data_GOX
# 
_chem_comp.id                                    GOX 
_chem_comp.name                                  (2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4,5-TETRAHYDROPYRIDINE-3,4,5-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         D-GLUCONHYDROXIMO-1,5-LACTAM 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        192.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GOX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1E6S 
_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 
GOX C1   C1   C 0 1 N N N 46.871 119.891 52.844 -0.866 0.558  0.503  C1   GOX 1  
GOX N1   N1   N 0 1 N N N 46.180 119.101 52.013 -1.565 1.644  0.523  N1   GOX 2  
GOX C2   C2   C 0 1 N N S 47.752 119.220 53.910 -1.269 -0.621 -0.357 C2   GOX 3  
GOX N5   N5   N 0 1 N N N 46.714 121.224 52.640 0.283  0.427  1.269  N5   GOX 4  
GOX O7   O7   O 0 1 N N N 45.512 119.568 50.983 -2.733 1.748  -0.270 O7   GOX 5  
GOX O2   O2   O 0 1 N N N 47.199 118.054 54.530 -1.770 -1.672 0.471  O2   GOX 6  
GOX C3   C3   C 0 1 N N S 48.249 120.259 54.889 -0.031 -1.109 -1.119 C3   GOX 7  
GOX O3   O3   O 0 1 N N N 49.347 119.649 55.564 0.399  -0.095 -2.030 O3   GOX 8  
GOX C4   C4   C 0 1 N N R 48.648 121.507 54.062 1.094  -1.411 -0.121 C4   GOX 9  
GOX O4   O4   O 0 1 N N N 49.290 122.463 54.907 0.644  -2.384 0.824  O4   GOX 10 
GOX C5   C5   C 0 1 N N R 47.312 122.173 53.572 1.480  -0.124 0.615  C5   GOX 11 
GOX C6   C6   C 0 1 N N N 47.406 123.456 52.773 2.031  0.893  -0.386 C6   GOX 12 
GOX O6   O6   O 0 1 N N N 48.187 123.278 51.578 2.528  2.033  0.318  O6   GOX 13 
GOX HC2  HC2  H 0 1 N N N 48.628 118.789 53.371 -2.038 -0.313 -1.066 HC2  GOX 14 
GOX HN5  HN5  H 0 1 N N N 45.716 121.425 52.567 0.297  0.689  2.203  HN5  GOX 15 
GOX HO7  HO7  H 0 1 N N N 45.021 119.007 50.393 -3.101 2.628  -0.111 HO7  GOX 16 
GOX HO2  HO2  H 0 1 N N N 47.743 117.639 55.188 -2.536 -1.316 0.942  HO2  GOX 17 
GOX HC3  HC3  H 0 1 N N N 47.501 120.590 55.646 -0.278 -2.015 -1.673 HC3  GOX 18 
GOX HO3  HO3  H 0 1 N N N 49.659 120.302 56.179 -0.336 0.065  -2.637 HO3  GOX 19 
GOX HC4  HC4  H 0 1 N N N 49.324 121.211 53.226 1.960  -1.800 -0.657 HC4  GOX 20 
GOX HO4  HO4  H 0 1 N N N 49.534 123.228 54.399 0.409  -3.175 0.321  HO4  GOX 21 
GOX HC5  HC5  H 0 1 N N N 46.761 122.422 54.509 2.238  -0.346 1.366  HC5  GOX 22 
GOX HC61 1HC6 H 0 0 N N N 46.395 123.867 52.542 1.236  1.203  -1.065 HC61 GOX 23 
GOX HC62 2HC6 H 0 0 N N N 47.796 124.295 53.394 2.840  0.439  -0.958 HC62 GOX 24 
GOX HO6  HO6  H 0 1 N N N 48.246 124.082 51.076 2.865  2.648  -0.348 HO6  GOX 25 
# 
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 
GOX C1 N1   DOUB N Z 1  
GOX C1 C2   SING N N 2  
GOX C1 N5   SING N N 3  
GOX N1 O7   SING N N 4  
GOX C2 O2   SING N N 5  
GOX C2 C3   SING N N 6  
GOX C2 HC2  SING N N 7  
GOX N5 C5   SING N N 8  
GOX N5 HN5  SING N N 9  
GOX O7 HO7  SING N N 10 
GOX O2 HO2  SING N N 11 
GOX C3 O3   SING N N 12 
GOX C3 C4   SING N N 13 
GOX C3 HC3  SING N N 14 
GOX O3 HO3  SING N N 15 
GOX C4 O4   SING N N 16 
GOX C4 C5   SING N N 17 
GOX C4 HC4  SING N N 18 
GOX O4 HO4  SING N N 19 
GOX C5 C6   SING N N 20 
GOX C5 HC5  SING N N 21 
GOX C6 O6   SING N N 22 
GOX C6 HC61 SING N N 23 
GOX C6 HC62 SING N N 24 
GOX O6 HO6  SING N N 25 
# 
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 
GOX SMILES           ACDLabs              10.04 OC1C(O)C(O)C(=N\O)\NC1CO                                                                                 
GOX InChI            InChI                1.02b InChI=1/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1/f/h7H/b8-6- 
GOX InChIKey         InChI                1.02b VBXHGXTYZGYTQG-UOYJTDMVDE                                                                                
GOX SMILES_CANONICAL CACTVS               3.341 OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@@H]1O                                                               
GOX SMILES           CACTVS               3.341 OC[CH]1NC(=NO)[CH](O)[CH](O)[CH]1O                                                                       
GOX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H](/C(=N/O)/N1)O)O)O)O                                                          
GOX SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(=NO)N1)O)O)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 
GOX "SYSTEMATIC NAME" ACDLabs              10.04 "(2Z,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one oxime" 
GOX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2Z,3S,4S,5R,6R)-2-hydroxyimino-6-(hydroxymethyl)piperidine-3,4,5-triol    
# 
