data_DPJ
# 
_chem_comp.id                                    DPJ 
_chem_comp.name                                  "O,O-DIETHYL HYDROGEN THIOPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H11 O3 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-30 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        170.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DPJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2R1L 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
DPJ O4  O4  O 0 1 N N N 30.304 20.049 -2.716 0.000  -0.424 1.893  O4  DPJ 1  
DPJ P2  P2  P 0 1 N N N 29.261 20.078 -1.502 0.000  -0.109 0.314  P2  DPJ 2  
DPJ S1  S1  S 0 1 N N N 27.742 19.456 -2.335 -0.000 -1.711 -0.639 S1  DPJ 3  
DPJ O3  O3  O 0 1 N N N 29.630 19.145 -0.268 -1.315 0.740  -0.064 O3  DPJ 4  
DPJ C7  C7  C 0 1 N N N 30.716 19.494 0.616  -2.618 0.161  -0.145 C7  DPJ 5  
DPJ C9  C9  C 0 1 N N N 31.221 18.233 1.296  -3.633 1.241  -0.525 C9  DPJ 6  
DPJ O5  O5  O 0 1 N N N 29.213 21.524 -0.932 1.315  0.740  -0.064 O5  DPJ 7  
DPJ C6  C6  C 0 1 N N N 28.662 22.004 0.286  2.618  0.161  -0.145 C6  DPJ 8  
DPJ C8  C8  C 0 1 N N N 29.086 23.469 0.267  3.633  1.241  -0.525 C8  DPJ 9  
DPJ H91 1H9 H 0 1 N N N 31.343 17.436 0.548  -3.631 2.024  0.234  H91 DPJ 10 
DPJ H92 2H9 H 0 1 N N N 32.190 18.438 1.775  -3.365 1.670  -1.490 H92 DPJ 11 
DPJ H93 3H9 H 0 1 N N N 30.496 17.912 2.058  -4.628 0.800  -0.587 H93 DPJ 12 
DPJ H71 1H7 H 0 1 N N N 31.531 19.954 0.038  -2.621 -0.622 -0.904 H71 DPJ 13 
DPJ H72 2H7 H 0 1 N N N 30.365 20.210 1.373  -2.887 -0.267 0.820  H72 DPJ 14 
DPJ HO4 HO4 H 0 1 N N N 29.831 20.043 -3.540 0.000  0.365  2.452  HO4 DPJ 15 
DPJ H61 1H6 H 0 1 N N N 27.568 21.890 0.318  2.887  -0.267 0.820  H61 DPJ 16 
DPJ H62 2H6 H 0 1 N N N 29.009 21.455 1.174  2.621  -0.622 -0.904 H62 DPJ 17 
DPJ H81 1H8 H 0 1 N N N 29.188 23.835 1.299  3.365  1.670  -1.490 H81 DPJ 18 
DPJ H82 2H8 H 0 1 N N N 30.051 23.565 -0.253 3.631  2.024  0.234  H82 DPJ 19 
DPJ H83 3H8 H 0 1 N N N 28.325 24.064 -0.259 4.628  0.800  -0.587 H83 DPJ 20 
# 
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 
DPJ O4 P2  SING N N 1  
DPJ O4 HO4 SING N N 2  
DPJ P2 O3  SING N N 3  
DPJ P2 S1  DOUB N N 4  
DPJ P2 O5  SING N N 5  
DPJ O3 C7  SING N N 6  
DPJ C7 C9  SING N N 7  
DPJ C7 H71 SING N N 8  
DPJ C7 H72 SING N N 9  
DPJ C9 H91 SING N N 10 
DPJ C9 H92 SING N N 11 
DPJ C9 H93 SING N N 12 
DPJ O5 C6  SING N N 13 
DPJ C6 C8  SING N N 14 
DPJ C6 H61 SING N N 15 
DPJ C6 H62 SING N N 16 
DPJ C8 H81 SING N N 17 
DPJ C8 H82 SING N N 18 
DPJ C8 H83 SING N N 19 
# 
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 
DPJ SMILES           ACDLabs              10.04 "S=P(O)(OCC)OCC"                                             
DPJ SMILES_CANONICAL CACTVS               3.341 "CCO[P](O)(=S)OCC"                                           
DPJ SMILES           CACTVS               3.341 "CCO[P](O)(=S)OCC"                                           
DPJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOP(=S)(O)OCC"                                             
DPJ SMILES           "OpenEye OEToolkits" 1.5.0 "CCOP(=S)(O)OCC"                                             
DPJ InChI            InChI                1.03  "InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)" 
DPJ InChIKey         InChI                1.03  PKUWKAXTAVNIJR-UHFFFAOYSA-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 
DPJ "SYSTEMATIC NAME" ACDLabs              10.04 "O,O-diethyl hydrogen thiophosphate"       
DPJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 diethoxy-hydroxy-sulfanylidene-phosphorane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DPJ "Create component"  2007-08-30 EBI  
DPJ "Modify descriptor" 2011-06-04 RCSB 
#