055  0.312  -2.205 0.780  -4.656 HE21 PCH 32 
PCH HE22 2HE2 H 0 0 N N N 37.528 -2.983  1.308  -2.828 -0.883 -4.757 HE22 PCH 33 
PCH HCZ1 1HCZ H 0 0 N N N 39.631 -4.359  1.221  -1.711 -0.221 -6.869 HCZ1 PCH 34 
PCH HCZ2 2HCZ H 0 0 N N N 39.092 -4.084  -0.362 -0.834 -1.549 -6.073 HCZ2 PCH 35 
PCH HH   HH   H 0 1 N N N 36.409 -9.084  5.243  1.321  -1.401 0.174  HH   PCH 36 
PCH HO   HO   H 0 1 N N N 34.188 -9.022  5.687  1.934  1.373  0.347  HO   PCH 37 
PCH HM1  1HM  H 0 1 N N N 35.073 -11.081 3.341  -0.049 0.928  1.591  HM1  PCH 38 
PCH HM2  2HM  H 0 1 N N N 36.600 -11.221 4.052  -0.672 -0.735 1.489  HM2  PCH 39 
PCH HC2  HC2  H 0 1 N N N 35.931 -12.620 3.477  1.727  -0.907 5.171  HC2  PCH 40 
PCH HC3  HC3  H 0 1 N N N 35.717 -15.158 3.193  0.281  -0.484 7.115  HC3  PCH 41 
PCH HC5  HC5  H 0 1 N N N 33.610 -15.513 6.802  -2.812 0.821  4.674  HC5  PCH 42 
PCH HC6  HC6  H 0 1 N N N 33.764 -13.000 7.193  -1.463 0.447  2.650  HC6  PCH 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 
PCH N   CA   SING N N 1  
PCH N   HN1  SING N N 2  
PCH N   HN2  SING N N 3  
PCH CA  CB   SING N N 4  
PCH CA  CH   SING N N 5  
PCH CA  HA   SING N N 6  
PCH CB  CG   SING N N 7  
PCH CB  HB1  SING N N 8  
PCH CB  HB2  SING N N 9  
PCH CG  CD1  SING N N 10 
PCH CG  CD2  SING N N 11 
PCH CG  HG   SING N N 12 
PCH CD1 CE1  SING N N 13 
PCH CD1 HD11 SING N N 14 
PCH CD1 HD12 SING N N 15 
PCH CD2 CE2  SING N N 16 
PCH CD2 HD21 SING N N 17 
PCH CD2 HD22 SING N N 18 
PCH CE1 CZ   SING N N 19 
PCH CE1 HE11 SING N N 20 
PCH CE1 HE12 SING N N 21 
PCH CE2 CZ   SING N N 22 
PCH CE2 HE21 SING N N 23 
PCH CE2 HE22 SING N N 24 
PCH CZ  HCZ1 SING N N 25 
PCH CZ  HCZ2 SING N N 26 
PCH CH  OH   SING N N 27 
PCH CH  CM   SING N N 28 
PCH CH  HH   SING N N 29 
PCH OH  HO   SING N N 30 
PCH CM  O1   SING N N 31 
PCH CM  HM1  SING N N 32 
PCH CM  HM2  SING N N 33 
PCH O1  C1   SING N N 34 
PCH C1  C2   SING Y N 35 
PCH C1  C6   DOUB Y N 36 
PCH C2  C3   DOUB Y N 37 
PCH C2  HC2  SING N N 38 
PCH C3  N4   SING Y N 39 
PCH C3  HC3  SING N N 40 
PCH N4  C5   DOUB Y N 41 
PCH C5  C6   SING Y N 42 
PCH C5  HC5  SING N N 43 
PCH 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 
PCH SMILES           ACDLabs              10.04 "O(c1ccncc1)CC(O)C(N)CC2CCCCC2"                                                                                              
PCH SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC1CCCCC1)[C@@H](O)COc2ccncc2"                                                                                      
PCH SMILES           CACTVS               3.341 "N[CH](CC1CCCCC1)[CH](O)COc2ccncc2"                                                                                          
PCH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnccc1OC[C@@H]([C@H](CC2CCCCC2)N)O"                                                                                       
PCH SMILES           "OpenEye OEToolkits" 1.5.0 "c1cnccc1OCC(C(CC2CCCCC2)N)O"                                                                                                
PCH InChI            InChI                1.03  "InChI=1S/C15H24N2O2/c16-14(10-12-4-2-1-3-5-12)15(18)11-19-13-6-8-17-9-7-13/h6-9,12,14-15,18H,1-5,10-11,16H2/t14-,15-/m0/s1" 
PCH InChIKey         InChI                1.03  SCCSQJNTNWRNGV-GJZGRUSLSA-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 
PCH "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3S)-3-amino-4-cyclohexyl-1-(pyridin-4-yloxy)butan-2-ol" 
PCH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S)-3-amino-4-cyclohexyl-1-pyridin-4-yloxy-butan-2-ol"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PCH "Create component"  2000-09-25 RCSB 
PCH "Modify descriptor" 2011-06-04 RCSB 
# 
