data_PPH
# 
_chem_comp.id                                    PPH 
_chem_comp.name                                  "[(1R)-1-amino-2-phenylethyl]phosphonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 N O3 P" 
_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                    2009-01-16 
_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                        201.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPH 
_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                1CGH 
_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 
PPH O1  O1  O 0 1 N N N 2.476  6.440  2.895  1.831  0.884  1.298  O1  PPH 1  
PPH P1  P1  P 0 1 N N N 2.574  5.957  1.485  1.524  0.568  -0.115 P1  PPH 2  
PPH O2  O2  O 0 1 N N N 3.950  5.990  0.805  2.794  0.936  -1.034 O2  PPH 3  
PPH C1  C1  C 0 1 N N R 1.941  4.354  1.406  1.152  -1.209 -0.274 C1  PPH 4  
PPH N1  N1  N 0 1 N N N 0.722  4.373  2.223  2.354  -1.991 0.047  N1  PPH 5  
PPH C2  C2  C 0 1 N N N 1.661  3.880  -0.050 0.027  -1.583 0.693  C2  PPH 6  
PPH C3  C3  C 0 1 Y N N 1.114  2.494  -0.103 -1.206 -0.781 0.363  C3  PPH 7  
PPH C4  C4  C 0 1 Y N N -0.283 2.267  -0.146 -2.130 -1.273 -0.539 C4  PPH 8  
PPH C5  C5  C 0 1 Y N N -0.801 0.958  -0.173 -3.260 -0.537 -0.841 C5  PPH 9  
PPH C6  C6  C 0 1 Y N N 0.071  -0.143 -0.159 -3.467 0.691  -0.241 C6  PPH 10 
PPH C7  C7  C 0 1 Y N N 1.461  0.064  -0.125 -2.543 1.183  0.662  C7  PPH 11 
PPH C8  C8  C 0 1 Y N N 1.978  1.372  -0.093 -1.414 0.445  0.968  C8  PPH 12 
PPH O3  O3  O 0 1 N N N 3.996  6.924  1.535  0.250  1.428  -0.592 O3  PPH 13 
PPH H1  H1  H 0 1 N N N 3.837  5.997  -0.138 3.049  1.868  -0.998 H1  PPH 14 
PPH H2  H2  H 0 1 N N N 2.675  3.627  1.785  0.841  -1.425 -1.296 H2  PPH 15 
PPH H3  H3  H 0 1 N N N 0.970  4.377  3.192  3.091  -1.810 -0.617 H3  PPH 16 
PPH H4  H4  H 0 1 N N N 0.192  5.194  2.011  2.663  -1.809 0.990  H4  PPH 17 
PPH H5  H5  H 0 1 N N N 0.927  4.562  -0.504 -0.196 -2.646 0.597  H5  PPH 18 
PPH H6  H6  H 0 1 N N N 2.616  3.886  -0.595 0.338  -1.367 1.714  H6  PPH 19 
PPH H7  H7  H 0 1 N N N -0.960 3.109  -0.158 -1.969 -2.232 -1.008 H7  PPH 20 
PPH H8  H8  H 0 1 N N N -1.869 0.801  -0.204 -3.982 -0.921 -1.547 H8  PPH 21 
PPH H9  H9  H 0 1 N N N -0.326 -1.147 -0.174 -4.349 1.267  -0.478 H9  PPH 22 
PPH H10 H10 H 0 1 N N N 2.133  -0.782 -0.123 -2.704 2.142  1.131  H10 PPH 23 
PPH H11 H11 H 0 1 N N N 3.047  1.522  -0.060 -0.694 0.827  1.676  H11 PPH 24 
PPH H12 H12 H 0 1 N N N 4.290  7.102  0.649  -0.009 1.272  -1.511 H12 PPH 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 
PPH O1 P1  DOUB N N 1  
PPH P1 O2  SING N N 2  
PPH P1 C1  SING N N 3  
PPH C1 N1  SING N N 4  
PPH C1 C2  SING N N 5  
PPH C2 C3  SING N N 6  
PPH C3 C4  DOUB N N 7  
PPH C4 C5  SING N N 8  
PPH C5 C6  DOUB N N 9  
PPH C6 C7  SING N N 10 
PPH C7 C8  DOUB N N 11 
PPH C3 C8  SING N N 12 
PPH P1 O3  SING N N 13 
PPH O2 H1  SING Y N 14 
PPH C1 H2  SING Y N 15 
PPH N1 H3  SING Y N 16 
PPH N1 H4  SING N N 17 
PPH C2 H5  SING Y N 18 
PPH C2 H6  SING N N 19 
PPH C4 H7  SING Y N 20 
PPH C5 H8  SING N N 21 
PPH C6 H9  SING Y N 22 
PPH C7 H10 SING N N 23 
PPH C8 H11 SING N N 24 
PPH O3 H12 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 
PPH SMILES           ACDLabs              10.04 O=P(O)(O)C(N)Cc1ccccc1                                                                             
PPH InChI            InChI                1.02b InChI=1/C8H12NO3P/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H2,10,11,12)/t8-/m1/s1/f/h10-11H 
PPH InChIKey         InChI                1.02b FQCNOURLMNHAQN-JKRQVWGBDT                                                                          
PPH SMILES_CANONICAL CACTVS               3.341 N[C@@H](Cc1ccccc1)[P](O)(O)=O                                                                      
PPH SMILES           CACTVS               3.341 N[CH](Cc1ccccc1)[P](O)(O)=O                                                                        
PPH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@H](N)P(=O)(O)O                                                                       
PPH SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(N)P(=O)(O)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 
PPH "SYSTEMATIC NAME" ACDLabs              10.04 "[(1R)-1-amino-2-phenylethyl]phosphonic acid"  
PPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-amino-2-phenyl-ethyl]phosphonic acid" 
# 
