data_58Y # _chem_comp.id 58Y _chem_comp.name "(2R,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methylhexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-26 _chem_comp.pdbx_modified_date 2016-09-02 _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 221.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58Y _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 5DF0 _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 58Y C1 C1 C 0 1 N N R -113.311 16.557 298.273 -0.210 0.695 -1.140 C1 58Y 1 58Y C2 C2 C 0 1 N N R -112.259 17.240 298.951 -0.863 -0.684 -0.896 C2 58Y 2 58Y C3 C3 C 0 1 N N R -111.118 16.362 299.230 -0.362 -1.281 0.424 C3 58Y 3 58Y C4 C4 C 0 1 N N R -111.486 15.013 299.856 1.164 -1.244 0.484 C4 58Y 4 58Y C5 C5 C 0 1 N N R -112.714 14.347 299.221 1.611 0.220 0.374 C5 58Y 5 58Y C6 C6 C 0 1 N N N -113.202 13.167 300.122 3.136 0.303 0.463 C6 58Y 6 58Y C7 C7 C 0 1 N N R -112.126 17.916 296.547 -2.706 0.787 -0.122 C7 58Y 7 58Y C8 C8 C 0 1 N N N -110.979 17.855 295.511 -3.348 0.529 1.243 C8 58Y 8 58Y N2 N1 N 0 1 N N N -111.613 18.279 297.861 -2.319 -0.489 -0.756 N2 58Y 9 58Y S1 S1 S 0 1 N N N -112.784 16.454 296.747 -1.131 1.713 0.078 S1 58Y 10 58Y O3 O1 O 0 1 N N N -110.214 17.068 300.112 -0.805 -2.636 0.526 O3 58Y 11 58Y O4 O2 O 0 1 N N N -111.659 15.150 301.253 1.708 -1.997 -0.601 O4 58Y 12 58Y O5 O3 O 0 1 N N N -113.744 15.178 299.046 1.173 0.719 -0.889 O5 58Y 13 58Y O6 O4 O 0 1 N N N -114.506 13.470 300.566 3.538 1.674 0.477 O6 58Y 14 58Y H1 H1 H 0 1 N N N -114.204 17.199 298.257 -0.410 1.028 -2.158 H1 58Y 15 58Y H2 H2 H 0 1 N N N -112.599 17.788 299.842 -0.641 -1.358 -1.723 H2 58Y 16 58Y H3 H3 H 0 1 N N N -110.597 16.158 298.283 -0.769 -0.706 1.256 H3 58Y 17 58Y H4 H4 H 0 1 N N N -110.634 14.339 299.680 1.505 -1.663 1.431 H4 58Y 18 58Y H5 H5 H 0 1 N N N -112.400 13.917 298.259 1.162 0.803 1.178 H5 58Y 19 58Y H6 H6 H 0 1 N N N -113.213 12.233 299.541 3.473 -0.184 1.378 H6 58Y 20 58Y H7 H7 H 0 1 N N N -112.530 13.054 300.986 3.578 -0.197 -0.399 H7 58Y 21 58Y H8 H8 H 0 1 N N N -112.902 18.619 296.211 -3.391 1.338 -0.766 H8 58Y 22 58Y H9 H9 H 0 1 N N N -110.543 18.857 295.387 -3.579 1.481 1.721 H9 58Y 23 58Y H10 H10 H 0 1 N N N -110.204 17.159 295.863 -4.266 -0.043 1.110 H10 58Y 24 58Y H11 H11 H 0 1 N N N -111.375 17.506 294.546 -2.657 -0.034 1.869 H11 58Y 25 58Y H12 H12 H 0 1 N N N -110.616 18.206 297.870 -2.745 -1.271 -0.283 H12 58Y 26 58Y H14 H14 H 0 1 N N N -109.465 16.516 300.307 -0.526 -3.081 1.338 H14 58Y 27 58Y H15 H15 H 0 1 N N N -110.891 15.563 301.629 2.675 -2.015 -0.622 H15 58Y 28 58Y H16 H16 H 0 1 N N N -114.825 12.765 301.117 4.494 1.803 0.533 H16 58Y 29 # 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 58Y C8 C7 SING N N 1 58Y C7 S1 SING N N 2 58Y C7 N2 SING N N 3 58Y S1 C1 SING N N 4 58Y N2 C2 SING N N 5 58Y C1 C2 SING N N 6 58Y C1 O5 SING N N 7 58Y C2 C3 SING N N 8 58Y O5 C5 SING N N 9 58Y C5 C4 SING N N 10 58Y C5 C6 SING N N 11 58Y C3 C4 SING N N 12 58Y C3 O3 SING N N 13 58Y C4 O4 SING N N 14 58Y C6 O6 SING N N 15 58Y C1 H1 SING N N 16 58Y C2 H2 SING N N 17 58Y C3 H3 SING N N 18 58Y C4 H4 SING N N 19 58Y C5 H5 SING N N 20 58Y C6 H6 SING N N 21 58Y C6 H7 SING N N 22 58Y C7 H8 SING N N 23 58Y C8 H9 SING N N 24 58Y C8 H10 SING N N 25 58Y C8 H11 SING N N 26 58Y N2 H12 SING N N 27 58Y O3 H14 SING N N 28 58Y O4 H15 SING N N 29 58Y O6 H16 SING N N 30 # 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 58Y SMILES ACDLabs 12.01 "C12C(C(C(O)C(CO)O1)O)NC(S2)C" 58Y InChI InChI 1.03 "InChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4-,5-,6+,7-,8-/m1/s1" 58Y InChIKey InChI 1.03 XWPUWEBFKDEDIF-CVBHLRHXSA-N 58Y SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1" 58Y SMILES CACTVS 3.385 "C[CH]1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1" 58Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O" 58Y SMILES "OpenEye OEToolkits" 1.9.2 "CC1NC2C(C(C(OC2S1)CO)O)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 58Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methylhexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol" 58Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-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 58Y "Create component" 2015-08-26 RCSB 58Y "Initial release" 2016-09-07 RCSB #