data_PFX
# 
_chem_comp.id                                    PFX 
_chem_comp.name                                  (2S)-1-({2-[2-(carboxymethoxy)ethoxy]ethyl}amino)-1-oxo-3-(4-phosphonophenyl)propan-2-aminium 
_chem_comp.type                                  "L-peptide NH3 amino terminus" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C15 H24 N2 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-10-17 
_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                        391.333 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     PFX 
_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        2K9E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
PFX OXT  OXT  O 0 1 N N N -1.194 8.498  -1.241 -6.660 3.973  -1.586 OXT  PFX 1  
PFX CA   CA   C 0 1 N N S 1.986  9.685  9.327  0.653  -2.380 -0.288 CA   PFX 2  
PFX N    N    N 1 1 N N N 1.583  10.237 10.650 1.609  -3.242 -0.997 N    PFX 3  
PFX CB   CB   C 0 1 N N N 1.730  8.176  9.311  0.723  -0.963 -0.860 CB   PFX 4  
PFX CG   CG   C 0 1 Y N N 3.043  7.444  9.450  2.080  -0.372 -0.576 CG   PFX 5  
PFX CD1  CD1  C 0 1 Y N N 3.730  7.469  10.667 3.111  -0.540 -1.481 CD1  PFX 6  
PFX CD2  CD2  C 0 1 Y N N 3.576  6.744  8.363  2.292  0.342  0.589  CD2  PFX 7  
PFX CE1  CE1  C 0 1 Y N N 4.950  6.795  10.799 4.356  0.002  -1.220 CE1  PFX 8  
PFX CE2  CE2  C 0 1 Y N N 4.797  6.070  8.494  3.537  0.884  0.850  CE2  PFX 9  
PFX CZ   CZ   C 0 1 Y N N 5.490  6.092  9.713  4.569  0.711  -0.053 CZ   PFX 10 
PFX PZ   PZ   P 0 1 N N N 7.033  5.240  9.881  6.203  1.422  0.290  PZ   PFX 11 
PFX O1P  O1P  O 0 1 N N N 6.982  4.009  8.975  6.205  2.075  1.762  O1P  PFX 12 
PFX O2P  O2P  O 0 1 N N N 7.183  4.843  11.350 7.318  0.263  0.215  O2P  PFX 13 
PFX O3P  O3P  O 0 1 N N N 8.141  6.202  9.449  6.508  2.466  -0.714 O3P  PFX 14 
PFX CO   CO   C 0 1 N N N 1.183  10.364 8.224  -0.741 -2.925 -0.464 CO   PFX 15 
PFX OC   OC   O 0 1 N N N 1.632  11.344 7.629  -0.984 -3.685 -1.377 OC   PFX 16 
PFX NH   NH   N 0 1 N N N -0.002 9.830  7.948  -1.717 -2.567 0.393  NH   PFX 17 
PFX C1   C1   C 0 1 N N N -0.384 9.515  6.577  -3.072 -3.096 0.222  C1   PFX 18 
PFX C2   C2   C 0 1 N N N -1.878 9.772  6.372  -3.981 -2.537 1.319  C2   PFX 19 
PFX O3   O3   O 0 1 N N N -2.122 10.133 4.978  -4.105 -1.122 1.160  O3   PFX 20 
PFX C4   C4   C 0 1 N N N -1.537 9.150  4.068  -4.937 -0.498 2.139  C4   PFX 21 
PFX C5   C5   C 0 1 N N N -2.396 9.052  2.805  -4.997 1.008  1.872  C5   PFX 22 
PFX O6   O6   O 0 1 N N N -2.022 10.123 1.881  -5.644 1.244  0.620  O6   PFX 23 
PFX C7   C7   C 0 1 N N N -1.125 9.639  0.832  -5.752 2.626  0.274  C7   PFX 24 
PFX C    C    C 0 1 N N N -1.950 9.105  -0.333 -6.446 2.758  -1.057 C    PFX 25 
PFX O    O    O 0 1 N N N -3.055 9.582  -0.590 -6.811 1.769  -1.649 O    PFX 26 
PFX HA   HA   H 0 1 N N N 3.056  9.873  9.156  0.903  -2.356 0.773  HA   PFX 27 
PFX H1N  H1N  H 0 1 N N N 1.493  9.491  11.310 2.542  -2.877 -0.879 H1N  PFX 28 
PFX H2N  H2N  H 0 1 N N N 2.279  10.881 10.968 1.563  -4.176 -0.619 H2N  PFX 29 
PFX H3N  H3N  H 0 1 N N N 0.707  10.710 10.560 1.378  -3.264 -1.979 H3N  PFX 30 
PFX H1B  H1B  H 0 1 N N N 1.069  7.907  10.148 0.561  -0.998 -1.938 H1B  PFX 31 
PFX H2B  H2B  H 0 1 N N N 1.251  7.894  8.362  -0.046 -0.345 -0.397 H2B  PFX 32 
PFX HD1  HD1  H 0 1 N N N 3.319  8.009  11.507 2.944  -1.095 -2.393 HD1  PFX 33 
PFX HD2  HD2  H 0 1 N N N 3.046  6.723  7.422  1.486  0.477  1.294  HD2  PFX 34 
PFX HE1  HE1  H 0 1 N N N 5.477  6.817  11.741 5.161  -0.130 -1.927 HE1  PFX 35 
PFX HE2  HE2  H 0 1 N N N 5.207  5.531  7.652  3.703  1.442  1.760  HE2  PFX 36 
PFX HNH  HNH  H 0 1 N N N -0.642 9.641  8.693  -1.523 -1.958 1.123  HNH  PFX 37 
PFX H11  H11  H 0 1 N N N 0.191  10.149 5.886  -3.457 -2.801 -0.754 H11  PFX 38 
PFX H21  H21  H 0 1 N N N -0.172 8.454  6.380  -3.049 -4.184 0.289  H21  PFX 39 
PFX H12  H12  H 0 1 N N N -2.444 8.862  6.620  -4.965 -2.999 1.246  H12  PFX 40 
PFX H22  H22  H 0 1 N N N -2.202 10.595 7.026  -3.548 -2.756 2.295  H22  PFX 41 
