data_HPH
# 
_chem_comp.id                                    HPH 
_chem_comp.name                                  PHENYLALANINDIOL 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         TPH 
_chem_comp.formula_weight                        167.205 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     HPH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1ODX 
_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 
HPH C   C   C 0 1 N N N -12.532 17.037 28.316 1.995  -1.994 2.103  C   HPH 1  
HPH O   O   O 0 1 N N N -12.281 16.635 26.960 1.784  -2.476 3.427  O   HPH 2  
HPH OXT OXT O 0 1 N Y N ?       ?      ?      3.184  -1.219 2.022  OXT HPH 3  
HPH CA  CA  C 0 1 N N S -12.549 15.761 29.167 0.779  -1.151 1.675  CA  HPH 4  
HPH N   N   N 0 1 N N N -12.246 15.889 30.602 0.631  0.001  2.576  N   HPH 5  
HPH CB  CB  C 0 1 N N N -13.956 15.100 28.970 0.878  -0.619 0.232  CB  HPH 6  
HPH CG  CG  C 0 1 Y N N -13.739 13.693 29.502 0.951  -1.709 -0.810 CG  HPH 7  
HPH CD1 CD1 C 0 1 Y N N -12.997 12.766 28.729 2.188  -2.199 -1.195 CD1 HPH 8  
HPH CD2 CD2 C 0 1 Y N N -14.172 13.382 30.795 -0.222 -2.199 -1.362 CD2 HPH 9  
HPH CE1 CE1 C 0 1 Y N N -12.763 11.506 29.280 2.255  -3.205 -2.158 CE1 HPH 10 
HPH CE2 CE2 C 0 1 Y N N -13.919 12.122 31.329 -0.155 -3.206 -2.325 CE2 HPH 11 
HPH CZ  CZ  C 0 1 Y N N -13.209 11.214 30.572 1.084  -3.709 -2.723 CZ  HPH 12 
HPH HC  H   H 0 1 N N N -11.809 17.801 28.687 2.094  -2.862 1.441  HC  HPH 13 
HPH HO  HO  H 0 1 N N N -12.270 17.425 26.432 2.308  -3.289 3.522  HO  HPH 14 
HPH HXT HXT H 0 1 N Y N -0.166  0.266  0.897  3.921  -1.838 1.888  HXT HPH 15 
HPH HA  HA  H 0 1 N N N -11.698 15.140 28.799 -0.124 -1.765 1.787  HA  HPH 16 
HPH H   1HN H 0 1 N N N -12.257 15.040 31.167 1.350  0.685  2.569  H   HPH 17 
HPH H2  2HN H 0 1 N Y N -12.873 16.577 31.017 -0.062 -0.056 3.284  H2  HPH 18 
HPH HB2 1HB H 0 1 N N N -14.802 15.652 29.440 1.741  0.053  0.129  HB2 HPH 19 
HPH HB3 2HB H 0 1 N N N -14.355 15.150 27.930 0.000  0.000  0.000  HB3 HPH 20 
HPH HD1 HD1 H 0 1 N N N -12.612 13.018 27.726 3.106  -1.812 -0.761 HD1 HPH 21 
HPH HD2 HD2 H 0 1 N N N -14.714 14.132 31.394 -1.191 -1.813 -1.058 HD2 HPH 22 
HPH HE1 HE1 H 0 1 N N N -12.225 10.741 28.694 3.219  -3.597 -2.468 HE1 HPH 23 
HPH HE2 HE2 H 0 1 N N N -14.275 11.847 32.336 -1.067 -3.598 -2.765 HE2 HPH 24 
HPH HZ  HZ  H 0 1 N N N -12.991 10.226 31.012 1.136  -4.493 -3.473 HZ  HPH 25 
# 
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 
HPH C   O   SING N N 1  
HPH C   OXT SING N N 2  
HPH C   CA  SING N N 3  
HPH C   HC  SING N N 4  
HPH O   HO  SING N N 5  
HPH OXT HXT SING N N 6  
HPH CA  N   SING N N 7  
HPH CA  CB  SING N N 8  
HPH CA  HA  SING N N 9  
HPH N   H   SING N N 10 
HPH N   H2  SING N N 11 
HPH CB  CG  SING N N 12 
HPH CB  HB2 SING N N 13 
HPH CB  HB3 SING N N 14 
HPH CG  CD1 DOUB Y N 15 
HPH CG  CD2 SING Y N 16 
HPH CD1 CE1 SING Y N 17 
HPH CD1 HD1 SING N N 18 
HPH CD2 CE2 DOUB Y N 19 
HPH CD2 HD2 SING N N 20 
HPH CE1 CZ  DOUB Y N 21 
HPH CE1 HE1 SING N N 22 
HPH CE2 CZ  SING Y N 23 
HPH CE2 HE2 SING N N 24 
HPH CZ  HZ  SING N N 25 
# 
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 
HPH SMILES           ACDLabs              10.04 "OC(O)C(N)Cc1ccccc1"                                                              
HPH InChI            InChI                1.02b "InChI=1/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1" 
HPH InChIKey         InChI                1.02b IFTWVTAUEXLCHB-QMMMGPOBBQ                                                         
HPH SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccccc1)C(O)O"                                                         
HPH SMILES           CACTVS               3.341 "N[CH](Cc1ccccc1)C(O)O"                                                           
HPH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(O)O)N"                                                       
HPH SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(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 
HPH "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-3-phenylpropane-1,1-diol"  
HPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-phenyl-propane-1,1-diol" 
# 
