data_DEP
# 
_chem_comp.id                                    DEP 
_chem_comp.name                                  "DIETHYL PHOSPHONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H11 O3 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                    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                        138.102 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DQY 
_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 
DEP C1  C1  C 0 1 N N N 72.371 9.045  10.856 0.444  -0.772 -0.631 C1  DEP 1  
DEP C2  C2  C 0 1 N N N 71.508 9.295  9.646  -0.147 0.284  0.278  C2  DEP 2  
DEP C3  C3  C 0 1 N N N 73.744 10.813 14.354 4.364  0.260  -1.584 C3  DEP 3  
DEP C4  C4  C 0 1 N N N 74.740 10.661 15.508 5.559  1.032  -2.102 C4  DEP 4  
DEP O1  O1  O 0 1 N N N 73.426 10.039 10.904 1.540  -0.214 -1.335 O1  DEP 5  
DEP O2  O2  O 0 1 N N N 74.110 9.768  13.452 3.664  -0.298 -2.682 O2  DEP 6  
DEP O3  O3  O 0 1 N N N 75.402 11.252 11.796 1.533  -1.418 -3.634 O3  DEP 7  
DEP P   P   P 0 1 N N N 74.659 9.988  11.965 2.331  -1.180 -2.378 P   DEP 8  
DEP H11 1H1 H 0 1 N N N 71.777 9.012  11.799 -0.301 -1.115 -1.355 H11 DEP 9  
DEP H12 2H1 H 0 1 N N N 72.769 8.003  10.883 0.798  -1.627 -0.048 H12 DEP 10 
DEP H21 1H2 H 0 1 N N N 70.696 8.530  9.609  -0.998 -0.115 0.837  H21 DEP 11 
DEP H22 2H2 H 0 1 N N N 71.109 10.336 9.618  0.604  0.646  0.988  H22 DEP 12 
DEP H23 3H2 H 0 1 N N N 72.101 9.327  8.702  -0.480 1.151  -0.302 H23 DEP 13 
DEP H31 1H3 H 0 1 N N N 72.673 10.799 14.664 3.688  0.922  -1.034 H31 DEP 14 
DEP H32 2H3 H 0 1 N N N 73.720 11.829 13.896 4.688  -0.550 -0.924 H32 DEP 15 
DEP H41 1H4 H 0 1 N N N 74.454 11.476 16.212 6.123  1.478  -1.277 H41 DEP 16 
DEP H42 2H4 H 0 1 N N N 74.763 9.644  15.965 6.225  0.377  -2.672 H42 DEP 17 
DEP H43 3H4 H 0 1 N N N 75.810 10.674 15.197 5.238  1.829  -2.781 H43 DEP 18 
DEP HP1 HP1 H 0 1 N Y N 75.531 8.893  11.727 2.803  -2.236 -1.569 HP1 DEP 19 
# 
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 
DEP C1  C2  SING N N 1  
DEP C1  O1  SING N N 2  
DEP C1  H11 SING N N 3  
DEP C1  H12 SING N N 4  
DEP C2  H21 SING N N 5  
DEP C2  H22 SING N N 6  
DEP C2  H23 SING N N 7  
DEP C3  C4  SING N N 8  
DEP C3  O2  SING N N 9  
DEP C3  H31 SING N N 10 
DEP C3  H32 SING N N 11 
DEP C4  H41 SING N N 12 
DEP C4  H42 SING N N 13 
DEP C4  H43 SING N N 14 
DEP O1  P   SING N N 15 
DEP O2  P   SING N N 16 
DEP O3  P   DOUB N N 17 
DEP HP1 P   SING N N 18 
# 
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 
DEP SMILES           ACDLabs              10.04 O=P(OCC)OCC                                       
DEP InChI            InChI                1.02b InChI=1/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3 
DEP InChIKey         InChI                1.02b MJUJXFBTEFXVKU-UHFFFAOYAQ                         
DEP SMILES_CANONICAL CACTVS               3.341 CCO[PH](=O)OCC                                    
DEP SMILES           CACTVS               3.341 CCO[PH](=O)OCC                                    
DEP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOP(=O)OCC                                       
DEP SMILES           "OpenEye OEToolkits" 1.5.0 CCOP(=O)OCC                                       
# 
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 
DEP "SYSTEMATIC NAME" ACDLabs              10.04 "diethyl phosphonate"        
DEP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-ethoxyphosphonoyloxyethane 
# 
