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 
# 
