data_BME
# 
_chem_comp.id                                    BME 
_chem_comp.name                                  BETA-MERCAPTOETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 O 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                         SEO 
_chem_comp.formula_weight                        78.133 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BME 
_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        1DIF 
_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 
BME C1  C1  C 0 1 N N N 15.380 16.489 22.967 0.474  0.000  1.059  C1  BME 1  
BME C2  C2  C 0 1 N N N 15.341 15.038 23.446 -0.621 0.000  -0.007 C2  BME 2  
BME O1  O1  O 0 1 N N N 15.298 16.553 21.552 -0.125 0.000  2.357  O1  BME 3  
BME S2  S2  S 0 1 N N N 16.850 14.106 23.075 0.138  0.000  -1.654 S2  BME 4  
BME H11 1H1 H 0 1 N N N 16.291 16.993 23.295 1.092  0.890  0.945  H11 BME 5  
BME H12 2H1 H 0 1 N N N 14.525 17.044 23.355 1.092  -0.890 0.945  H12 BME 6  
BME H21 1H2 H 0 1 N N N 15.196 15.022 24.526 -1.240 -0.890 0.106  H21 BME 7  
BME H22 2H2 H 0 1 N N N 14.487 14.508 23.016 -1.240 0.890  0.106  H22 BME 8  
BME HO1 HO1 H 0 1 N N N 14.835 17.373 21.345 0.598  0.000  2.999  HO1 BME 9  
BME HS2 HS2 H 0 1 N N N 16.825 13.204 23.372 -0.965 0.000  -2.422 HS2 BME 10 
# 
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 
BME C1 C2  SING N N 1 
BME C1 O1  SING N N 2 
BME C1 H11 SING N N 3 
BME C1 H12 SING N N 4 
BME C2 S2  SING N N 5 
BME C2 H21 SING N N 6 
BME C2 H22 SING N N 7 
BME O1 HO1 SING N N 8 
BME S2 HS2 SING N N 9 
# 
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 
BME SMILES           ACDLabs              10.04 OCCS                                
BME InChI            InChI                1.02b InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2 
BME InChIKey         InChI                1.02b DGVVWUTYPXICAM-UHFFFAOYAT           
BME SMILES_CANONICAL CACTVS               3.341 OCCS                                
BME SMILES           CACTVS               3.341 OCCS                                
BME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CS)O                              
BME SMILES           "OpenEye OEToolkits" 1.5.0 C(CS)O                              
# 
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 
BME "SYSTEMATIC NAME" ACDLabs              10.04 2-sulfanylethanol 
BME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-sulfanylethanol 
# 
