data_PLR
# 
_chem_comp.id                                    PLR 
_chem_comp.name                                  "(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;4'-DEOXYPYRIDOXINE PHOSPHATE
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-03 
_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                        233.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PLR 
_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        1PMO 
_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 
PLR N1   N1   N 0 1 Y N N 56.024 72.818 6.275 1.749  -0.022 2.259  N1   PLR 1  
PLR C2   C2   C 0 1 Y N N 57.277 72.702 6.767 0.906  -0.010 3.272  C2   PLR 2  
PLR C2A  C2A  C 0 1 N N N 57.664 73.513 7.969 1.436  -0.026 4.683  C2A  PLR 3  
PLR C3   C3   C 0 1 Y N N 58.159 71.819 6.108 -0.463 0.012  3.054  C3   PLR 4  
PLR O3   O3   O 0 1 N N N 59.419 71.638 6.544 -1.328 0.023  4.102  O3   PLR 5  
PLR C4   C4   C 0 1 Y N N 57.719 71.099 4.969 -0.938 0.032  1.746  C4   PLR 6  
PLR C4A  C4A  C 0 1 N N N 58.732 70.179 4.289 -2.418 0.062  1.463  C4A  PLR 7  
PLR C5   C5   C 0 1 Y N N 56.389 71.274 4.517 -0.017 0.018  0.711  C5   PLR 8  
PLR C6   C6   C 0 1 Y N N 55.572 72.142 5.194 1.332  -0.009 1.008  C6   PLR 9  
PLR C5A  C5A  C 0 1 N N N 55.822 70.533 3.308 -0.482 0.033  -0.722 C5A  PLR 10 
PLR O4P  O4P  O 0 1 N N N 55.563 69.174 3.703 0.651  0.014  -1.591 O4P  PLR 11 
PLR P    P    P 0 1 N N N 55.240 68.094 2.559 0.084  0.032  -3.097 P    PLR 12 
PLR O1P  O1P  O 0 1 N N N 55.013 66.795 3.275 -0.718 1.257  -3.308 O1P  PLR 13 
PLR O2P  O2P  O 0 1 N N N 56.521 67.978 1.683 1.315  0.011  -4.135 O2P  PLR 14 
PLR O3P  O3P  O 0 1 N N N 54.126 68.664 1.731 -0.840 -1.263 -3.337 O3P  PLR 15 
PLR H2A1 1H2A H 0 0 N N N 56.936 73.310 8.789 1.584  0.996  5.028  H2A1 PLR 16 
PLR H2A2 2H2A H 0 0 N N N 58.698 73.417 8.375 0.720  -0.529 5.334  H2A2 PLR 17 
PLR H2A3 3H2A H 0 0 N N N 57.459 74.589 7.758 2.386  -0.559 4.708  H2A3 PLR 18 
PLR HO3  HO3  H 0 1 N N N 60.013 71.044 6.100 -1.527 -0.899 4.310  HO3  PLR 19 
PLR H4A1 1H4A H 0 0 N N N 59.148 69.467 5.040 -2.795 -0.957 1.390  H4A1 PLR 20 
PLR H4A2 2H4A H 0 0 N N N 58.386 69.613 3.393 -2.932 0.583  2.271  H4A2 PLR 21 
PLR H4A3 3H4A H 0 0 N N N 59.646 70.763 4.028 -2.597 0.584  0.523  H4A3 PLR 22 
PLR H6   H6   H 0 1 N N N 54.532 72.299 4.863 2.054  -0.019 0.205  H6   PLR 23 
PLR H5A1 1H5A H 0 0 N N N 56.480 70.604 2.411 -1.101 -0.843 -0.912 H5A1 PLR 24 
PLR H5A2 2H5A H 0 0 N N N 54.926 71.035 2.875 -1.065 0.936  -0.905 H5A2 PLR 25 
PLR H2P  H2P  H 0 1 N N N 56.330 67.339 1.006 0.933  0.022  -5.023 H2P  PLR 26 
PLR H3P  H3P  H 0 1 N N N 53.935 68.025 1.054 -0.280 -2.038 -3.190 H3P  PLR 27 
# 
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 
PLR N1  C2   DOUB Y N 1  
PLR N1  C6   SING Y N 2  
PLR C2  C2A  SING N N 3  
PLR C2  C3   SING Y N 4  
PLR C2A H2A1 SING N N 5  
PLR C2A H2A2 SING N N 6  
PLR C2A H2A3 SING N N 7  
PLR C3  O3   SING N N 8  
PLR C3  C4   DOUB Y N 9  
PLR O3  HO3  SING N N 10 
PLR C4  C4A  SING N N 11 
PLR C4  C5   SING Y N 12 
PLR C4A H4A1 SING N N 13 
PLR C4A H4A2 SING N N 14 
PLR C4A H4A3 SING N N 15 
PLR C5  C6   DOUB Y N 16 
PLR C5  C5A  SING N N 17 
PLR C6  H6   SING N N 18 
PLR C5A O4P  SING N N 19 
PLR C5A H5A1 SING N N 20 
PLR C5A H5A2 SING N N 21 
PLR O4P P    SING N N 22 
PLR P   O1P  DOUB N N 23 
PLR P   O2P  SING N N 24 
PLR P   O3P  SING N N 25 
PLR O2P H2P  SING N N 26 
PLR O3P H3P  SING N N 27 
# 
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 
PLR SMILES           ACDLabs              10.04 O=P(O)(O)OCc1cnc(c(O)c1C)C                                                                        
PLR InChI            InChI                1.02b InChI=1/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)/f/h11-12H 
PLR InChIKey         InChI                1.02b RBCOYOYDYNXAFA-WYCIUFAECQ                                                                         
PLR SMILES_CANONICAL CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(C)c1O                                                                      
PLR SMILES           CACTVS               3.341 Cc1ncc(CO[P](O)(O)=O)c(C)c1O                                                                      
PLR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(cnc(c1O)C)COP(=O)(O)O                                                                        
PLR SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(cnc(c1O)C)COP(=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 
PLR "SYSTEMATIC NAME" ACDLabs              10.04 "(5-hydroxy-4,6-dimethylpyridin-3-yl)methyl dihydrogen phosphate"  
PLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5-hydroxy-4,6-dimethyl-pyridin-3-yl)methyl dihydrogen phosphate" 
# 
