data_PDH
# 
_chem_comp.id                                    PDH 
_chem_comp.name                                  (2S)-2-AMINO-3-PHENYL-1-PROPANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         D-PHENYLALANINOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-16 
_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                        151.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PDH 
_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        ? 
_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 
PDH C   C   C 0 1 N N N 23.559 -0.911 -1.187 -0.356 -0.418 -3.015 C   PDH 1  
PDH O   O   O 0 1 N N N 23.367 -0.885 -2.591 -0.107 0.629  -3.954 O   PDH 2  
PDH CA  CA  C 0 1 N N R 24.612 0.178  -0.736 -0.159 0.113  -1.594 CA  PDH 3  
PDH N   N   N 0 1 N N N 24.023 0.828  0.500  1.219  0.593  -1.437 N   PDH 4  
PDH CB  CB  C 0 1 N N N 25.380 1.011  -1.727 -0.426 -1.008 -0.588 CB  PDH 5  
PDH CG  CG  C 0 1 Y N N 26.851 1.166  -1.424 -0.232 -0.485 0.810  CG  PDH 6  
PDH CD1 CD1 C 0 1 Y N N 27.289 2.090  -0.482 -1.298 0.068  1.495  CD1 PDH 7  
PDH CD2 CD2 C 0 1 Y N N 27.792 0.384  -2.085 1.009  -0.563 1.412  CD2 PDH 8  
PDH CE1 CE1 C 0 1 Y N N 28.641 2.231  -0.205 -1.120 0.548  2.779  CE1 PDH 9  
PDH CE2 CE2 C 0 1 Y N N 29.144 0.521  -1.813 1.188  -0.079 2.694  CE2 PDH 10 
PDH CZ  CZ  C 0 1 Y N N 29.569 1.445  -0.872 0.122  0.475  3.379  CZ  PDH 11 
PDH H1  H1  H 0 1 N N N 22.613 -0.717 -0.704 0.337  -1.240 -3.195 H1  PDH 12 
PDH H2  H2  H 0 1 N N N 23.914 -1.890 -0.903 -1.379 -0.774 -3.131 H2  PDH 13 
PDH HO  HO  H 0 1 N N N 22.456 -1.111 -2.794 -0.241 0.253  -4.835 HO  PDH 14 
PDH HA  HA  H 0 1 N N N 25.447 -0.248 -0.516 -0.852 0.934  -1.414 HA  PDH 15 
PDH HN  HN  H 0 1 N N N 23.063 1.023  0.523  1.823  -0.196 -1.612 HN  PDH 16 
PDH H   H   H 0 1 N N N 24.617 1.059  1.296  1.383  1.253  -2.183 H   PDH 17 
PDH HB1 1HB H 0 1 N N N 24.945 2.000  -1.760 -1.450 -1.365 -0.705 HB1 PDH 18 
PDH HB2 2HB H 0 1 N N N 25.294 0.558  -2.703 0.266  -1.830 -0.768 HB2 PDH 19 
PDH HD1 HD1 H 0 1 N N N 26.567 2.701  0.038  -2.270 0.125  1.027  HD1 PDH 20 
PDH HD2 HD2 H 0 1 N N N 27.460 -0.336 -2.819 1.842  -0.996 0.877  HD2 PDH 21 
PDH HE1 HE1 H 0 1 N N N 28.971 2.952  0.528  -1.953 0.981  3.314  HE1 PDH 22 
PDH HE2 HE2 H 0 1 N N N 29.865 -0.092 -2.333 2.159  -0.136 3.162  HE2 PDH 23 
PDH HZ  HZ  H 0 1 N N N 30.622 1.553  -0.658 0.261  0.850  4.381  HZ  PDH 24 
# 
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 
PDH C   O   SING N N 1  
PDH C   CA  SING N N 2  
PDH C   H1  SING N N 3  
PDH C   H2  SING N N 4  
PDH O   HO  SING N N 5  
PDH CA  N   SING N N 6  
PDH CA  CB  SING N N 7  
PDH CA  HA  SING N N 8  
PDH N   HN  SING N N 9  
PDH N   H   SING N N 10 
PDH CB  CG  SING N N 11 
PDH CB  HB1 SING N N 12 
PDH CB  HB2 SING N N 13 
PDH CG  CD1 DOUB Y N 14 
PDH CG  CD2 SING Y N 15 
PDH CD1 CE1 SING Y N 16 
PDH CD1 HD1 SING N N 17 
PDH CD2 CE2 DOUB Y N 18 
PDH CD2 HD2 SING N N 19 
PDH CE1 CZ  DOUB Y N 20 
PDH CE1 HE1 SING N N 21 
PDH CE2 CZ  SING Y N 22 
PDH CE2 HE2 SING N N 23 
PDH CZ  HZ  SING N N 24 
# 
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 
PDH SMILES           ACDLabs              10.04 OCC(N)Cc1ccccc1                                                          
PDH InChI            InChI                1.02b InChI=1/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m1/s1 
PDH InChIKey         InChI                1.02b STVVMTBJNDTZBF-SECBINFHBC                                                
PDH SMILES_CANONICAL CACTVS               3.341 N[C@@H](CO)Cc1ccccc1                                                     
PDH SMILES           CACTVS               3.341 N[CH](CO)Cc1ccccc1                                                       
PDH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@H](CO)N                                                    
PDH SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(CO)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 
PDH "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2-amino-3-phenylpropan-1-ol  
PDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-amino-3-phenyl-propan-1-ol 
# 
