data_DCD
# 
_chem_comp.id                                    DCD 
_chem_comp.name                                  "DIETHYLCARBAMODITHIOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-23 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        149.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DCD 
_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        1GQG 
_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 
DCD C5   C5   C 0 1 N N N 64.356 11.234 71.921 -1.099 -0.781 2.504  C5   DCD 1  
DCD C3   C3   C 0 1 N N N 65.176 11.280 73.214 -1.087 0.432  1.573  C3   DCD 2  
DCD N1   N1   N 0 1 N N N 65.756 9.975  73.493 -0.700 0.010  0.225  N1   DCD 3  
DCD C1   C1   C 0 1 N N N 65.193 9.114  74.363 0.598  0.005  -0.133 C1   DCD 4  
DCD S2   S2   S 0 1 N N N 65.828 7.645  74.663 1.807  0.368  1.024  S2   DCD 5  
DCD S1   S1   S 0 1 N N N 63.808 9.551  75.099 1.053  -0.373 -1.792 S1   DCD 6  
DCD C2   C2   C 0 1 N N N 66.992 9.730  72.753 -1.726 -0.405 -0.734 C2   DCD 7  
DCD C4   C4   C 0 1 N N N 68.179 10.175 73.598 -2.116 0.784  -1.612 C4   DCD 8  
DCD H5C1 1H5C H 0 0 N N N 63.912 12.234 71.707 -1.387 -0.467 3.507  H5C1 DCD 9  
DCD H5C2 2H5C H 0 0 N N N 63.581 10.432 71.949 -1.815 -1.515 2.134  H5C2 DCD 10 
DCD H5C3 3H5C H 0 0 N N N 64.956 10.854 71.062 -0.105 -1.227 2.533  H5C3 DCD 11 
DCD H3C1 1H3C H 0 0 N N N 64.576 11.660 74.073 -2.081 0.878  1.544  H3C1 DCD 12 
DCD H3C2 2H3C H 0 0 N N N 65.951 12.082 73.186 -0.371 1.166  1.944  H3C2 DCD 13 
DCD HS   HS   H 0 1 N N N 63.411 8.943  75.712 -0.224 -0.476 -2.379 HS   DCD 14 
DCD H2C1 1H2C H 0 0 N N N 66.985 10.210 71.747 -1.334 -1.206 -1.360 H2C1 DCD 15 
DCD H2C2 2H2C H 0 0 N N N 67.083 8.670  72.421 -2.604 -0.762 -0.195 H2C2 DCD 16 
DCD H4C1 1H4C H 0 0 N N N 69.122 9.988  73.033 -2.879 0.474  -2.326 H4C1 DCD 17 
DCD H4C2 2H4C H 0 0 N N N 68.186 9.695  74.604 -2.508 1.585  -0.986 H4C2 DCD 18 
DCD H4C3 3H4C H 0 0 N N N 68.088 11.235 73.930 -1.238 1.141  -2.151 H4C3 DCD 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 
DCD C5 C3   SING N N 1  
DCD C5 H5C1 SING N N 2  
DCD C5 H5C2 SING N N 3  
DCD C5 H5C3 SING N N 4  
DCD C3 N1   SING N N 5  
DCD C3 H3C1 SING N N 6  
DCD C3 H3C2 SING N N 7  
DCD N1 C1   SING N N 8  
DCD N1 C2   SING N N 9  
DCD C1 S2   DOUB N N 10 
DCD C1 S1   SING N N 11 
DCD S1 HS   SING N N 12 
DCD C2 C4   SING N N 13 
DCD C2 H2C1 SING N N 14 
DCD C2 H2C2 SING N N 15 
DCD C4 H4C1 SING N N 16 
DCD C4 H4C2 SING N N 17 
DCD C4 H4C3 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 
DCD SMILES           ACDLabs              10.04 "S=C(S)N(CC)CC"                                           
DCD SMILES_CANONICAL CACTVS               3.341 "CCN(CC)C(S)=S"                                           
DCD SMILES           CACTVS               3.341 "CCN(CC)C(S)=S"                                           
DCD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN(CC)C(=S)S"                                           
DCD SMILES           "OpenEye OEToolkits" 1.5.0 "CCN(CC)C(=S)S"                                           
DCD InChI            InChI                1.03  "InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)" 
DCD InChIKey         InChI                1.03  LMBWSYZSUOEYSN-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 
DCD "SYSTEMATIC NAME" ACDLabs              10.04 "diethylcarbamodithioic acid"      
DCD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "diethylaminomethanedithioic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DCD "Create component"  2001-11-23 EBI  
DCD "Modify descriptor" 2011-06-04 RCSB 
# 
