data_TPH
# 
_chem_comp.id                                    TPH 
_chem_comp.name                                  "2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GROUP" 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      HPH 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        167.205 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     TPH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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 
TPH N   N   N 0 1 N N N 50.987 19.215 -8.144  1.041  1.648  0.415  N   TPH 1  
TPH CA  CA  C 0 1 N N S 50.823 18.698 -6.807  1.285  0.215  0.202  CA  TPH 2  
TPH C   C   C 0 1 N N N 51.991 19.071 -5.901  2.740  0.003  -0.221 C   TPH 3  
TPH O1  O1  O 0 1 N N N 53.244 18.490 -6.485  3.610  0.487  0.803  O1  TPH 4  
TPH O2  O2  O 0 1 N N N 52.069 20.568 -5.878  2.977  -1.391 -0.428 O2  TPH 5  
TPH CB  CB  C 0 1 N N N 50.654 17.171 -6.910  0.353  -0.304 -0.895 CB  TPH 6  
TPH CG  CG  C 0 1 Y N N 49.364 16.802 -7.596  -1.076 -0.208 -0.427 CG  TPH 7  
TPH CD1 CD1 C 0 1 Y N N 48.171 16.770 -6.867  -1.807 0.939  -0.670 CD1 TPH 8  
TPH CD2 CD2 C 0 1 Y N N 49.313 16.549 -8.969  -1.658 -1.270 0.241  CD2 TPH 9  
TPH CE1 CE1 C 0 1 Y N N 46.959 16.470 -7.473  -3.118 1.027  -0.241 CE1 TPH 10 
TPH CE2 CE2 C 0 1 Y N N 48.101 16.245 -9.592  -2.969 -1.182 0.670  CE2 TPH 11 
TPH CZ  CZ  C 0 1 Y N N 46.928 16.206 -8.844  -3.698 -0.033 0.431  CZ  TPH 12 
TPH H   1NH H 0 1 N N N 51.025 20.214 -8.113  1.212  2.173  -0.430 H   TPH 13 
TPH H2  2NH H 0 1 N Y N 51.836 18.861 -8.536  0.105  1.808  0.757  H2  TPH 14 
TPH HA  HA  H 0 1 N N N 49.932 19.148 -6.345  1.093  -0.327 1.128  HA  TPH 15 
TPH HC  HC  H 0 1 N N N 51.863 18.684 -4.879  2.931  0.545  -1.147 HC  TPH 16 
TPH HO1 HO1 H 0 1 N N N 53.131 18.367 -7.420  4.550  0.385  0.602  HO1 TPH 17 
TPH HO2 HO2 H 0 1 N N N 52.085 20.871 -4.978  2.826  -1.936 0.356  HO2 TPH 18 
TPH HB2 1HB H 0 1 N N N 51.494 16.760 -7.490  0.482  0.296  -1.795 HB2 TPH 19 
TPH HB3 2HB H 0 1 N N N 50.635 16.756 -5.892  0.595  -1.344 -1.114 HB3 TPH 20 
TPH HD1 HD1 H 0 1 N N N 48.193 16.984 -5.809  -1.354 1.767  -1.195 HD1 TPH 21 
TPH HD2 HD2 H 0 1 N N N 50.220 16.589 -9.554  -1.088 -2.168 0.426  HD2 TPH 22 
TPH HE1 HE1 H 0 1 N N N 46.050 16.441 -6.891  -3.690 1.924  -0.430 HE1 TPH 23 
TPH HE2 HE2 H 0 1 N N N 48.074 16.041 -10.652 -3.423 -2.012 1.191  HE2 TPH 24 
TPH HZ  HZ  H 0 1 N N N 45.990 15.971 -9.326  -4.723 0.036  0.767  HZ  TPH 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 
TPH N   CA  SING N N 1  
TPH N   H   SING N N 2  
TPH N   H2  SING N N 3  
TPH CA  C   SING N N 4  
TPH CA  CB  SING N N 5  
TPH CA  HA  SING N N 6  
TPH C   O1  SING N N 7  
TPH C   O2  SING N N 8  
TPH C   HC  SING N N 9  
TPH O1  HO1 SING N N 10 
TPH O2  HO2 SING N N 11 
TPH CB  CG  SING N N 12 
TPH CB  HB2 SING N N 13 
TPH CB  HB3 SING N N 14 
TPH CG  CD1 DOUB Y N 15 
TPH CG  CD2 SING Y N 16 
TPH CD1 CE1 SING Y N 17 
TPH CD1 HD1 SING N N 18 
TPH CD2 CE2 DOUB Y N 19 
TPH CD2 HD2 SING N N 20 
TPH CE1 CZ  DOUB Y N 21 
TPH CE1 HE1 SING N N 22 
TPH CE2 CZ  SING Y N 23 
TPH CE2 HE2 SING N N 24 
TPH 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 
TPH SMILES           ACDLabs              10.04 "OC(O)C(N)Cc1ccccc1"                                                              
TPH 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" 
TPH InChIKey         InChI                1.02b IFTWVTAUEXLCHB-QMMMGPOBBQ                                                         
TPH SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccccc1)C(O)O"                                                         
TPH SMILES           CACTVS               3.341 "N[CH](Cc1ccccc1)C(O)O"                                                           
TPH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(O)O)N"                                                       
TPH 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 
TPH "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-3-phenylpropane-1,1-diol"  
TPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-phenyl-propane-1,1-diol" 
# 