PFX H14  H14  H 0 1 N N N -0.518 9.463  3.796  -5.942 -0.917 2.083  H14  PFX 42 
PFX H24  H24  H 0 1 N N N -1.498 8.168  4.563  -4.524 -0.674 3.132  H24  PFX 43 
PFX H15  H15  H 0 1 N N N -2.232 8.077  2.323  -5.558 1.496  2.669  H15  PFX 44 
PFX H25  H25  H 0 1 N N N -3.458 9.151  3.073  -3.985 1.412  1.840  H25  PFX 45 
PFX H17  H17  H 0 1 N N N -0.489 10.466 0.483  -6.329 3.148  1.038  H17  PFX 46 
PFX H27  H27  H 0 1 N N N -0.491 8.834  1.233  -4.756 3.064  0.209  H27  PFX 47 
PFX HO1P HO1P H 0 0 N N N 6.971  4.285  8.066  6.013  1.447  2.471  HO1P PFX 48 
PFX HO2P HO2P H 0 0 N N N 7.214  3.896  11.421 8.218  0.572  0.389  HO2P PFX 49 
PFX HXT  HXT  H 0 1 N N N -1.641 8.501  -2.079 -7.109 4.007  -2.442 HXT  PFX 50 
# 
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 
PFX OXT C    SING N N 1  
PFX CA  N    SING N N 2  
PFX CA  CB   SING N N 3  
PFX CA  CO   SING N N 4  
PFX CA  HA   SING N N 5  
PFX N   H1N  SING N N 6  
PFX N   H2N  SING N N 7  
PFX N   H3N  SING N N 8  
PFX CB  CG   SING N N 9  
PFX CB  H1B  SING N N 10 
PFX CB  H2B  SING N N 11 
PFX CG  CD1  DOUB N N 12 
PFX CG  CD2  SING Y N 13 
PFX CD1 CE1  SING Y N 14 
PFX CD1 HD1  SING Y N 15 
PFX CD2 CE2  DOUB N N 16 
PFX CD2 HD2  SING Y N 17 
PFX CE1 CZ   DOUB N N 18 
PFX CE1 HE1  SING Y N 19 
PFX CE2 CZ   SING N N 20 
PFX CE2 HE2  SING Y N 21 
PFX CZ  PZ   SING N N 22 
PFX PZ  O1P  SING N N 23 
PFX PZ  O2P  SING N N 24 
PFX PZ  O3P  DOUB N N 25 
PFX CO  OC   DOUB N N 26 
PFX CO  NH   SING N N 27 
PFX NH  C1   SING N N 28 
PFX NH  HNH  SING N N 29 
PFX C1  C2   SING N N 30 
PFX C1  H11  SING N N 31 
PFX C1  H21  SING N N 32 
PFX C2  O3   SING N N 33 
PFX C2  H12  SING N N 34 
PFX C2  H22  SING N N 35 
PFX O3  C4   SING N N 36 
PFX C4  C5   SING N N 37 
PFX C4  H14  SING N N 38 
PFX C4  H24  SING N N 39 
PFX C5  O6   SING N N 40 
PFX C5  H15  SING N N 41 
PFX C5  H25  SING N N 42 
PFX O6  C7   SING N N 43 
PFX C7  C    SING N N 44 
PFX C7  H17  SING N N 45 
PFX C7  H27  SING N N 46 
PFX C   O    DOUB N N 47 
PFX OXT HXT  SING N N 48 
PFX O1P HO1P SING N N 49 
PFX O2P HO2P SING N N 50 
# 
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 
PFX SMILES           ACDLabs              10.04 O=C(O)COCCOCCNC(=O)C(Cc1ccc(cc1)P(=O)(O)O)[NH3+]                                                                                                                                              
PFX InChI            InChI                1.02b InChI=1/C15H23N2O8P/c16-13(9-11-1-3-12(4-2-11)26(21,22)23)15(20)17-5-6-24-7-8-25-10-14(18)19/h1-4,13H,5-10,16H2,(H,17,20)(H,18,19)(H2,21,22,23)/p+1/t13-/m0/s1/fC15H24N2O8P/h16-18,21-22H/q+1 
PFX InChIKey         InChI                1.02b KADVJQBXJRTVNZ-WYDIKRFMDI                                                                                                                                                                     
PFX SMILES_CANONICAL CACTVS               3.341 [NH3+][C@@H](Cc1ccc(cc1)[P](O)(O)=O)C(=O)NCCOCCOCC(O)=O                                                                                                                                       
PFX SMILES           CACTVS               3.341 [NH3+][CH](Cc1ccc(cc1)[P](O)(O)=O)C(=O)NCCOCCOCC(O)=O                                                                                                                                         
PFX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[C@@H](C(=O)NCCOCCOCC(=O)O)[NH3+])P(=O)(O)O                                                                                                                                         
PFX SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC(C(=O)NCCOCCOCC(=O)O)[NH3+])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 
PFX "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-1-({2-[2-(carboxymethoxy)ethoxy]ethyl}amino)-1-oxo-3-(4-phosphonophenyl)propan-2-aminium     
PFX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-1-[2-[2-(carboxymethyloxy)ethoxy]ethylamino]-1-oxo-3-(4-phosphonophenyl)propan-2-yl]azanium 
# 
