data_DHJ
# 
_chem_comp.id                                    DHJ 
_chem_comp.name                                  "4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        238.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DHJ 
_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        2HZY 
_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 
DHJ O2  O2  O 0 1 N N N 44.864 38.006 56.880 1.018  -7.655 0.507  O2  DHJ 1  
DHJ C3  C3  C 0 1 N N N 44.840 38.175 58.164 0.587  -7.775 -0.631 C3  DHJ 2  
DHJ O4  O4  O 0 1 N N N 44.562 37.237 58.903 0.649  -8.939 -1.329 O4  DHJ 3  
DHJ C1  C1  C 0 1 N N N 45.159 39.485 58.852 -0.073 -6.683 -1.438 C1  DHJ 4  
DHJ C7  C7  C 0 1 N N N 45.509 40.569 58.148 -0.175 -5.378 -0.665 C7  DHJ 5  
DHJ P1  P1  P 0 1 N N S 45.919 42.132 58.841 -0.930 -4.091 -1.620 P1  DHJ 6  
DHJ O6  O6  O 0 1 N N N 45.481 43.162 57.825 -0.328 -3.868 -2.965 O6  DHJ 7  
DHJ O7  O7  O 0 1 N N N 45.476 42.309 60.255 -2.491 -4.488 -1.634 O7  DHJ 8  
DHJ C6  C6  C 0 1 N N N 47.741 42.115 58.850 -0.910 -2.620 -0.576 C6  DHJ 9  
DHJ C5  C5  C 0 1 N N N 48.245 43.245 59.688 -1.518 -1.400 -1.222 C5  DHJ 10 
DHJ O5  O5  O 0 1 N N N 48.343 44.415 59.301 -1.952 -1.428 -2.373 O5  DHJ 11 
DHJ C4  C4  C 0 1 N N N 48.659 42.913 61.130 -1.544 -0.143 -0.379 C4  DHJ 12 
DHJ C2  C2  C 0 1 N N N 47.913 43.760 62.164 -2.657 0.816  -0.703 C2  DHJ 13 
DHJ O1  O1  O 0 1 N N N 47.881 45.008 62.005 -3.524 0.603  -1.540 O1  DHJ 14 
DHJ O3  O3  O 0 1 N N N 47.365 43.166 63.136 -2.593 1.953  0.035  O3  DHJ 15 
DHJ HO4 HO4 H 0 1 N N N 44.391 36.462 58.381 1.069  -9.686 -0.851 HO4 DHJ 16 
DHJ H2  H2  H 0 1 N N N 45.239 39.450 57.755 0.511  -6.518 -2.350 H2  DHJ 17 
DHJ H3  H3  H 0 1 N N N 45.475 40.665 59.243 -0.766 -5.518 0.247  H3  DHJ 18 
DHJ HO7 HO7 H 0 1 N N N 46.236 42.347 60.823 -3.144 -3.893 -1.208 HO7 DHJ 19 
DHJ H61 1H6 H 0 1 N N N 48.097 41.162 59.268 0.129  -2.395 -0.318 H61 DHJ 20 
DHJ H62 2H6 H 0 1 N N N 48.114 42.226 57.821 -1.465 -2.842 0.340  H62 DHJ 21 
DHJ H41 1H4 H 0 1 N N N 48.436 41.853 61.321 -1.620 -0.414 0.679  H41 DHJ 22 
DHJ H42 2H4 H 0 1 N N N 49.733 43.130 61.230 -0.593 0.380  -0.523 H42 DHJ 23 
DHJ HO3 HO3 H 0 1 N N N 46.943 43.803 63.700 -3.301 2.606  -0.150 HO3 DHJ 24 
DHJ H1  H1  H 0 1 N N N 45.103 39.546 59.929 -1.077 -7.014 -1.723 H1  DHJ 25 
DHJ H7  H7  H 0 1 N N N 45.542 40.476 57.073 0.819  -5.036 -0.358 H7  DHJ 26 
# 
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 
DHJ O2 C3  DOUB N N 1  
DHJ C3 C1  SING N N 2  
DHJ C3 O4  SING N N 3  
DHJ O4 HO4 SING N N 4  
DHJ C1 C7  SING N N 5  
DHJ C1 H2  SING N N 6  
DHJ C1 H1  SING N N 7  
DHJ C7 P1  SING N N 8  
DHJ C7 H3  SING N N 9  
DHJ C7 H7  SING N N 10 
DHJ P1 O6  DOUB N N 11 
DHJ P1 C6  SING N N 12 
DHJ P1 O7  SING N N 13 
DHJ O7 HO7 SING N N 14 
DHJ C6 C5  SING N N 15 
DHJ C6 H61 SING N N 16 
DHJ C6 H62 SING N N 17 
DHJ C5 O5  DOUB N N 18 
DHJ C5 C4  SING N N 19 
DHJ C4 C2  SING N N 20 
DHJ C4 H41 SING N N 21 
DHJ C4 H42 SING N N 22 
DHJ C2 O1  DOUB N N 23 
DHJ C2 O3  SING N N 24 
DHJ O3 HO3 SING N N 25 
# 
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 
DHJ SMILES           ACDLabs              10.04 O=C(O)CCP(=O)(O)CC(=O)CC(=O)O                                                                       
DHJ InChI            InChI                1.02b InChI=1/C7H11O7P/c8-5(3-7(11)12)4-15(13,14)2-1-6(9)10/h1-4H2,(H,9,10)(H,11,12)(H,13,14)/f/h9,11,13H 
DHJ InChIKey         InChI                1.02b YKFFQOHPUCXFLE-KPFGWCCYCI                                                                           
DHJ SMILES_CANONICAL CACTVS               3.341 OC(=O)CC[P@](O)(=O)CC(=O)CC(O)=O                                                                    
DHJ SMILES           CACTVS               3.341 OC(=O)CC[P](O)(=O)CC(=O)CC(O)=O                                                                     
DHJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[P@](=O)(CC(=O)CC(=O)O)O)C(=O)O                                                                  
DHJ SMILES           "OpenEye OEToolkits" 1.5.0 C(CP(=O)(CC(=O)CC(=O)O)O)C(=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 
DHJ "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(R)-(2-carboxyethyl)(hydroxy)phosphoryl]-3-oxobutanoic acid" 
DHJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-carboxyethyl-hydroxy-phosphoryl)-3-oxo-butanoic acid"      
# 
