data_DER
# 
_chem_comp.id                                    DER 
_chem_comp.name                                  "D-4-PHOSPHOERYTHRONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-01 
_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                        216.083 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DER 
_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        1LK7 
_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 
DER OH2 OH2 O 0 1 N N N 15.309 10.510 90.677 -1.470 -0.468 3.816  OH2 DER 1  
DER C1  C1  C 0 1 N N N 16.341 11.143 90.929 -0.189 -0.226 3.495  C1  DER 2  
DER OH1 OH1 O 0 1 N N N 16.295 12.171 91.610 0.542  0.307  4.294  OH1 DER 3  
DER C2  C2  C 0 1 N N R 17.664 10.673 90.375 0.334  -0.620 2.139  C2  DER 4  
DER O2  O2  O 0 1 N N N 18.694 10.662 91.358 1.713  -0.261 2.038  O2  DER 5  
DER C3  C3  C 0 1 N N S 18.026 11.668 89.282 -0.462 0.105  1.053  C3  DER 6  
DER O3  O3  O 0 1 N N N 18.136 12.929 89.902 -0.323 1.517  1.225  O3  DER 7  
DER C4  C4  C 0 1 N N N 19.331 11.319 88.594 0.069  -0.294 -0.323 C4  DER 8  
DER O4  O4  O 0 1 N N N 19.290 9.964  88.122 -0.674 0.384  -1.337 O4  DER 9  
DER P   P   P 0 1 N N N 20.424 9.540  87.069 -0.064 -0.081 -2.753 P   DER 10 
DER O1P O1P O 0 1 N N N 19.960 8.344  86.291 -0.203 -1.547 -2.892 O1P DER 11 
DER O2P O2P O 0 1 N N N 21.643 9.295  87.920 -0.859 0.649  -3.946 O2P DER 12 
DER O3P O3P O 0 1 N N N 20.523 10.705 86.119 1.494  0.318  -2.823 O3P DER 13 
DER HOH HOH H 0 1 N N N 15.344 9.719  90.153 -1.806 -0.215 4.687  HOH DER 14 
DER H2  H2  H 0 1 N N N 17.571 9.626  90.004 0.228  -1.697 2.007  H2  DER 15 
DER HO2 HO2 H 0 1 N N N 19.527 10.366 91.009 1.762  0.696  2.160  HO2 DER 16 
DER H3  H3  H 0 1 N N N 17.240 11.656 88.492 -1.514 -0.168 1.130  H3  DER 17 
DER HO3 HO3 H 0 1 N N N 18.362 13.550 89.220 0.619  1.717  1.151  HO3 DER 18 
DER H41 1H4 H 0 1 N N N 20.213 11.506 89.250 1.122  -0.020 -0.400 H41 DER 19 
DER H42 2H4 H 0 1 N N N 19.579 12.038 87.779 -0.035 -1.371 -0.455 H42 DER 20 
DER HP2 HP2 H 0 1 N N N 22.314 9.044  87.297 -0.464 0.343  -4.774 HP2 DER 21 
DER HP3 HP3 H 0 1 N N N 21.194 10.454 85.496 1.540  1.279  -2.729 HP3 DER 22 
# 
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 
DER OH2 C1  SING N N 1  
DER OH2 HOH SING N N 2  
DER C1  OH1 DOUB N N 3  
DER C1  C2  SING N N 4  
DER C2  O2  SING N N 5  
DER C2  C3  SING N N 6  
DER C2  H2  SING N N 7  
DER O2  HO2 SING N N 8  
DER C3  O3  SING N N 9  
DER C3  C4  SING N N 10 
DER C3  H3  SING N N 11 
DER O3  HO3 SING N N 12 
DER C4  O4  SING N N 13 
DER C4  H41 SING N N 14 
DER C4  H42 SING N N 15 
DER O4  P   SING N N 16 
DER P   O1P DOUB N N 17 
DER P   O2P SING N N 18 
DER P   O3P SING N N 19 
DER O2P HP2 SING N N 20 
DER O3P HP3 SING N N 21 
# 
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 
DER SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(=O)O                                                                                
DER InChI            InChI                1.02b InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1/f/h7,9-10H 
DER InChIKey         InChI                1.02b ZCZXOHUILRHRQJ-ZHSOUUHVDL                                                                                
DER SMILES_CANONICAL CACTVS               3.341 O[C@@H](CO[P](O)(O)=O)[C@@H](O)C(O)=O                                                                    
DER SMILES           CACTVS               3.341 O[CH](CO[P](O)(O)=O)[CH](O)C(O)=O                                                                        
DER SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C@H](C(=O)O)O)O)OP(=O)(O)O                                                                     
DER SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(=O)O)O)O)OP(=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 
DER "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid" 
DER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S)-2,3-dihydroxy-4-phosphonooxy-butanoic acid"  
# 
