data_GL5
# 
_chem_comp.id                                    GL5 
_chem_comp.name                                  3,8,9,10-TETRAHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIAZA-SPIRO[4.5]DECANE-2,4-DIONE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H12 N2 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-15 
_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                        264.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GL5 
_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        1FTW 
_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 
GL5 C1  C1  C 0 1 N N S 33.886 22.775 27.667 -0.101 -0.611 -0.450 C1  GL5 1  
GL5 C2  C2  C 0 1 N N R 33.895 23.086 26.125 -1.488 -0.705 0.178  C2  GL5 2  
GL5 O2  O2  O 0 1 N N N 33.990 24.523 25.887 -2.472 -0.294 -0.772 O2  GL5 3  
GL5 C3  C3  C 0 1 N N S 32.578 22.517 25.404 -1.546 0.209  1.407  C3  GL5 4  
GL5 O3  O3  O 0 1 N N N 32.607 22.622 24.015 -2.779 0.005  2.099  O3  GL5 5  
GL5 C4  C4  C 0 1 N N S 32.372 21.035 25.814 -0.371 -0.137 2.329  C4  GL5 6  
GL5 O4  O4  O 0 1 N N N 31.200 20.526 25.237 -0.325 0.790  3.414  O4  GL5 7  
GL5 C5  C5  C 0 1 N N R 32.296 20.925 27.464 0.931  -0.056 1.529  C5  GL5 8  
GL5 C6  C6  C 0 1 N N N 32.089 19.454 27.888 2.113  -0.354 2.453  C6  GL5 9  
GL5 O6  O6  O 0 1 N N N 33.195 18.723 27.431 3.331  -0.276 1.709  O6  GL5 10 
GL5 O5  O5  O 0 1 N N N 33.567 21.392 27.966 0.905  -1.010 0.468  O5  GL5 11 
GL5 N2  N2  N 0 1 N N N 35.202 23.015 28.239 -0.038 -1.428 -1.670 N2  GL5 12 
GL5 C8  C8  C 0 1 N N N 35.141 23.894 29.253 0.217  -0.580 -2.685 C8  GL5 13 
GL5 O8  O8  O 0 1 N N N 36.138 24.312 29.866 0.333  -0.929 -3.843 O8  GL5 14 
GL5 N1  N1  N 0 1 N N N 33.878 24.327 29.530 0.329  0.688  -2.274 N1  GL5 15 
GL5 C7  C7  C 0 1 N N N 33.047 23.717 28.597 0.155  0.796  -0.941 C7  GL5 16 
GL5 O7  O7  O 0 1 N N N 31.758 23.903 28.499 0.197  1.808  -0.275 O7  GL5 17 
GL5 O9  O9  O 0 1 N N N 33.462 25.249 30.482 0.596  1.781  -3.133 O9  GL5 18 
GL5 H2  H2  H 0 1 N N N 34.788 22.578 25.692 -1.681 -1.734 0.480  H2  GL5 19 
GL5 HO2 HO2 H 0 1 N N N 33.995 24.710 24.955 -3.331 -0.368 -0.335 HO2 GL5 20 
GL5 H3  H3  H 0 1 N N N 31.725 23.149 25.745 -1.470 1.250  1.092  H3  GL5 21 
GL5 HO3 HO3 H 0 1 N N N 31.827 22.285 23.588 -2.773 0.599  2.862  HO3 GL5 22 
GL5 H4  H4  H 0 1 N N N 33.233 20.430 25.445 -0.499 -1.147 2.718  H4  GL5 23 
GL5 HO4 HO4 H 0 1 N N N 31.073 19.618 25.488 0.426  0.536  3.967  HO4 GL5 24 
GL5 H5  H5  H 0 1 N N N 31.447 21.527 27.865 1.039  0.945  1.114  H5  GL5 25 
GL5 H61 1H6 H 0 1 N N N 31.914 19.338 28.983 2.006  -1.356 2.869  H61 GL5 26 
GL5 H62 2H6 H 0 1 N N N 31.116 19.034 27.539 2.135  0.374  3.263  H62 GL5 27 
GL5 HO6 HO6 H 0 1 N N N 33.067 17.818 27.691 4.049  -0.469 2.326  HO6 GL5 28 
GL5 HN2 HN2 H 0 1 N N N 35.871 23.309 27.527 -0.158 -2.388 -1.732 HN2 GL5 29 
GL5 HO9 HO9 H 0 1 N N N 32.582 25.550 30.675 0.674  1.422  -4.027 HO9 GL5 30 
# 
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 
GL5 C1 C2  SING N N 1  
GL5 C1 O5  SING N N 2  
GL5 C1 N2  SING N N 3  
GL5 C1 C7  SING N N 4  
GL5 C2 O2  SING N N 5  
GL5 C2 C3  SING N N 6  
GL5 C2 H2  SING N N 7  
GL5 O2 HO2 SING N N 8  
GL5 C3 O3  SING N N 9  
GL5 C3 C4  SING N N 10 
GL5 C3 H3  SING N N 11 
GL5 O3 HO3 SING N N 12 
GL5 C4 O4  SING N N 13 
GL5 C4 C5  SING N N 14 
GL5 C4 H4  SING N N 15 
GL5 O4 HO4 SING N N 16 
GL5 C5 C6  SING N N 17 
GL5 C5 O5  SING N N 18 
GL5 C5 H5  SING N N 19 
GL5 C6 O6  SING N N 20 
GL5 C6 H61 SING N N 21 
GL5 C6 H62 SING N N 22 
GL5 O6 HO6 SING N N 23 
GL5 N2 C8  SING N N 24 
GL5 N2 HN2 SING N N 25 
GL5 C8 O8  DOUB N N 26 
GL5 C8 N1  SING N N 27 
GL5 N1 C7  SING N N 28 
GL5 N1 O9  SING N N 29 
GL5 C7 O7  DOUB N N 30 
GL5 O9 HO9 SING N N 31 
# 
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 
GL5 SMILES           ACDLabs              10.04 O=C2N(O)C(=O)NC21OC(C(O)C(O)C1O)CO                                                                                          
GL5 InChI            InChI                1.02b InChI=1/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8+/m1/s1/f/h9H 
GL5 InChIKey         InChI                1.02b IHDZZZHACPJCFJ-CMDGCGIFDS                                                                                                   
GL5 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@]2(NC(=O)N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O                                                                    
GL5 SMILES           CACTVS               3.341 OC[CH]1O[C]2(NC(=O)N(O)C2=O)[CH](O)[CH](O)[CH]1O                                                                            
GL5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)N(C(=O)N2)O)O)O)O)O                                                               
GL5 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C2(O1)C(=O)N(C(=O)N2)O)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 
GL5 "SYSTEMATIC NAME" ACDLabs              10.04 (5S,7R,8S,9S,10R)-3,8,9,10-tetrahydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione 
GL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5S,6R,7S,8S,9R)-3,6,7,8-tetrahydroxy-9-(hydroxymethyl)-10-oxa-1,3-diazaspiro[4.5]decane-2,4-dione  
# 
