data_X04
# 
_chem_comp.id                                    X04 
_chem_comp.name                                  "(2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N2 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "6-AMINO-PYRIDOXAL-5'-PHOSPHATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-27 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        262.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X04 
_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        1O69 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
X04 P    P    P 0 1 N N N N N N 57.030 53.838 -7.792  -0.025 -0.157 -3.152 P    X04 1  
X04 OP1  OP1  O 0 1 N N N N N N 55.525 54.296 -7.917  1.134  0.649  -3.590 OP1  X04 2  
X04 OP2  OP2  O 0 1 N N N N N N 57.571 52.997 -6.520  -0.116 -1.494 -4.044 OP2  X04 3  
X04 OP3  OP3  O 0 1 N N N N N N 57.511 53.347 -9.147  -1.375 0.700  -3.333 OP3  X04 4  
X04 OP4  OP4  O 0 1 N N N N N N 57.933 55.191 -7.845  0.152  -0.557 -1.603 OP4  X04 5  
X04 C5A  C5A  C 0 1 N N N N N N 57.545 56.248 -8.693  0.226  0.665  -0.867 C5A  X04 6  
X04 C5   C5   C 0 1 Y N N N N N 58.489 57.402 -8.966  0.394  0.359  0.598  C5   X04 7  
X04 C6   C6   C 0 1 Y N N N N N 58.182 58.681 -8.485  1.661  0.226  1.150  C6   X04 8  
X04 N2   N2   N 0 1 N N N N N N 57.107 58.910 -7.719  2.783  0.376  0.338  N2   X04 9  
X04 N1   N1   N 0 1 Y N N N N N 58.967 59.737 -8.763  1.818  -0.043 2.436  N1   X04 10 
X04 C2   C2   C 0 1 Y N N N N N 60.086 59.611 -9.533  0.793  -0.195 3.250  C2   X04 11 
X04 C2A  C2A  C 0 1 N N N N N N 60.964 60.810 -9.806  1.039  -0.501 4.705  C2A  X04 12 
X04 C3   C3   C 0 1 Y N N N N N 60.418 58.366 -10.032 -0.508 -0.084 2.785  C3   X04 13 
X04 O3   O3   O 0 1 N N N N N N 61.502 58.216 -10.777 -1.558 -0.244 3.631  O3   X04 14 
X04 C4   C4   C 0 1 Y N N N N N 59.622 57.266 -9.749  -0.724 0.206  1.425  C4   X04 15 
X04 C4A  C4A  C 0 1 N N N N N N 60.020 55.927 -10.324 -2.087 0.338  0.887  C4A  X04 16 
X04 O1   O1   O 0 1 N N N N N N 60.659 55.095 -9.353  -3.044 0.202  1.619  O1   X04 17 
X04 HP2  HP2  H 0 1 N N N N N N 58.477 52.721 -6.444  -0.222 -1.211 -4.963 HP2  X04 18 
X04 HP3  HP3  H 0 1 N N N N N N 58.417 53.071 -9.071  -2.105 0.139  -3.037 HP3  X04 19 
X04 H5A1 1H5A H 0 0 N N N N N N 57.231 55.814 -9.671  -0.690 1.235  -1.016 H5A1 X04 20 
X04 H5A2 2H5A H 0 0 N N N N N N 56.583 56.665 -8.313  1.078  1.249  -1.216 H5A2 X04 21 
X04 HN21 1HN2 H 0 0 N N N N N N 56.883 59.841 -7.368  3.671  0.284  0.716  HN21 X04 22 
X04 HN22 2HN2 H 0 0 N N N N N N 57.154 58.279 -6.918  2.676  0.574  -0.605 HN22 X04 23 
X04 H2A1 1H2A H 0 0 N N N N N N 61.878 60.707 -10.435 1.114  0.431  5.264  H2A1 X04 24 
X04 H2A2 2H2A H 0 0 N N N N N N 60.329 61.617 -10.239 0.212  -1.094 5.096  H2A2 X04 25 
X04 H2A3 3H2A H 0 0 N N N N N N 61.259 61.257 -8.828  1.968  -1.061 4.807  H2A3 X04 26 
X04 HO3  HO3  H 0 1 N N N N N N 61.730 57.360 -11.120 -1.790 -1.182 3.614  HO3  X04 27 
X04 H4A  H4A  H 0 1 N N N N N N 59.858 55.587 -11.360 -2.235 0.557  -0.160 H4A  X04 28 
# 
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 
X04 P   OP1  DOUB N N 1  
X04 P   OP2  SING N N 2  
X04 P   OP3  SING N N 3  
X04 P   OP4  SING N N 4  
X04 OP2 HP2  SING N N 5  
X04 OP3 HP3  SING N N 6  
X04 OP4 C5A  SING N N 7  
X04 C5A C5   SING N N 8  
X04 C5A H5A1 SING N N 9  
X04 C5A H5A2 SING N N 10 
X04 C5  C6   DOUB Y N 11 
X04 C5  C4   SING Y N 12 
X04 C6  N2   SING N N 13 
X04 C6  N1   SING Y N 14 
X04 N2  HN21 SING N N 15 
X04 N2  HN22 SING N N 16 
X04 N1  C2   DOUB Y N 17 
X04 C2  C2A  SING N N 18 
X04 C2  C3   SING Y N 19 
X04 C2A H2A1 SING N N 20 
X04 C2A H2A2 SING N N 21 
X04 C2A H2A3 SING N N 22 
X04 C3  O3   SING N N 23 
X04 C3  C4   DOUB Y N 24 
X04 O3  HO3  SING N N 25 
X04 C4  C4A  SING N N 26 
X04 C4A O1   DOUB N N 27 
X04 C4A H4A  SING N N 28 
# 
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 
X04 SMILES           ACDLabs              10.04 "O=Cc1c(O)c(nc(N)c1COP(=O)(O)O)C"                                                                        
X04 SMILES_CANONICAL CACTVS               3.341 "Cc1nc(N)c(CO[P](O)(O)=O)c(C=O)c1O"                                                                      
X04 SMILES           CACTVS               3.341 "Cc1nc(N)c(CO[P](O)(O)=O)c(C=O)c1O"                                                                      
X04 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(c(n1)N)COP(=O)(O)O)C=O)O"                                                                      
X04 SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(c(n1)N)COP(=O)(O)O)C=O)O"                                                                      
X04 InChI            InChI                1.03  "InChI=1S/C8H11N2O6P/c1-4-7(12)5(2-11)6(8(9)10-4)3-16-17(13,14)15/h2,12H,3H2,1H3,(H2,9,10)(H2,13,14,15)" 
X04 InChIKey         InChI                1.03  XHTUTGLXZYJZRY-UHFFFAOYSA-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 
X04 "SYSTEMATIC NAME" ACDLabs              10.04 "(2-amino-4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate"     
X04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-amino-5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methyl 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 
X04 "Create component"  2003-10-27 RCSB 
X04 "Modify descriptor" 2011-06-04 RCSB 
X04 "Modify synonyms"   2020-06-05 PDBE 
X04 "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      X04 
_pdbx_chem_comp_synonyms.name         "6-AMINO-PYRIDOXAL-5'-PHOSPHATE" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            X04 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C4A 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
