data_SCC
# 
_chem_comp.id                                    SCC 
_chem_comp.name                                  "THIOETHYL GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 S" 
_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                         XL1 
_chem_comp.formula_weight                        62.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SCC 
_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        1EPQ 
_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 
SCC S   S   S 0 1 N N N 0.822  30.979 16.288 2.926  0.445  0.092  S   SCC 1 
SCC C1  C1  C 0 1 N N N -0.230 29.496 15.891 1.852  -0.868 0.734  C1  SCC 2 
SCC C2  C2  C 0 1 N N N -1.561 29.864 15.234 0.441  -0.350 0.940  C2  SCC 3 
SCC H11 1H1 H 0 1 N N N 0.333  28.764 15.265 1.850  -1.701 0.024  H11 SCC 4 
SCC H12 2H1 H 0 1 N N N -0.394 28.870 16.799 2.265  -1.229 1.681  H12 SCC 5 
SCC H21 1H2 H 0 1 N N N -2.191 28.975 14.996 0.416  0.472  1.663  H21 SCC 6 
SCC H22 2H2 H 0 1 N N N -2.124 30.595 15.859 0.000  0.000  0.000  H22 SCC 7 
SCC H23 3H2 H 0 1 N N N -1.396 30.489 14.325 -0.197 -1.150 1.327  H23 SCC 8 
SCC HS1 HS1 H 0 1 N N N 1.067  31.008 17.564 3.590  -0.327 -0.779 HS1 SCC 9 
# 
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 
SCC S   C1  SING N N 1 
SCC C1  C2  SING N N 2 
SCC C1  H11 SING N N 3 
SCC C1  H12 SING N N 4 
SCC C2  H21 SING N N 5 
SCC C2  H22 SING N N 6 
SCC C2  H23 SING N N 7 
SCC HS1 S   SING N N 8 
# 
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 
SCC SMILES           ACDLabs              10.04 SCC                              
SCC InChI            InChI                1.02b InChI=1/C2H6S/c1-2-3/h3H,2H2,1H3 
SCC InChIKey         InChI                1.02b DNJIEGIFACGWOD-UHFFFAOYAW        
SCC SMILES_CANONICAL CACTVS               3.341 CCS                              
SCC SMILES           CACTVS               3.341 CCS                              
SCC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCS                              
SCC SMILES           "OpenEye OEToolkits" 1.5.0 CCS                              
# 
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 
SCC "SYSTEMATIC NAME" ACDLabs              10.04 ethanethiol 
SCC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethanethiol 
# 
