data_SGJ
# 
_chem_comp.id                                    SGJ 
_chem_comp.name                                  1,4-dideoxy-4-thio-nojirimycin 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-15 
_chem_comp.pdbx_modified_date                    2019-01-25 
_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                        179.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SGJ 
_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        6F9H 
_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 
SGJ O1  O1  O 0 1 N N N 13.316 14.163 13.515 -3.302 -1.323 0.217  O1  SGJ 1  
SGJ C1  C1  C 0 1 N N N 13.427 14.055 12.093 -2.462 -0.323 -0.363 C1  SGJ 2  
SGJ C2  C2  C 0 1 N N R 12.298 13.211 11.508 -1.040 -0.474 0.179  C2  SGJ 3  
SGJ N1  N1  N 0 1 N N N 12.595 11.779 11.695 -0.480 -1.757 -0.266 N1  SGJ 4  
SGJ C3  C3  C 0 1 N N N 11.567 10.907 11.112 0.872  -1.960 0.268  C3  SGJ 5  
SGJ C4  C4  C 0 1 N N S 10.225 11.150 11.786 1.799  -0.859 -0.252 C4  SGJ 6  
SGJ O2  O2  O 0 1 N N N 9.231  10.302 11.220 3.110  -1.046 0.284  O2  SGJ 7  
SGJ C5  C5  C 0 1 N N R 9.816  12.607 11.598 1.257  0.506  0.185  C5  SGJ 8  
SGJ O3  O3  O 0 1 N N N 8.614  12.858 12.330 2.087  1.541  -0.346 O3  SGJ 9  
SGJ C6  C6  C 0 1 N N R 10.913 13.557 12.065 -0.170 0.672  -0.344 C6  SGJ 10 
SGJ S1  S1  S 0 1 N N N 10.466 15.258 11.547 -0.847 2.255  0.228  S1  SGJ 11 
SGJ H1  H1  H 0 1 N N N 14.030 14.692 13.850 -4.221 -1.287 -0.082 H1  SGJ 12 
SGJ H2  H2  H 0 1 N N N 14.390 13.586 11.844 -2.453 -0.440 -1.446 H2  SGJ 13 
SGJ H3  H3  H 0 1 N N N 13.385 15.062 11.653 -2.845 0.665  -0.108 H3  SGJ 14 
SGJ H4  H4  H 0 1 N N N 12.271 13.410 10.427 -1.061 -0.445 1.268  H4  SGJ 15 
SGJ H5  H5  H 0 1 N N N 12.657 11.590 12.675 -0.485 -1.824 -1.273 H5  SGJ 16 
SGJ H7  H7  H 0 1 N N N 11.477 11.121 10.037 0.842  -1.925 1.357  H7  SGJ 17 
SGJ H8  H8  H 0 1 N N N 11.859 9.856  11.254 1.247  -2.932 -0.053 H8  SGJ 18 
SGJ H9  H9  H 0 1 N N N 10.327 10.948 12.862 1.841  -0.902 -1.340 H9  SGJ 19 
SGJ H10 H10 H 0 1 N N N 8.398  10.461 11.647 3.514  -1.892 0.049  H10 SGJ 20 
SGJ H11 H11 H 0 1 N N N 9.639  12.782 10.526 1.252  0.564  1.273  H11 SGJ 21 
SGJ H12 H12 H 0 1 N N N 8.356  13.765 12.215 3.008  1.494  -0.056 H12 SGJ 22 
SGJ H13 H13 H 0 1 N N N 10.950 13.569 13.164 -0.159 0.652  -1.434 H13 SGJ 23 
SGJ H14 H14 H 0 1 N N N 9.291  15.404 12.084 0.003  3.155  -0.298 H14 SGJ 24 
# 
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 
SGJ C3 N1  SING N N 1  
SGJ C3 C4  SING N N 2  
SGJ O2 C4  SING N N 3  
SGJ C2 N1  SING N N 4  
SGJ C2 C6  SING N N 5  
SGJ C2 C1  SING N N 6  
SGJ S1 C6  SING N N 7  
SGJ C5 C4  SING N N 8  
SGJ C5 C6  SING N N 9  
SGJ C5 O3  SING N N 10 
SGJ C1 O1  SING N N 11 
SGJ O1 H1  SING N N 12 
SGJ C1 H2  SING N N 13 
SGJ C1 H3  SING N N 14 
SGJ C2 H4  SING N N 15 
SGJ N1 H5  SING N N 16 
SGJ C3 H7  SING N N 17 
SGJ C3 H8  SING N N 18 
SGJ C4 H9  SING N N 19 
SGJ O2 H10 SING N N 20 
SGJ C5 H11 SING N N 21 
SGJ O3 H12 SING N N 22 
SGJ C6 H13 SING N N 23 
SGJ S1 H14 SING N N 24 
# 
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 
SGJ InChI            InChI                1.03  "InChI=1S/C6H13NO3S/c8-2-3-6(11)5(10)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1" 
SGJ InChIKey         InChI                1.03  NSHHSUUKQHDEOL-JGWLITMVSA-N                                                     
SGJ SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1S"                                           
SGJ SMILES           CACTVS               3.385 "OC[CH]1NC[CH](O)[CH](O)[CH]1S"                                                 
SGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)S)O)O"                                       
SGJ SMILES           "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C(N1)CO)S)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 
SGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-5-sulfanyl-piperidine-3,4-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 
SGJ "Create component" 2017-12-15 EBI  
SGJ "Initial release"  2019-01-30 RCSB 
# 
