data_PP3
# 
_chem_comp.id                                    PP3 
_chem_comp.name                                  "ALANYL-PYRIDOXAL-5'-PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PYRIDOXYL-ALANINE-5-PHOSPHATE; VITAMIN B6 COMPLEXED WITH ALANINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-12 
_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                         PDL 
_chem_comp.formula_weight                        320.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PP3 
_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        1C9C 
_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 
PP3 N1   N1   N 0 1 Y N N 26.646 5.032  -14.758 3.608  0.630  -0.016 N1   PP3 1  
PP3 C2   C2   C 0 1 Y N N 26.364 6.220  -15.382 3.541  0.325  1.264  C2   PP3 2  
PP3 C2A  C2A  C 0 1 N N N 27.111 6.282  -16.701 4.743  0.542  2.146  C2A  PP3 3  
PP3 C3   C3   C 0 1 Y N N 25.484 7.131  -14.730 2.376  -0.194 1.807  C3   PP3 4  
PP3 O3   O3   O 0 1 N N N 25.317 8.246  -15.485 2.311  -0.507 3.128  O3   PP3 5  
PP3 C4   C4   C 0 1 Y N N 24.884 6.877  -13.485 1.273  -0.389 0.981  C4   PP3 6  
PP3 C4A  C4A  C 0 1 N N N 23.935 7.874  -12.817 -0.012 -0.951 1.530  C4A  PP3 7  
PP3 C5   C5   C 0 1 Y N N 25.265 5.598  -12.957 1.389  -0.061 -0.359 C5   PP3 8  
PP3 C6   C6   C 0 1 Y N N 26.120 4.699  -13.554 2.582  0.456  -0.826 C6   PP3 9  
PP3 C5A  C5A  C 0 1 N N N 24.763 5.065  -11.613 0.223  -0.254 -1.294 C5A  PP3 10 
PP3 O4P  O4P  O 0 1 N N N 23.541 5.504  -11.158 0.592  0.168  -2.608 O4P  PP3 11 
PP3 P    P    P 0 1 N N N 22.736 4.817  -9.969  -0.692 -0.064 -3.550 P    PP3 12 
PP3 O1P  O1P  O 0 1 N N N 22.163 3.559  -10.350 -1.828 0.734  -3.041 O1P  PP3 13 
PP3 O2P  O2P  O 0 1 N N N 21.924 5.931  -9.394  -0.345 0.392  -5.054 O2P  PP3 14 
PP3 O3P  O3P  O 0 1 N N N 23.783 4.408  -8.973  -1.087 -1.625 -3.541 O3P  PP3 15 
PP3 N    N    N 0 1 N N N 24.369 9.207  -13.395 -0.869 0.148  1.991  N    PP3 16 
PP3 CA   CA   C 0 1 N N S 23.467 10.303 -12.927 -2.099 -0.463 2.511  CA   PP3 17 
PP3 C    C    C 0 1 N N N 23.934 11.660 -13.515 -3.254 0.484  2.316  C    PP3 18 
PP3 O    O    O 0 1 N N N 24.658 11.488 -14.659 -3.072 1.560  1.797  O    PP3 19 
PP3 CB   CB   C 0 1 N N N 23.449 10.318 -11.406 -1.930 -0.760 4.003  CB   PP3 20 
PP3 OXT  OXT  O 0 1 N N N 23.679 12.836 -12.982 -4.486 0.133  2.719  OXT  PP3 21 
PP3 H2A1 1H2A H 0 0 N N N 26.881 7.248  -17.208 5.359  -0.356 2.149  H2A1 PP3 22 
PP3 H2A2 2H2A H 0 0 N N N 28.207 6.120  -16.574 5.327  1.381  1.765  H2A2 PP3 23 
PP3 H2A3 3H2A H 0 0 N N N 26.895 5.401  -17.350 4.414  0.760  3.162  H2A3 PP3 24 
PP3 HO3  HO3  H 0 1 N N N 24.730 8.853  -15.050 2.592  -1.429 3.211  HO3  PP3 25 
PP3 H4A1 1H4A H 0 0 N N N 22.852 7.642  -12.947 0.208  -1.614 2.367  H4A1 PP3 26 
PP3 H4A2 2H4A H 0 0 N N N 23.927 7.832  -11.702 -0.527 -1.510 0.749  H4A2 PP3 27 
PP3 H6   H6   H 0 1 N N N 26.377 3.736  -13.079 2.677  0.719  -1.870 H6   PP3 28 
PP3 H5A1 1H5A H 0 0 N N N 24.763 3.950  -11.639 -0.053 -1.308 -1.316 H5A1 PP3 29 
PP3 H5A2 2H5A H 0 0 N N N 25.534 5.259  -10.832 -0.623 0.337  -0.946 H5A2 PP3 30 
PP3 HOP2 2HOP H 0 0 N N N 21.443 5.521  -8.684  -1.139 0.236  -5.584 HOP2 PP3 31 
