data_HPF
# 
_chem_comp.id                                    HPF 
_chem_comp.name                                  "1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-09 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        279.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HPF 
_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        1TJP 
_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 
HPF C1   C1   C 0 1 Y N N 52.225 25.477 14.792 -5.459 -0.064 0.393  C1   HPF 1  
HPF C2   C2   C 0 1 Y N N 51.632 24.149 14.788 -5.447 1.305  0.584  C2   HPF 2  
HPF C3   C3   C 0 1 Y N N 50.220 24.130 15.082 -4.270 2.017  0.441  C3   HPF 3  
HPF C4   C4   C 0 1 Y N N 49.430 25.279 15.340 -3.099 1.362  0.107  C4   HPF 4  
HPF C5   C5   C 0 1 Y N N 50.082 26.524 15.317 -3.104 -0.011 -0.086 C5   HPF 5  
HPF C6   C6   C 0 1 Y N N 51.438 26.630 15.060 -4.291 -0.727 0.052  C6   HPF 6  
HPF O7   O7   O 0 1 N N N 52.034 27.857 15.060 -4.301 -2.074 -0.136 O7   HPF 7  
HPF N8   N8   N 0 1 N N N 49.305 27.745 15.581 -1.919 -0.676 -0.425 N8   HPF 8  
HPF C9   C9   C 0 1 N N R 48.196 28.058 14.647 -0.673 0.079  -0.576 C9   HPF 9  
HPF C10  C10  C 0 1 N N R 48.599 28.051 13.164 0.501  -0.772 -0.085 C10  HPF 10 
HPF C11  C11  C 0 1 N N N 47.448 28.347 12.237 1.785  0.060  -0.126 C11  HPF 11 
HPF O12  O12  O 0 1 N N N 47.916 28.060 10.877 2.898  -0.766 0.220  O12  HPF 12 
HPF P13  P13  P 0 1 N N N 48.244 29.342 9.952  4.208  0.168  0.157  P13  HPF 13 
HPF O14  O14  O 0 1 N N N 46.886 30.214 9.877  5.488  -0.667 0.664  O14  HPF 14 
HPF O15  O15  O 0 1 N N N 49.472 30.197 10.613 4.450  0.652  -1.359 O15  HPF 15 
HPF O16  O16  O 0 1 N N N 48.594 28.701 8.656  4.014  1.349  1.027  O16  HPF 16 
HPF O17  O17  O 0 1 N N N 47.110 27.164 14.871 -0.480 0.409  -1.953 O17  HPF 17 
HPF O18  O18  O 0 1 N N N 49.538 29.163 13.086 0.252  -1.199 1.255  O18  HPF 18 
HPF H1   H1   H 0 1 N N N 53.300 25.613 14.586 -6.380 -0.617 0.506  H1   HPF 19 
HPF H2   H2   H 0 1 N N N 52.206 23.231 14.579 -6.359 1.820  0.846  H2   HPF 20 
HPF H3   H3   H 0 1 N N N 49.702 23.157 15.112 -4.265 3.086  0.592  H3   HPF 21 
HPF H4   H4   H 0 1 N N N 48.350 25.207 15.551 -2.181 1.920  -0.004 H4   HPF 22 
HPF HO7  HO7  H 0 1 N N N 51.508 28.628 15.239 -4.494 -2.224 -1.072 HO7  HPF 23 
HPF HN8  HN8  H 0 1 N N N 49.937 28.544 15.637 -1.924 -1.637 -0.559 HN8  HPF 24 
HPF H9   H9   H 0 1 N N N 47.888 29.107 14.868 -0.729 0.994  0.013  H9   HPF 25 
HPF H10  H10  H 0 1 N N N 48.994 27.054 12.857 0.612  -1.644 -0.730 H10  HPF 26 
HPF H111 1H11 H 0 0 N N N 47.043 29.379 12.354 1.927  0.459  -1.130 H111 HPF 27 
HPF H112 2H11 H 0 0 N N N 46.515 27.799 12.506 1.708  0.882  0.585  H112 HPF 28 
HPF H14  H14  H 0 1 N N N 47.079 30.968 9.333  6.248  -0.073 0.611  H14  HPF 29 
HPF H15  H15  H 0 1 N N N 49.665 30.951 10.069 4.571  -0.146 -1.891 H15  HPF 30 
HPF H17  H17  H 0 1 N N N 46.400 27.365 14.273 -0.435 -0.427 -2.437 H17  HPF 31 
HPF H18  H18  H 0 1 N N N 49.787 29.159 12.169 0.160  -0.399 1.791  H18  HPF 32 
# 
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 
HPF C1  C2   DOUB Y N 1  
HPF C1  C6   SING Y N 2  
HPF C1  H1   SING N N 3  
HPF C2  C3   SING Y N 4  
HPF C2  H2   SING N N 5  
HPF C3  C4   DOUB Y N 6  
HPF C3  H3   SING N N 7  
HPF C4  C5   SING Y N 8  
HPF C4  H4   SING N N 9  
HPF C5  C6   DOUB Y N 10 
HPF C5  N8   SING N N 11 
HPF C6  O7   SING N N 12 
HPF O7  HO7  SING N N 13 
HPF N8  C9   SING N N 14 
HPF N8  HN8  SING N N 15 
HPF C9  C10  SING N N 16 
HPF C9  O17  SING N N 17 
HPF C9  H9   SING N N 18 
HPF C10 C11  SING N N 19 
HPF C10 O18  SING N N 20 
HPF C10 H10  SING N N 21 
HPF C11 O12  SING N N 22 
HPF C11 H111 SING N N 23 
HPF C11 H112 SING N N 24 
HPF O12 P13  SING N N 25 
HPF P13 O14  SING N N 26 
HPF P13 O15  SING N N 27 
HPF P13 O16  DOUB N N 28 
HPF O14 H14  SING N N 29 
HPF O15 H15  SING N N 30 
HPF O17 H17  SING N N 31 
HPF O18 H18  SING N N 32 
# 
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 
HPF SMILES           ACDLabs              10.04 "O=P(O)(O)OCC(O)C(O)Nc1ccccc1O"                                                                                
HPF SMILES_CANONICAL CACTVS               3.341 "O[C@H](CO[P](O)(O)=O)[C@@H](O)Nc1ccccc1O"                                                                     
HPF SMILES           CACTVS               3.341 "O[CH](CO[P](O)(O)=O)[CH](O)Nc1ccccc1O"                                                                        
HPF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N[C@@H]([C@@H](COP(=O)(O)O)O)O)O"                                                                  
HPF SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)NC(C(COP(=O)(O)O)O)O)O"                                                                            
HPF InChI            InChI                1.03  "InChI=1S/C9H14NO7P/c11-7-4-2-1-3-6(7)10-9(13)8(12)5-17-18(14,15)16/h1-4,8-13H,5H2,(H2,14,15,16)/t8-,9-/m1/s1" 
HPF InChIKey         InChI                1.03  SPOVITMZOKMJPQ-RKDXNWHRSA-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 
HPF "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R)-2,3-dihydroxy-3-[(2-hydroxyphenyl)amino]propyl dihydrogen phosphate"   
HPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R)-2,3-dihydroxy-3-[(2-hydroxyphenyl)amino]propyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HPF "Create component"  2004-06-09 RCSB 
HPF "Modify descriptor" 2011-06-04 RCSB 
# 
