data_13P
# 
_chem_comp.id                                    13P 
_chem_comp.name                                  1,3-DIHYDROXYACETONEPHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H7 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        170.058 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     13P 
_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        1ADO 
_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 
13P P    P    P 0 1 N N N N N N 58.312 -6.451  23.575 0.028  -0.040 -1.864 P    13P 1  
13P O1P  O1P  O 0 1 N N N N N N 59.798 -5.947  23.281 0.751  -1.323 -2.013 O1P  13P 2  
13P O2P  O2P  O 0 1 N N N N N N 57.597 -6.592  22.173 -1.125 0.057  -2.983 O2P  13P 3  
13P O3P  O3P  O 0 1 N N N N N N 57.576 -5.370  24.420 1.060  1.181  -2.048 O3P  13P 4  
13P O1   O1   O 0 1 N N N N N N 58.395 -7.842  24.375 -0.636 0.033  -0.400 O1   13P 5  
13P C1   C1   C 0 1 N N N N N N 57.341 -8.180  25.274 0.431  -0.058 0.543  C1   13P 6  
13P C2   C2   C 0 1 N N N N N N 56.553 -9.274  24.600 -0.126 0.005  1.942  C2   13P 7  
13P O2   O2   O 0 1 N Y N N N N 56.651 -10.435 24.996 -1.316 0.118  2.112  O2   13P 8  
13P C3   C3   C 0 1 N N N N N N 55.629 -8.939  23.444 0.800  -0.071 3.127  C3   13P 9  
13P O3   O3   O 0 1 N N N N N N 55.054 -10.137 22.954 0.038  0.010  4.334  O3   13P 10 
13P HOP2 2HOP H 0 0 N N N N N N 57.372 -5.657  21.892 -0.685 0.009  -3.843 HOP2 13P 11 
13P HOP3 3HOP H 0 0 N N N N N N 56.691 -5.669  24.595 0.549  1.996  -1.944 HOP3 13P 12 
13P H11  1H1  H 0 1 N N N N N N 57.697 -8.453  26.294 1.124  0.769  0.390  H11  13P 13 
13P H12  2H1  H 0 1 N N N N N N 56.718 -7.306  25.577 0.958  -1.002 0.405  H12  13P 14 
13P H31  1H3  H 0 1 N N N N N N 54.860 -8.180  23.720 1.509  0.756  3.089  H31  13P 15 
13P H32  2H3  H 0 1 N N N N N N 56.142 -8.355  22.644 1.343  -1.016 3.104  H32  13P 16 
13P HO3  HO3  H 0 1 N N N N N N 54.180 -10.288 23.333 0.667  -0.042 5.066  HO3  13P 17 
# 
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 
13P P   O1P  DOUB N N 1  
13P P   O2P  SING N N 2  
13P P   O3P  SING N N 3  
13P P   O1   SING N N 4  
13P O2P HOP2 SING N N 5  
13P O3P HOP3 SING N N 6  
13P O1  C1   SING N N 7  
13P C1  C2   SING N N 8  
13P C1  H11  SING N N 9  
13P C1  H12  SING N N 10 
13P C2  O2   DOUB N N 11 
13P C2  C3   SING N N 12 
13P C3  O3   SING N N 13 
13P C3  H31  SING N N 14 
13P C3  H32  SING N N 15 
13P O3  HO3  SING N N 16 
# 
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 
13P SMILES           ACDLabs              10.04 "O=P(O)(O)OCC(=O)CO"                                          
13P SMILES_CANONICAL CACTVS               3.341 "OCC(=O)CO[P](O)(O)=O"                                        
13P SMILES           CACTVS               3.341 "OCC(=O)CO[P](O)(O)=O"                                        
13P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)COP(=O)(O)O)O"                                        
13P SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(=O)COP(=O)(O)O)O"                                        
13P InChI            InChI                1.03  "InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)" 
13P InChIKey         InChI                1.03  GNGACRATGGDKBX-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 
13P "SYSTEMATIC NAME" ACDLabs              10.04 "3-hydroxy-2-oxopropyl dihydrogen phosphate"    
13P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3-hydroxy-2-oxo-propyl) 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 
13P "Create component"  1999-07-08 RCSB 
13P "Modify descriptor" 2011-06-04 RCSB 
13P "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            13P 
_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               C2 
_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      ? 
# 
