data_PS0
# 
_chem_comp.id                                    PS0 
_chem_comp.name                                  3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-02-26 
_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                        165.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PS0 
_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        1FQX 
_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 
PS0 N   N   N 0 1 N N N -11.457 15.626 -6.914  -0.895 -1.055 1.158  N   PS0 1  
PS0 CA  CA  C 0 1 N N S -11.633 15.233 -8.313  0.343  -0.278 1.302  CA  PS0 2  
PS0 C   C   C 0 1 N N S -11.442 16.411 -9.317  0.484  0.193  2.750  C   PS0 3  
PS0 OS  OS  O 0 1 N N N -12.404 17.423 -9.080  -0.634 1.012  3.096  OS  PS0 4  
PS0 CB  CB  C 0 1 N N N -13.024 14.603 -8.494  0.294  0.936  0.372  CB  PS0 5  
PS0 CG  CG  C 0 1 Y N N -13.316 13.473 -7.531  0.156  0.471  -1.054 CG  PS0 6  
PS0 CD1 CD1 C 0 1 Y N N -13.688 13.733 -6.210  -1.099 0.291  -1.603 CD1 PS0 7  
PS0 CD2 CD2 C 0 1 Y N N -13.179 12.149 -7.934  1.284  0.231  -1.815 CD2 PS0 8  
PS0 CE1 CE1 C 0 1 Y N N -13.916 12.685 -5.305  -1.226 -0.134 -2.912 CE1 PS0 9  
PS0 CE2 CE2 C 0 1 Y N N -13.403 11.097 -7.041  1.157  -0.198 -3.123 CE2 PS0 10 
PS0 CZ  CZ  C 0 1 Y N N -13.770 11.365 -5.726  -0.098 -0.379 -3.672 CZ  PS0 11 
PS0 CM  CM  C 0 1 N N N -10.018 17.008 -9.197  0.533  -1.021 3.679  CM  PS0 12 
PS0 H   H   H 0 1 N N N -11.581 14.855 -6.257  -1.654 -0.440 1.410  H   PS0 13 
PS0 HN2 HN2 H 0 1 N N N -12.070 16.405 -6.677  -0.999 -1.255 0.174  HN2 PS0 14 
PS0 HA  HA  H 0 1 N N N -10.833 14.491 -8.547  1.197  -0.903 1.038  HA  PS0 15 
PS0 HC  HC  H 0 1 N N N -11.578 16.010 -10.348 1.403  0.769  2.857  HC  PS0 16 
PS0 HOS HOS H 0 1 N N N -12.287 18.140 -9.691  -1.425 0.465  2.988  HOS PS0 17 
PS0 HB1 1HB H 0 1 N N N -13.818 15.383 -8.435  -0.558 1.561  0.636  HB1 PS0 18 
PS0 HB2 2HB H 0 1 N N N -13.168 14.267 -9.547  1.213  1.512  0.479  HB2 PS0 19 
PS0 HD1 HD1 H 0 1 N N N -13.803 14.778 -5.877  -1.981 0.483  -1.009 HD1 PS0 20 
PS0 HD2 HD2 H 0 1 N N N -12.888 11.930 -8.975  2.265  0.373  -1.386 HD2 PS0 21 
PS0 HE1 HE1 H 0 1 N N N -14.209 12.898 -4.263  -2.207 -0.276 -3.341 HE1 PS0 22 
PS0 HE2 HE2 H 0 1 N N N -13.289 10.051 -7.375  2.039  -0.390 -3.716 HE2 PS0 23 
PS0 HZ  HZ  H 0 1 N N N -13.944 10.535 -5.020  -0.197 -0.713 -4.694 HZ  PS0 24 
PS0 HM1 HM1 H 0 1 N N N -9.881  17.850 -9.914  0.633  -0.685 4.712  HM1 PS0 25 
PS0 HM2 HM2 H 0 1 N N N -9.785  17.315 -8.150  -0.385 -1.597 3.573  HM2 PS0 26 
PS0 HM3 HM3 H 0 1 N N N -9.231  16.227 -9.321  1.386  -1.646 3.416  HM3 PS0 27 
# 
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 
PS0 N   CA  SING N N 1  
PS0 N   H   SING N N 2  
PS0 N   HN2 SING N N 3  
PS0 CA  C   SING N N 4  
PS0 CA  CB  SING N N 5  
PS0 CA  HA  SING N N 6  
PS0 C   OS  SING N N 7  
PS0 C   CM  SING N N 8  
PS0 C   HC  SING N N 9  
PS0 OS  HOS SING N N 10 
PS0 CB  CG  SING N N 11 
PS0 CB  HB1 SING N N 12 
PS0 CB  HB2 SING N N 13 
PS0 CG  CD1 DOUB Y N 14 
PS0 CG  CD2 SING Y N 15 
PS0 CD1 CE1 SING Y N 16 
PS0 CD1 HD1 SING N N 17 
PS0 CD2 CE2 DOUB Y N 18 
PS0 CD2 HD2 SING N N 19 
PS0 CE1 CZ  DOUB Y N 20 
PS0 CE1 HE1 SING N N 21 
PS0 CE2 CZ  SING Y N 22 
PS0 CE2 HE2 SING N N 23 
PS0 CZ  HZ  SING N N 24 
PS0 CM  HM1 SING N N 25 
PS0 CM  HM2 SING N N 26 
PS0 CM  HM3 SING N N 27 
# 
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 
PS0 SMILES           ACDLabs              10.04 OC(C(N)Cc1ccccc1)C                                                                    
PS0 InChI            InChI                1.02b InChI=1/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10-/m0/s1 
PS0 InChIKey         InChI                1.02b SMZUMFSKQVVOOV-WPRPVWTQBI                                                             
PS0 SMILES_CANONICAL CACTVS               3.341 C[C@H](O)[C@@H](N)Cc1ccccc1                                                           
PS0 SMILES           CACTVS               3.341 C[CH](O)[CH](N)Cc1ccccc1                                                              
PS0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]([C@H](Cc1ccccc1)N)O                                                           
PS0 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(Cc1ccccc1)N)O                                                                    
# 
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 
PS0 "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3S)-3-amino-4-phenylbutan-2-ol  
PS0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3S)-3-amino-4-phenyl-butan-2-ol 
# 
