data_6LN # _chem_comp.id 6LN _chem_comp.name ethane-1,2-dithiol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-02 _chem_comp.pdbx_modified_date 2016-08-05 _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 94.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6LN _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 5JNE _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 6LN C1 C1 C 0 1 N N N 13.351 -1.017 62.538 -0.506 -0.574 0.000 C1 6LN 1 6LN S1 S1 S 0 1 N N N 14.708 0.066 63.066 -2.189 0.104 -0.000 S1 6LN 2 6LN C2 C2 C 0 1 N N N 12.190 -0.204 61.968 0.506 0.574 -0.000 C2 6LN 3 6LN S2 S2 S 0 1 N N N 10.613 -1.082 62.171 2.189 -0.104 0.000 S2 6LN 4 6LN H1 H1 H 0 1 N N N 12.995 -1.595 63.404 -0.361 -1.186 0.890 H1 6LN 5 6LN H2 H2 H 0 1 N N N 13.721 -1.706 61.765 -0.361 -1.186 -0.890 H2 6LN 6 6LN H3 H3 H 0 1 N N N 15.580 -0.790 63.511 -2.959 -0.998 0.000 H3 6LN 7 6LN H4 H4 H 0 1 N N N 12.367 -0.027 60.897 0.361 1.186 -0.890 H4 6LN 8 6LN H5 H5 H 0 1 N N N 12.134 0.760 62.494 0.361 1.186 0.890 H5 6LN 9 6LN H6 H6 H 0 1 N N N 9.769 -0.249 61.637 2.959 0.998 -0.000 H6 6LN 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 6LN C2 S2 SING N N 1 6LN C2 C1 SING N N 2 6LN C1 S1 SING N N 3 6LN C1 H1 SING N N 4 6LN C1 H2 SING N N 5 6LN S1 H3 SING N N 6 6LN C2 H4 SING N N 7 6LN C2 H5 SING N N 8 6LN S2 H6 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 6LN SMILES ACDLabs 12.01 "C(S)CS" 6LN InChI InChI 1.03 InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 6LN InChIKey InChI 1.03 VYMPLPIFKRHAAC-UHFFFAOYSA-N 6LN SMILES_CANONICAL CACTVS 3.385 SCCS 6LN SMILES CACTVS 3.385 SCCS 6LN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(CS)S" 6LN SMILES "OpenEye OEToolkits" 2.0.4 "C(CS)S" # 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 6LN "SYSTEMATIC NAME" ACDLabs 12.01 ethane-1,2-dithiol 6LN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 ethane-1,2-dithiol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6LN "Create component" 2016-05-02 RCSB 6LN "Initial release" 2016-08-10 RCSB #