data_PE1
# 
_chem_comp.id                                    PE1 
_chem_comp.name                                  N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-LYSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H24 N3 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        377.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PE1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
PE1 N1   N1   N 0 1 Y N N ? ? ? -0.551 5.661  -5.257 N1   PE1 1  
PE1 C2   C2   C 0 1 Y N N ? ? ? 0.178  4.550  -5.504 C2   PE1 2  
PE1 C2A  C2A  C 0 1 N N N ? ? ? 1.252  4.690  -6.532 C2A  PE1 3  
PE1 C3   C3   C 0 1 Y N N ? ? ? -0.021 3.334  -4.869 C3   PE1 4  
PE1 O3   O3   O 0 1 N N N ? ? ? 0.748  2.254  -5.164 O3   PE1 5  
PE1 C4   C4   C 0 1 Y N N ? ? ? -1.033 3.260  -3.923 C4   PE1 6  
PE1 C4A  C4A  C 0 1 N N N ? ? ? -1.289 1.966  -3.206 C4A  PE1 7  
PE1 C5   C5   C 0 1 Y N N ? ? ? -1.806 4.376  -3.638 C5   PE1 8  
PE1 C6   C6   C 0 1 Y N N ? ? ? -1.527 5.545  -4.329 C6   PE1 9  
PE1 C5A  C5A  C 0 1 N N N ? ? ? -2.903 4.348  -2.632 C5A  PE1 10 
PE1 O4P  O4P  O 0 1 N N N ? ? ? -4.122 3.981  -3.269 O4P  PE1 11 
PE1 P    P    P 0 1 N N N ? ? ? -5.459 3.885  -2.366 P    PE1 12 
PE1 O1P  O1P  O 0 1 N N N ? ? ? -6.702 3.493  -3.111 O1P  PE1 13 
PE1 O2P  O2P  O 0 1 N N N ? ? ? -5.524 5.318  -1.619 O2P  PE1 14 
PE1 O3P  O3P  O 0 1 N N N ? ? ? -5.020 2.870  -1.187 O3P  PE1 15 
PE1 N    N    N 0 1 N N N ? ? ? -0.505 1.856  -1.977 N    PE1 16 
PE1 CA   CA   C 0 1 N N N ? ? ? -0.733 0.598  -1.314 CA   PE1 17 
PE1 C    C    C 0 1 N N N ? ? ? 0.137  0.602  -0.072 C    PE1 18 
PE1 O    O    O 0 1 N N N ? ? ? -0.051 -0.514 0.682  O    PE1 19 
PE1 CB   CB   C 0 1 N N N ? ? ? -0.385 -0.601 -2.198 CB   PE1 20 
PE1 CG   CG   C 0 1 N N N ? ? ? 1.058  -0.615 -2.717 CG   PE1 21 
PE1 CD   CD   C 0 1 N N N ? ? ? 1.356  -1.800 -3.642 CD   PE1 22 
PE1 CE   CE   C 0 1 N N N ? ? ? 2.813  -1.842 -4.109 CE   PE1 23 
PE1 OXT  OXT  O 0 1 N N N ? ? ? 0.952  1.469  0.217  OXT  PE1 24 
PE1 NZ   NZ   N 0 1 N N N ? ? ? 3.080  -2.998 -4.956 NZ   PE1 25 
PE1 H2A1 1H2A H 0 0 N N N ? ? ? 1.401  3.740  -7.058 H2A1 PE1 26 
PE1 H2A2 2H2A H 0 0 N N N ? ? ? 0.997  5.461  -7.269 H2A2 PE1 27 
PE1 H2A3 3H2A H 0 0 N N N ? ? ? 2.203  4.988  -6.073 H2A3 PE1 28 
PE1 H3   H3   H 0 1 N N N ? ? ? 1.510  2.518  -5.706 H3   PE1 29 
PE1 H4A1 1H4A H 0 0 N N N ? ? ? -2.348 1.876  -2.939 H4A1 PE1 30 
PE1 H4A2 2H4A H 0 0 N N N ? ? ? -1.040 1.109  -3.840 H4A2 PE1 31 
PE1 H6   H6   H 0 1 N N N ? ? ? -2.095 6.453  -4.152 H6   PE1 32 
PE1 H5A1 1H5A H 0 0 N N N ? ? ? -2.696 3.625  -1.830 H5A1 PE1 33 
PE1 H5A2 2H5A H 0 0 N N N ? ? ? -3.036 5.332  -2.159 H5A2 PE1 34 
PE1 H    H    H 0 1 N N N ? ? ? -0.761 2.632  -1.358 H    PE1 35 
PE1 HA   HA   H 0 1 N N N ? ? ? -1.785 0.599  -1.011 HA   PE1 36 
PE1 HB   HB   H 0 1 N N N ? ? ? 0.515  -0.579 1.481  HB   PE1 37 
PE1 HBC1 1HBC H 0 0 N N N ? ? ? -0.555 -1.529 -1.636 HBC1 PE1 38 
PE1 HBC2 2HBC H 0 0 N N N ? ? ? -1.072 -0.637 -3.053 HBC2 PE1 39 
