data_EFS
# 
_chem_comp.id                                    EFS 
_chem_comp.name                                  "ETHYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H7 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-30 
_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                        126.048 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EFS 
_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        1P6B 
_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 
EFS C12  C12  C 0 1 N N N 55.930 -24.350 9.691  -0.187 0.173  3.107  C12  EFS 1  
EFS C11  C11  C 0 1 N N N 56.166 -25.442 8.687  0.261  -0.228 1.701  C11  EFS 2  
EFS O2   O2   O 0 1 N N N 57.278 -26.191 9.217  -0.552 0.437  0.733  O2   EFS 3  
EFS P    P    P 0 1 N N N 57.421 -27.754 8.936  -0.028 -0.028 -0.715 P    EFS 4  
EFS O4   O4   O 0 1 N N N 59.027 -27.870 8.996  -0.905 0.687  -1.859 O4   EFS 5  
EFS O1   O1   O 0 1 N N N 56.895 -28.625 10.151 1.518  0.387  -0.885 O1   EFS 6  
EFS O3   O3   O 0 1 N N N 57.035 -28.182 7.603  -0.160 -1.497 -0.839 O3   EFS 7  
EFS H121 1H12 H 0 0 N N N 55.070 -23.770 9.281  0.433  -0.335 3.845  H121 EFS 8  
EFS H122 2H12 H 0 0 N N N 55.775 -24.716 10.732 -0.085 1.251  3.227  H122 EFS 9  
EFS H123 3H12 H 0 0 N N N 56.831 -23.731 9.908  -1.229 -0.111 3.251  H123 EFS 10 
EFS H111 1H11 H 0 0 N N N 55.264 -26.060 8.469  1.303  0.056  1.557  H111 EFS 11 
EFS H112 2H11 H 0 0 N N N 56.320 -25.075 7.645  0.159  -1.306 1.581  H112 EFS 12 
EFS HO4  HO4  H 0 1 N N N 59.112 -28.801 8.828  -0.559 0.382  -2.709 HO4  EFS 13 
EFS HO1  HO1  H 0 1 N N N 56.980 -29.556 9.983  1.560  1.349  -0.798 HO1  EFS 14 
# 
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 
EFS C12 C11  SING N N 1  
EFS C12 H121 SING N N 2  
EFS C12 H122 SING N N 3  
EFS C12 H123 SING N N 4  
EFS C11 O2   SING N N 5  
EFS C11 H111 SING N N 6  
EFS C11 H112 SING N N 7  
EFS O2  P    SING N N 8  
EFS P   O4   SING N N 9  
EFS P   O1   SING N N 10 
EFS P   O3   DOUB N N 11 
EFS O4  HO4  SING N N 12 
EFS O1  HO1  SING N N 13 
# 
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 
EFS SMILES           ACDLabs              10.04 O=P(O)(O)OCC                                               
EFS InChI            InChI                1.02b InChI=1/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/f/h3-4H 
EFS InChIKey         InChI                1.02b ZJXZSIYSNXKHEA-ICLDPWEWCJ                                  
EFS SMILES_CANONICAL CACTVS               3.341 CCO[P](O)(O)=O                                             
EFS SMILES           CACTVS               3.341 CCO[P](O)(O)=O                                             
EFS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOP(=O)(O)O                                               
EFS SMILES           "OpenEye OEToolkits" 1.5.0 CCOP(=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 
EFS "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl dihydrogen phosphate" 
EFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl dihydrogen phosphate" 
# 
