data_S3H
# 
_chem_comp.id                                    S3H 
_chem_comp.name                                  trisulfane 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H2 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-05-11 
_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                        98.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S3H 
_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        3H8I 
_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 
S3H S3  S3  S 0 1 N N N -78.771 9.273  -20.250 1.604  -0.434 0.000  S3  S3H 1 
S3H S2  S2  S 0 1 N N N -76.808 9.488  -19.723 0.000  0.842  -0.000 S2  S3H 2 
S3H S1  S1  S 0 1 N N N -76.010 10.881 -21.131 -1.604 -0.434 0.000  S1  S3H 3 
S3H HS3 HS3 H 0 1 N N N -79.506 9.227  -19.178 2.657  0.403  -0.000 HS3 S3H 4 
S3H HS1 HS1 H 0 1 N N N -75.848 12.035 -20.555 -2.657 0.403  -0.000 HS1 S3H 5 
# 
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 
S3H S3 S2  SING N N 1 
S3H S3 HS3 SING N N 2 
S3H S1 S2  SING N N 3 
S3H S1 HS1 SING N N 4 
# 
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 
S3H SMILES           ACDLabs              10.04 SSS                         
S3H SMILES_CANONICAL CACTVS               3.341 SSS                         
S3H SMILES           CACTVS               3.341 SSS                         
S3H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 SSS                         
S3H SMILES           "OpenEye OEToolkits" 1.5.0 SSS                         
S3H InChI            InChI                1.03  InChI=1S/H2S3/c1-3-2/h1-2H  
S3H InChIKey         InChI                1.03  KBMBVTRWEAAZEY-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 
S3H "SYSTEMATIC NAME" ACDLabs 10.04 trisulfane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
S3H "Create component"  2009-05-11 RCSB 
S3H "Modify descriptor" 2011-06-04 RCSB 
#