data_0AJ
# 
_chem_comp.id                                    0AJ 
_chem_comp.name                                  "(1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-11 
_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                        136.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0AJ 
_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        1XVK 
_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 
0AJ CA   CA   C 0 1 N N N -5.250 13.893 11.978 1.596  1.805  -0.045 CA   0AJ 1  
0AJ CB   CB   C 0 1 N N R -4.010 12.981 11.808 0.648  0.771  0.565  CB   0AJ 2  
0AJ SG   SG   S 0 1 N N N -3.422 12.907 10.091 1.454  -0.854 0.579  SG   0AJ 3  
0AJ CD   CD   C 0 1 N N N -2.032 11.816 10.491 1.703  -1.201 -1.184 CD   0AJ 4  
0AJ S    S    S 0 1 N N N -4.368 11.362 12.494 -0.870 0.685  -0.424 S    0AJ 5  
0AJ C1   C1   C 0 1 N N N -4.772 10.330 11.051 -1.921 -0.438 0.539  C1   0AJ 6  
0AJ C2   C2   C 0 1 N N N -6.028 10.663 10.334 -3.308 -0.513 -0.102 C2   0AJ 7  
0AJ HAC1 1HAC H 0 0 N N N -5.403 14.109 13.046 1.843  1.514  -1.066 HAC1 0AJ 8  
0AJ HAC2 2HAC H 0 0 N N N -5.090 14.835 11.433 1.112  2.782  -0.054 HAC2 0AJ 9  
0AJ HAC3 3HAC H 0 0 N N N -6.138 13.383 11.576 2.508  1.857  0.549  HAC3 0AJ 10 
0AJ HB   HB   H 0 1 N N N -3.172 13.420 12.369 0.401  1.063  1.586  HB   0AJ 11 
0AJ HDC1 1HDC H 0 0 N N N -1.464 11.595 9.576  2.115  -2.203 -1.302 HDC1 0AJ 12 
0AJ HDC2 2HDC H 0 0 N N N -1.374 12.312 11.220 0.748  -1.136 -1.706 HDC2 0AJ 13 
0AJ HDC3 3HDC H 0 0 N N N -2.414 10.878 10.920 2.397  -0.472 -1.603 HDC3 0AJ 14 
0AJ H1C1 1H1C H 0 0 N N N -3.947 10.439 10.331 -1.473 -1.431 0.554  H1C1 0AJ 15 
0AJ H1C2 2H1C H 0 0 N N N -4.915 9.313  11.444 -2.012 -0.064 1.559  H1C2 0AJ 16 
0AJ H2C1 1H2C H 0 0 N N N -6.853 10.745 11.057 -3.940 -1.188 0.476  H2C1 0AJ 17 
0AJ H2C2 2H2C H 0 0 N N N -5.906 11.621 9.806  -3.756 0.480  -0.117 H2C2 0AJ 18 
0AJ H2C3 3H2C H 0 0 N N N -6.256 9.870  9.607  -3.217 -0.886 -1.122 H2C3 0AJ 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 
0AJ CA CB   SING N N 1  
0AJ CA HAC1 SING N N 2  
0AJ CA HAC2 SING N N 3  
0AJ CA HAC3 SING N N 4  
0AJ CB SG   SING N N 5  
0AJ CB S    SING N N 6  
0AJ CB HB   SING N N 7  
0AJ SG CD   SING N N 8  
0AJ CD HDC1 SING N N 9  
0AJ CD HDC2 SING N N 10 
0AJ CD HDC3 SING N N 11 
0AJ S  C1   SING N N 12 
0AJ C1 C2   SING N N 13 
0AJ C1 H1C1 SING N N 14 
0AJ C1 H1C2 SING N N 15 
0AJ C2 H2C1 SING N N 16 
0AJ C2 H2C2 SING N N 17 
0AJ C2 H2C3 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 
0AJ SMILES           ACDLabs              10.04 "S(C)C(SCC)C"                                             
0AJ SMILES_CANONICAL CACTVS               3.341 "CCS[C@H](C)SC"                                           
0AJ SMILES           CACTVS               3.341 "CCS[CH](C)SC"                                            
0AJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCS[C@H](C)SC"                                           
0AJ SMILES           "OpenEye OEToolkits" 1.5.0 "CCSC(C)SC"                                               
0AJ InChI            InChI                1.03  "InChI=1S/C5H12S2/c1-4-7-5(2)6-3/h5H,4H2,1-3H3/t5-/m1/s1" 
0AJ InChIKey         InChI                1.03  RLVVEDPRNSYGPR-RXMQYKEDSA-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 
0AJ "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane" 
0AJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R)-1-ethylsulfanyl-1-methylsulfanyl-ethane"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0AJ "Create component"  2007-11-11 RCSB 
0AJ "Modify descriptor" 2011-06-04 RCSB 
# 