PE1 HGC1 1HGC H 0 0 N N N ? ? ? 1.728  -0.664 -1.849 HGC1 PE1 40 
PE1 HGC2 2HGC H 0 0 N N N ? ? ? 1.276  0.329  -3.228 HGC2 PE1 41 
PE1 HDC1 1HDC H 0 0 N N N ? ? ? 0.697  -1.771 -4.518 HDC1 PE1 42 
PE1 HDC2 2HDC H 0 0 N N N ? ? ? 1.137  -2.735 -3.113 HDC2 PE1 43 
PE1 HEC1 1HEC H 0 0 N N N ? ? ? 3.056  -0.927 -4.660 HEC1 PE1 44 
PE1 HEC2 2HEC H 0 0 N N N ? ? ? 3.470  -1.882 -3.233 HEC2 PE1 45 
PE1 HZN1 1HZN H 0 0 N N N ? ? ? 2.937  -3.907 -4.572 HZN1 PE1 46 
PE1 HZN2 2HZN H 0 0 N N N ? ? ? 3.584  -2.853 -5.806 HZN2 PE1 47 
PE1 HO1  HO1  H 0 1 N N N ? ? ? -6.299 5.524  -1.055 HO1  PE1 48 
PE1 HO2  HO2  H 0 1 N N N ? ? ? -5.697 2.569  -0.543 HO2  PE1 49 
# 
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 
PE1 N1  C2   SING Y N 1  
PE1 N1  C6   DOUB Y N 2  
PE1 C2  C2A  SING N N 3  
PE1 C2  C3   DOUB Y N 4  
PE1 C2A H2A1 SING N N 5  
PE1 C2A H2A2 SING N N 6  
PE1 C2A H2A3 SING N N 7  
PE1 C3  O3   SING N N 8  
PE1 C3  C4   SING Y N 9  
PE1 O3  H3   SING N N 10 
PE1 C4  C4A  SING N N 11 
PE1 C4  C5   DOUB Y N 12 
PE1 C4A N    SING N N 13 
PE1 C4A H4A1 SING N N 14 
PE1 C4A H4A2 SING N N 15 
PE1 C5  C6   SING Y N 16 
PE1 C5  C5A  SING N N 17 
PE1 C6  H6   SING N N 18 
PE1 C5A O4P  SING N N 19 
PE1 C5A H5A1 SING N N 20 
PE1 C5A H5A2 SING N N 21 
PE1 O4P P    SING N N 22 
PE1 P   O1P  DOUB N N 23 
PE1 P   O2P  SING N N 24 
PE1 P   O3P  SING N N 25 
PE1 N   CA   SING N N 26 
PE1 N   H    SING N N 27 
PE1 CA  C    SING N N 28 
PE1 CA  CB   SING N N 29 
PE1 CA  HA   SING N N 30 
PE1 C   O    SING N N 31 
PE1 C   OXT  DOUB N N 32 
PE1 O   HB   SING N N 33 
PE1 CB  CG   SING N N 34 
PE1 CB  HBC1 SING N N 35 
PE1 CB  HBC2 SING N N 36 
PE1 CG  CD   SING N N 37 
PE1 CG  HGC1 SING N N 38 
PE1 CG  HGC2 SING N N 39 
PE1 CD  CE   SING N N 40 
PE1 CD  HDC1 SING N N 41 
PE1 CD  HDC2 SING N N 42 
PE1 CE  NZ   SING N N 43 
PE1 CE  HEC1 SING N N 44 
PE1 CE  HEC2 SING N N 45 
PE1 NZ  HZN1 SING N N 46 
PE1 NZ  HZN2 SING N N 47 
PE1 HO1 O2P  SING N N 48 
PE1 HO2 O3P  SING N N 49 
# 
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 
PE1 SMILES           CACTVS               2.87  Cc1ncc(COP(O)(O)=O)c(CNC(CCCCN)C(O)=O)c1O                                                                                                                
PE1 SMILES_CANONICAL CACTVS               2.87  Cc1ncc(COP(O)(O)=O)c(CNC(CCCCN)C(O)=O)c1O                                                                                                                
PE1 INCHI            InChi                1     InChI=1/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1 
PE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCCN)C(=O)O)O                                                                                                         
PE1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCCN)C(=O)O)O                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           PE1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        "(2S)-6-amino-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid" 
# 
