data_E4P
# 
_chem_comp.id                                    E4P 
_chem_comp.name                                  ERYTHOSE-4-PHOSPHATE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 O7 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                    2011-06-04 
_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                        200.084 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E4P 
_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        1NGS 
_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 
E4P C1   C1   C 0 1 N N N 22.019 77.150 28.506 0.016  0.308  -3.804 C1   E4P 1  
E4P O1   O1   O 0 1 N N N 21.325 76.926 27.515 0.498  -0.439 -4.621 O1   E4P 2  
E4P C2   C2   C 0 1 N N R 21.599 76.672 29.896 -0.454 -0.227 -2.477 C2   E4P 3  
E4P O2   O2   O 0 1 N N N 20.328 77.251 30.232 -1.851 0.035  -2.326 O2   E4P 4  
E4P C3   C3   C 0 1 N N R 22.660 77.175 30.871 0.317  0.456  -1.347 C3   E4P 5  
E4P O3   O3   O 0 1 N N N 23.861 77.493 30.157 1.714  0.193  -1.498 O3   E4P 6  
E4P C4   C4   C 0 1 N N N 22.976 76.102 31.905 -0.161 -0.087 -0.000 C4   E4P 7  
E4P O4   O4   O 0 1 N N N 23.896 76.682 32.829 0.560  0.551  1.054  O4   E4P 8  
E4P P    P    P 0 1 N N N 24.291 75.713 33.876 0.008  -0.065 2.435  P    E4P 9  
E4P O1P  O1P  O 0 1 N N N 23.136 75.609 34.956 0.240  -1.527 2.450  O1P  E4P 10 
E4P O2P  O2P  O 0 1 N N N 25.623 76.212 34.606 0.781  0.612  3.673  O2P  E4P 11 
E4P O3P  O3P  O 0 1 N N N 24.545 74.282 33.226 -1.569 0.228  2.562  O3P  E4P 12 
E4P H1   H1   H 0 1 N N N 22.912 77.712 28.186 -0.076 1.361  -4.025 H1   E4P 13 
E4P H2   H2   H 0 1 N N N 21.508 75.561 29.934 -0.281 -1.303 -2.437 H2   E4P 14 
E4P HO2  HO2  H 0 1 N N N 20.067 76.953 31.095 -1.961 0.994  -2.368 HO2  E4P 15 
E4P H3   H3   H 0 1 N N N 22.267 78.084 31.384 0.143  1.531  -1.387 H3   E4P 16 
E4P HO3  HO3  H 0 1 N N N 24.521 77.806 30.763 1.823  -0.766 -1.457 HO3  E4P 17 
E4P H41  1H4  H 0 1 N N N 22.066 75.681 32.394 -1.226 0.112  0.114  H41  E4P 18 
E4P H42  2H4  H 0 1 N N N 23.345 75.151 31.454 0.012  -1.163 0.039  H42  E4P 19 
E4P HOP2 2HOP H 0 0 N N N 25.876 75.590 35.277 0.422  0.216  4.479  HOP2 E4P 20 
E4P HOP3 3HOP H 0 0 N N N 24.798 73.660 33.897 -1.676 1.189  2.548  HOP3 E4P 21 
# 
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 
E4P C1  O1   DOUB N N 1  
E4P C1  C2   SING N N 2  
E4P C1  H1   SING N N 3  
E4P C2  O2   SING N N 4  
E4P C2  C3   SING N N 5  
E4P C2  H2   SING N N 6  
E4P O2  HO2  SING N N 7  
E4P C3  O3   SING N N 8  
E4P C3  C4   SING N N 9  
E4P C3  H3   SING N N 10 
E4P O3  HO3  SING N N 11 
E4P C4  O4   SING N N 12 
E4P C4  H41  SING N N 13 
E4P C4  H42  SING N N 14 
E4P O4  P    SING N N 15 
E4P P   O1P  DOUB N N 16 
E4P P   O2P  SING N N 17 
E4P P   O3P  SING N N 18 
E4P O2P HOP2 SING N N 19 
E4P O3P HOP3 SING N N 20 
# 
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 
E4P SMILES           ACDLabs              10.04 "O=P(O)(O)OCC(O)C(O)C=O"                                                                
E4P SMILES_CANONICAL CACTVS               3.341 "O[C@H](CO[P](O)(O)=O)[C@@H](O)C=O"                                                     
E4P SMILES           CACTVS               3.341 "O[CH](CO[P](O)(O)=O)[CH](O)C=O"                                                        
E4P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H](C=O)O)O)OP(=O)(O)O"                                                      
E4P SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(C=O)O)O)OP(=O)(O)O"                                                              
E4P InChI            InChI                1.03  "InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1" 
E4P InChIKey         InChI                1.03  NGHMDNPXVRFFGS-IUYQGCFVSA-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 
E4P "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate"    
E4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R)-2,3-dihydroxy-4-oxo-butyl] 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 
E4P "Create component"  1999-07-08 RCSB 
E4P "Modify descriptor" 2011-06-04 RCSB 
# 
