data_XL1
# 
_chem_comp.id                                    XL1 
_chem_comp.name                                  ETHANETHIOL 
_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                     1999-09-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      SCC 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        62.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XL1 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
XL1 CA  CA  C 0 1 N N N 9.826  27.486 27.789 -0.364 0.000  1.703  CA  XL1 1 
XL1 CB  CB  C 0 1 N N N 11.068 27.074 28.525 0.675  0.000  0.580  CB  XL1 2 
XL1 SG  SG  S 0 1 N N N 11.083 25.295 28.905 -0.168 0.000  -1.025 SG  XL1 3 
XL1 HA1 1HA H 0 1 N N N 9.816  28.576 27.556 -0.988 -0.890 1.620  HA1 XL1 4 
XL1 HA2 2HA H 0 1 N N N 9.682  26.875 26.867 0.142  0.000  2.668  HA2 XL1 5 
XL1 HA3 3HA H 0 1 N N N 8.908  27.184 28.346 -0.988 0.890  1.620  HA3 XL1 6 
XL1 HB1 1HB H 0 1 N N N 11.985 27.375 27.967 1.299  0.890  0.663  HB1 XL1 7 
XL1 HB2 2HB H 0 1 N N N 11.212 27.684 29.446 1.298  -0.890 0.663  HB2 XL1 8 
XL1 HSG HSG H 0 1 N N N 11.868 25.034 29.370 0.895  0.000  -1.847 HSG XL1 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 
XL1 CA CB  SING N N 1 
XL1 CA HA1 SING N N 2 
XL1 CA HA2 SING N N 3 
XL1 CA HA3 SING N N 4 
XL1 CB SG  SING N N 5 
XL1 CB HB1 SING N N 6 
XL1 CB HB2 SING N N 7 
XL1 SG HSG 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 
XL1 SMILES           ACDLabs              10.04 SCC                              
XL1 InChI            InChI                1.02b InChI=1/C2H6S/c1-2-3/h3H,2H2,1H3 
XL1 InChIKey         InChI                1.02b DNJIEGIFACGWOD-UHFFFAOYAW        
XL1 SMILES_CANONICAL CACTVS               3.341 CCS                              
XL1 SMILES           CACTVS               3.341 CCS                              
XL1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCS                              
XL1 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 
XL1 "SYSTEMATIC NAME" ACDLabs              10.04 ethanethiol 
XL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethanethiol 
# 