PP3 HOP3 3HOP H 0 0 N N N 23.302 3.998  -8.263  -0.322 -2.109 -3.880 HOP3 PP3 32 
PP3 HN2  HN2  H 0 1 N N N 24.430 9.176  -14.412 -1.132 0.675  1.171  HN2  PP3 33 
PP3 HA   HA   H 0 1 N N N 22.426 10.126 -13.285 -2.297 -1.392 1.976  HA   PP3 34 
PP3 HB1  1HB  H 0 1 N N N 22.776 11.135 -11.056 -1.732 0.167  4.538  HB1  PP3 35 
PP3 HB2  2HB  H 0 1 N N N 23.171 9.327  -10.975 -2.842 -1.215 4.389  HB2  PP3 36 
PP3 HB3  3HB  H 0 1 N N N 24.472 10.396 -10.970 -1.094 -1.446 4.144  HB3  PP3 37 
PP3 HXT  HXT  H 0 1 N N N 23.965 13.667 -13.342 -5.227 0.742  2.594  HXT  PP3 38 
# 
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 
PP3 N1  C2   DOUB Y N 1  
PP3 N1  C6   SING Y N 2  
PP3 C2  C2A  SING N N 3  
PP3 C2  C3   SING Y N 4  
PP3 C2A H2A1 SING N N 5  
PP3 C2A H2A2 SING N N 6  
PP3 C2A H2A3 SING N N 7  
PP3 C3  O3   SING N N 8  
PP3 C3  C4   DOUB Y N 9  
PP3 O3  HO3  SING N N 10 
PP3 C4  C4A  SING N N 11 
PP3 C4  C5   SING Y N 12 
PP3 C4A N    SING N N 13 
PP3 C4A H4A1 SING N N 14 
PP3 C4A H4A2 SING N N 15 
PP3 C5  C6   DOUB Y N 16 
PP3 C5  C5A  SING N N 17 
PP3 C6  H6   SING N N 18 
PP3 C5A O4P  SING N N 19 
PP3 C5A H5A1 SING N N 20 
PP3 C5A H5A2 SING N N 21 
PP3 O4P P    SING N N 22 
PP3 P   O1P  DOUB N N 23 
PP3 P   O2P  SING N N 24 
PP3 P   O3P  SING N N 25 
PP3 O2P HOP2 SING N N 26 
PP3 O3P HOP3 SING N N 27 
PP3 N   CA   SING N N 28 
PP3 N   HN2  SING N N 29 
PP3 CA  C    SING N N 30 
PP3 CA  CB   SING N N 31 
PP3 CA  HA   SING N N 32 
PP3 C   O    DOUB N N 33 
PP3 C   OXT  SING N N 34 
PP3 CB  HB1  SING N N 35 
PP3 CB  HB2  SING N N 36 
PP3 CB  HB3  SING N N 37 
PP3 OXT HXT  SING N N 38 
# 
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 
PP3 SMILES           ACDLabs              10.04 O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C                                                                                                              
PP3 InChI            InChI                1.02b InChI=1/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1/f/h15,17-18H 
PP3 InChIKey         InChI                1.02b WACJCHFWJNNBPR-QVTHEYPJDI                                                                                                                          
PP3 SMILES_CANONICAL CACTVS               3.341 C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O                                                                                                        
PP3 SMILES           CACTVS               3.341 C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O                                                                                                         
PP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)O)O                                                                                                       
PP3 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=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 
PP3 "SYSTEMATIC NAME" ACDLabs              10.04 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-alanine               
PP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid" 
# 
