data_9DC # _chem_comp.id 9DC _chem_comp.name "(2S)-2,3-disulfanylpropan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-20 _chem_comp.pdbx_modified_date 2019-03-15 _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 124.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9DC _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 5ZJ8 _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 9DC OAE O1 O 0 1 N N N -1.928 0.231 -17.132 2.411 1.332 0.098 OAE 9DC 1 9DC CAD C1 C 0 1 N N N -2.444 0.149 -15.835 1.966 -0.015 -0.079 CAD 9DC 2 9DC CAC C2 C 0 1 N N S -3.804 -0.543 -15.954 0.503 -0.130 0.354 CAC 9DC 3 9DC SAF S1 S 0 1 N N N -4.725 -0.321 -14.408 -0.105 -1.800 -0.008 SAF 9DC 4 9DC CAB C3 C 0 1 N N N -3.578 -2.029 -16.231 -0.337 0.896 -0.410 CAB 9DC 5 9DC SAA S2 S 0 1 N N N -5.100 -3.021 -16.338 -2.071 0.760 0.104 SAA 9DC 6 9DC H1 H1 H 0 1 N N N -1.079 0.656 -17.109 3.332 1.478 -0.157 H1 9DC 7 9DC H2 H2 H 0 1 N N N -1.772 -0.441 -15.195 2.057 -0.292 -1.129 H2 9DC 8 9DC H3 H3 H 0 1 N N N -2.565 1.156 -15.410 2.578 -0.682 0.527 H3 9DC 9 9DC H4 H4 H 0 1 N N N -4.401 -0.086 -16.757 0.425 0.062 1.424 H4 9DC 10 9DC H5 H5 H 0 1 N N N -4.823 0.973 -14.335 0.048 -1.895 -1.341 H5 9DC 11 9DC H6 H6 H 0 1 N N N -2.958 -2.439 -15.420 0.029 1.900 -0.192 H6 9DC 12 9DC H7 H7 H 0 1 N N N -3.040 -2.122 -17.186 -0.259 0.705 -1.480 H7 9DC 13 9DC H8 H8 H 0 1 N N N -4.631 -4.211 -16.573 -2.681 1.704 -0.636 H8 9DC 14 # # 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 9DC OAE CAD SING N N 1 9DC SAA CAB SING N N 2 9DC CAB CAC SING N N 3 9DC CAC CAD SING N N 4 9DC CAC SAF SING N N 5 9DC OAE H1 SING N N 6 9DC CAD H2 SING N N 7 9DC CAD H3 SING N N 8 9DC CAC H4 SING N N 9 9DC SAF H5 SING N N 10 9DC CAB H6 SING N N 11 9DC CAB H7 SING N N 12 9DC SAA H8 SING N N 13 # # 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 9DC SMILES ACDLabs 12.01 "OCC(S)CS" 9DC InChI InChI 1.03 "InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2/t3-/m0/s1" 9DC InChIKey InChI 1.03 WQABCVAJNWAXTE-VKHMYHEASA-N 9DC SMILES_CANONICAL CACTVS 3.385 "OC[C@H](S)CS" 9DC SMILES CACTVS 3.385 "OC[CH](S)CS" 9DC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H](CS)S)O" 9DC SMILES "OpenEye OEToolkits" 2.0.6 "C(C(CS)S)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 9DC "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,3-disulfanylpropan-1-ol" 9DC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2,3-bis(sulfanyl)propan-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9DC "Create component" 2018-03-20 PDBJ 9DC "Initial release" 2019-03-20 RCSB ##