data_NGW
# 
_chem_comp.id                                    NGW 
_chem_comp.name                                  "(2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-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                     2012-06-22 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                     NGW 
_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        4AZ5 
_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 
NGW O4   O4   O 0 1 N N N 14.368 30.806 26.080 2.030  1.934  -0.956 O4   NGW 1  
NGW C4   C4   C 0 1 N N S 15.318 29.814 25.709 1.355  1.206  0.071  C4   NGW 2  
NGW C3   C3   C 0 1 N N R 14.936 29.245 24.349 -0.154 1.419  -0.054 C3   NGW 3  
NGW C5   C5   C 0 1 N N R 16.718 30.487 25.609 1.643  -0.292 -0.082 C5   NGW 4  
NGW O3   O3   O 0 1 N N N 13.705 28.515 24.469 -0.449 2.809  0.092  O3   NGW 5  
NGW C2   C2   C 0 1 N N R 16.026 28.239 23.943 -0.895 0.627  1.028  C2   NGW 6  
NGW N2   N2   N 0 1 N N N 15.927 27.829 22.527 -2.330 0.615  0.648  N2   NGW 7  
NGW C1   C1   C 0 1 N N R 17.492 28.771 24.072 -0.431 -0.848 1.019  C1   NGW 8  
NGW C7   C7   C 0 1 N N S 16.334 28.953 21.668 -2.531 -0.185 -0.585 C7   NGW 9  
NGW C8   C8   C 0 1 N N N 16.700 28.504 20.253 -3.914 -0.841 -0.577 C8   NGW 10 
NGW S1   S1   S 0 1 N N N 17.656 29.798 22.556 -1.215 -1.463 -0.518 S1   NGW 11 
NGW O5   O5   O 0 1 N N N 17.718 29.525 25.262 0.970  -0.985 0.968  O5   NGW 12 
NGW C6   C6   C 0 1 N N N 17.252 31.169 26.891 3.150  -0.540 0.018  C6   NGW 13 
NGW O6   O6   O 0 1 N N N 17.233 30.229 27.973 3.424  -1.919 -0.241 O6   NGW 14 
NGW H4   H4   H 0 1 N N N 14.600 31.166 26.928 2.993  1.843  -0.935 H4   NGW 15 
NGW HA   HA   H 0 1 N N N 15.357 29.004 26.452 1.694  1.548  1.048  HA   NGW 16 
NGW H3   H3   H 0 1 N N N 14.862 30.049 23.602 -0.486 1.080  -1.036 H3   NGW 17 
NGW H5   H5   H 0 1 N N N 16.663 31.252 24.821 1.276  -0.641 -1.048 H5   NGW 18 
NGW HB   HB   H 0 1 N N N 13.464 28.159 23.622 -0.024 3.373  -0.569 HB   NGW 19 
NGW H2   H2   H 0 1 N N N 15.930 27.349 24.583 -0.755 1.082  2.009  H2   NGW 20 
NGW HC   HC   H 0 1 N N N 16.529 27.047 22.362 -2.901 0.266  1.403  HC   NGW 21 
NGW H1   H1   H 0 1 N N N 18.203 27.938 23.972 -0.825 -1.369 1.891  H1   NGW 22 
NGW H6   H6   H 0 1 N N N 17.561 30.646 28.761 4.362  -2.149 -0.195 H6   NGW 23 
NGW H7   H7   H 0 1 N N N 15.509 29.678 21.603 -2.412 0.441  -1.469 H7   NGW 24 
NGW H81C H81C H 0 0 N N N 16.996 29.379 19.655 -4.681 -0.069 -0.526 H81C NGW 25 
NGW H82C H82C H 0 0 N N N 17.537 27.792 20.299 -4.044 -1.424 -1.488 H82C NGW 26 
NGW H83C H83C H 0 0 N N N 15.831 28.018 19.786 -4.000 -1.496 0.290  H83C NGW 27 
NGW H61C H61C H 0 0 N N N 18.283 31.513 26.722 3.669  0.077  -0.715 H61C NGW 28 
NGW H62C H62C H 0 0 N N N 16.615 32.030 27.141 3.495  -0.283 1.019  H62C NGW 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 
NGW O4 C4   SING N N 1  
NGW C4 C3   SING N N 2  
NGW C4 C5   SING N N 3  
NGW C3 O3   SING N N 4  
NGW C3 C2   SING N N 5  
NGW C2 N2   SING N N 6  
NGW C2 C1   SING N N 7  
NGW N2 C7   SING N N 8  
NGW C7 C8   SING N N 9  
NGW C7 S1   SING N N 10 
NGW S1 C1   SING N N 11 
NGW C1 O5   SING N N 12 
NGW O5 C5   SING N N 13 
NGW C5 C6   SING N N 14 
NGW O6 C6   SING N N 15 
NGW O4 H4   SING N N 16 
NGW C4 HA   SING N N 17 
NGW C3 H3   SING N N 18 
NGW C5 H5   SING N N 19 
NGW O3 HB   SING N N 20 
NGW C2 H2   SING N N 21 
NGW N2 HC   SING N N 22 
NGW C1 H1   SING N N 23 
NGW C7 H7   SING N N 24 
NGW C8 H81C SING N N 25 
NGW C8 H82C SING N N 26 
NGW C8 H83C SING N N 27 
NGW C6 H61C SING N N 28 
NGW C6 H62C SING N N 29 
NGW O6 H6   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 
NGW SMILES           ACDLabs              12.01 "O1C(C(O)C(O)C2NC(SC12)C)CO"                                                                       
NGW 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+/m0/s1" 
NGW InChIKey         InChI                1.03  XWPUWEBFKDEDIF-GUHFPMLUSA-N                                                                        
NGW 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"                                             
NGW SMILES           CACTVS               3.385 "C[CH]1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1"                                                       
NGW 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"                                              
NGW 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 
NGW "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methylhexahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol"               
NGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3aR,5R,6S,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 
NGW "Create component"  2012-06-22 EBI  
NGW "Create component"  2012-06-25 EBI  
NGW "Initial release"   2013-07-10 RCSB 
NGW "Modify descriptor" 2014-09-05 RCSB 
# 
