data_DBC # _chem_comp.id DBC _chem_comp.name "(4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-21 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 182.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DBC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DBC O4 O4 O 0 1 N N N 5.970 66.399 -4.075 -0.038 3.111 -0.451 O4 DBC 1 DBC C5 C5 C 0 1 N N N 7.250 66.575 -3.368 0.000 1.972 0.412 C5 DBC 2 DBC O3 O3 O 0 1 N N N 7.998 67.808 -3.691 -1.172 1.173 0.207 O3 DBC 3 DBC O2 O2 O 0 1 N N N 7.062 66.526 -1.932 1.161 1.179 0.112 O2 DBC 4 DBC C2 C2 C 0 1 N N S 7.970 67.460 -1.367 0.731 -0.191 0.301 C2 DBC 5 DBC C1 C1 C 0 1 N N N 7.336 68.024 -0.096 1.571 -1.150 -0.545 C1 DBC 6 DBC S1 S1 S 0 1 N N N 7.169 66.786 1.217 3.279 -1.157 0.064 S1 DBC 7 DBC C3 C3 C 0 1 N N S 8.248 68.487 -2.463 -0.730 -0.136 -0.209 C3 DBC 8 DBC C4 C4 C 0 1 N N N 9.682 69.008 -2.534 -1.576 -1.227 0.452 C4 DBC 9 DBC S4 S4 S 0 1 N N N 10.122 70.041 -1.090 -3.277 -1.134 -0.170 S4 DBC 10 DBC HO4 HO4 H 0 1 N N N 5.261 66.361 -3.443 0.726 3.696 -0.364 HO4 DBC 11 DBC H5 H5 H 0 1 N N N 7.859 65.733 -3.729 0.042 2.301 1.450 H5 DBC 12 DBC H2 H2 H 0 1 N N N 8.935 67.036 -1.053 0.767 -0.470 1.355 H2 DBC 13 DBC H11 1H1 H 0 1 N N N 7.973 68.840 0.276 1.156 -2.156 -0.474 H11 DBC 14 DBC H12 2H1 H 0 1 N N N 6.325 68.372 -0.355 1.557 -0.824 -1.585 H12 DBC 15 DBC HS1 HS1 H 0 1 N N N 7.129 65.598 0.691 3.891 -2.027 -0.759 HS1 DBC 16 DBC H3 H3 H 0 1 N N N 7.617 69.364 -2.256 -0.763 -0.226 -1.294 H3 DBC 17 DBC H41 1H4 H 0 1 N N N 10.365 68.146 -2.568 -1.155 -2.204 0.216 H41 DBC 18 DBC H42 2H4 H 0 1 N N N 9.769 69.634 -3.434 -1.576 -1.082 1.532 H42 DBC 19 DBC HS4 HS4 H 0 1 N N N 10.226 69.289 -0.034 -3.894 -2.133 0.485 HS4 DBC 20 # 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 DBC O4 C5 SING N N 1 DBC O4 HO4 SING N N 2 DBC C5 O3 SING N N 3 DBC C5 O2 SING N N 4 DBC C5 H5 SING N N 5 DBC O3 C3 SING N N 6 DBC O2 C2 SING N N 7 DBC C2 C1 SING N N 8 DBC C2 C3 SING N N 9 DBC C2 H2 SING N N 10 DBC C1 S1 SING N N 11 DBC C1 H11 SING N N 12 DBC C1 H12 SING N N 13 DBC S1 HS1 SING N N 14 DBC C3 C4 SING N N 15 DBC C3 H3 SING N N 16 DBC C4 S4 SING N N 17 DBC C4 H41 SING N N 18 DBC C4 H42 SING N N 19 DBC S4 HS4 SING N N 20 # 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 DBC SMILES ACDLabs 10.04 "SCC1OC(O)OC1CS" DBC SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1O[C@H](CS)[C@@H](CS)O1" DBC SMILES CACTVS 3.341 "O[CH]1O[CH](CS)[CH](CS)O1" DBC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H](OC(O1)O)CS)S" DBC SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(OC(O1)O)CS)S" DBC InChI InChI 1.03 "InChI=1S/C5H10O3S2/c6-5-7-3(1-9)4(2-10)8-5/h3-6,9-10H,1-2H2/t3-,4-/m1/s1" DBC InChIKey InChI 1.03 URSOFHABYVLXDS-QWWZWVQMSA-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 DBC "SYSTEMATIC NAME" ACDLabs 10.04 "(4S,5S)-4,5-bis(sulfanylmethyl)-1,3-dioxolan-2-ol" DBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5S)-4,5-bis(sulfanylmethyl)-1,3-dioxolan-2-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 DBC "Create component" 2007-06-21 RCSB DBC "Modify descriptor" 2011-06-04 RCSB #