data_DTT # _chem_comp.id DTT _chem_comp.name "2,3-DIHYDROXY-1,4-DITHIOBUTANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,4-DITHIOTHREITOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 154.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DTT _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 1DK8 _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 DTT S1 S1 S 0 1 N N N 3.613 21.875 25.371 -0.052 -0.255 -3.408 S1 DTT 1 DTT C1 C1 C 0 1 N N N 2.114 21.652 24.350 0.740 -0.255 -1.777 C1 DTT 2 DTT C2 C2 C 0 1 N N R 1.317 22.899 24.012 -0.334 -0.255 -0.688 C2 DTT 3 DTT O2 O2 O 0 1 N N N 0.570 23.184 25.182 -1.148 0.910 -0.822 O2 DTT 4 DTT C3 C3 C 0 1 N N R 0.313 22.713 22.814 0.334 -0.255 0.688 C3 DTT 5 DTT O3 O3 O 0 1 N N N -0.922 23.332 23.201 1.147 0.911 0.822 O3 DTT 6 DTT C4 C4 C 0 1 N N N 0.740 23.463 21.538 -0.740 -0.256 1.777 C4 DTT 7 DTT S4 S4 S 0 1 N N N 2.395 23.126 20.757 0.052 -0.255 3.408 S4 DTT 8 DTT HS1 HS1 H 0 1 N N N 4.111 21.094 25.582 1.036 -0.255 -4.197 HS1 DTT 9 DTT H11 1H1 H 0 1 N N N 2.381 21.115 23.409 1.360 0.635 -1.675 H11 DTT 10 DTT H12 2H1 H 0 1 N N N 1.444 20.902 24.832 1.361 -1.144 -1.675 H12 DTT 11 DTT H2 H2 H 0 1 N N N 2.017 23.707 23.697 -0.954 -1.146 -0.790 H2 DTT 12 DTT HO2 HO2 H 0 1 N N N 0.071 23.964 24.970 -0.562 1.673 -0.725 HO2 DTT 13 DTT H3 H3 H 0 1 N N N 0.255 21.620 22.600 0.955 -1.145 0.790 H3 DTT 14 DTT HO3 HO3 H 0 1 N N N -1.527 23.219 22.478 0.560 1.674 0.725 HO3 DTT 15 DTT H41 1H4 H 0 1 N N N -0.048 23.314 20.764 -1.361 0.633 1.675 H41 DTT 16 DTT H42 2H4 H 0 1 N N N 0.661 24.558 21.732 -1.360 -1.146 1.675 H42 DTT 17 DTT HS2 HS2 H 0 1 N N N 2.658 23.588 19.970 -1.036 -0.256 4.197 HS2 DTT 18 # # 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 DTT S1 C1 SING N N 1 DTT S1 HS1 SING N N 2 DTT C1 C2 SING N N 3 DTT C1 H11 SING N N 4 DTT C1 H12 SING N N 5 DTT C2 O2 SING N N 6 DTT C2 C3 SING N N 7 DTT C2 H2 SING N N 8 DTT O2 HO2 SING N N 9 DTT C3 O3 SING N N 10 DTT C3 C4 SING N N 11 DTT C3 H3 SING N N 12 DTT O3 HO3 SING N N 13 DTT C4 S4 SING N N 14 DTT C4 H41 SING N N 15 DTT C4 H42 SING N N 16 DTT S4 HS2 SING N N 17 # # 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 DTT SMILES ACDLabs 10.04 "SCC(O)C(O)CS" DTT SMILES_CANONICAL CACTVS 3.341 "O[C@@H](CS)[C@@H](O)CS" DTT SMILES CACTVS 3.341 "O[CH](CS)[CH](O)CS" DTT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]([C@H](CS)O)O)S" DTT SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(CS)O)O)S" DTT InChI InChI 1.03 "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1" DTT InChIKey InChI 1.03 VHJLVAABSRFDPM-IMJSIDKUSA-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 DTT "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R)-1,4-disulfanylbutane-2,3-diol" DTT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-1,4-bis-sulfanylbutane-2,3-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DTT "Create component" 1999-07-08 EBI DTT "Modify descriptor" 2011-06-04 RCSB DTT "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DTT _pdbx_chem_comp_synonyms.name "1,4-DITHIOTHREITOL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##