data_GDL
# 
_chem_comp.id                                    GDL 
_chem_comp.name                                  2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H13 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-29 
_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                        219.192 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GDL 
_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        1O7A 
_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 
GDL C1   C1   C 0 1 N N N 71.823 81.429 26.794 1.148  -0.144 0.140  C1   GDL 1  
GDL C2   C2   C 0 1 N N R 71.207 80.369 27.893 -0.163 0.190  0.815  C2   GDL 2  
GDL C3   C3   C 0 1 N N R 71.287 78.803 27.382 -1.307 -0.317 -0.070 C3   GDL 3  
GDL C4   C4   C 0 1 N N S 71.332 78.733 25.818 -1.136 0.248  -1.483 C4   GDL 4  
GDL C5   C5   C 0 1 N N R 72.461 79.615 25.332 0.194  -0.236 -2.067 C5   GDL 5  
GDL C6   C6   C 0 1 N N N 72.592 79.524 23.783 0.410  0.397  -3.443 C6   GDL 6  
GDL C7   C7   C 0 1 N N N 73.278 80.507 29.348 0.227  0.175  3.220  C7   GDL 7  
GDL C8   C8   C 0 1 N N N 73.810 80.749 30.780 0.162  -0.498 4.567  C8   GDL 8  
GDL N1   N1   N 0 1 N N N 71.913 80.484 29.202 -0.226 -0.464 2.125  N1   GDL 9  
GDL O1   O1   O 0 1 N N N 71.752 82.624 27.152 2.052  -0.663 0.752  O1   GDL 10 
GDL O3   O3   O 0 1 N N N 70.148 78.121 27.886 -2.558 0.114  0.470  O3   GDL 11 
GDL O4   O4   O 0 1 N N N 71.562 77.400 25.434 -2.212 -0.199 -2.309 O4   GDL 12 
GDL O5   O5   O 0 1 N N N 72.323 81.038 25.681 1.273  0.156  -1.171 O5   GDL 13 
GDL O6   O6   O 0 1 N N N 73.808 80.188 23.404 1.652  -0.055 -3.986 O6   GDL 14 
GDL O7   O7   O 0 1 N N N 74.058 80.541 28.388 0.687  1.293  3.123  O7   GDL 15 
GDL H2   H2   H 0 1 N N N 70.147 80.640 28.011 -0.247 1.269  0.941  H2   GDL 16 
GDL H3   H3   H 0 1 N N N 72.206 78.328 27.755 -1.283 -1.406 -0.108 H3   GDL 17 
GDL H4   H4   H 0 1 N N N 70.383 79.078 25.382 -1.139 1.337  -1.441 H4   GDL 18 
GDL H5   H5   H 0 1 N N N 73.354 79.231 25.847 0.176  -1.321 -2.164 H5   GDL 19 
GDL H6C1 1H6C H 0 0 N N N 72.629 78.469 23.472 -0.403 0.109  -4.108 H6C1 GDL 20 
GDL H6C2 2H6C H 0 0 N N N 71.728 79.999 23.296 0.432  1.483  -3.343 H6C2 GDL 21 
GDL H8C1 1H8C H 0 0 N N N 73.993 79.782 31.272 0.572  0.168  5.326  H8C1 GDL 22 
GDL H8C2 2H8C H 0 0 N N N 74.750 81.319 30.730 -0.874 -0.729 4.808  H8C2 GDL 23 
GDL H8C3 3H8C H 0 0 N N N 73.066 81.318 31.356 0.744  -1.419 4.541  H8C3 GDL 24 
GDL HB   HB   H 0 1 N N N 71.357 80.548 30.025 -0.594 -1.358 2.203  HB   GDL 25 
GDL HC   HC   H 0 1 N N N 70.293 77.144 27.822 -2.622 -0.259 1.359  HC   GDL 26 
GDL HD   HD   H 0 1 N N N 70.695 76.940 25.302 -2.066 0.178  -3.188 HD   GDL 27 
GDL H6   H6   H 0 1 N N N 74.500 79.513 23.188 1.749  0.366  -4.850 H6   GDL 28 
# 
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 
GDL C1 C2   SING N N 1  
GDL C1 O1   DOUB N N 2  
GDL C1 O5   SING N N 3  
GDL C2 C3   SING N N 4  
GDL C2 N1   SING N N 5  
GDL C2 H2   SING N N 6  
GDL C3 C4   SING N N 7  
GDL C3 O3   SING N N 8  
GDL C3 H3   SING N N 9  
GDL C4 C5   SING N N 10 
GDL C4 O4   SING N N 11 
GDL C4 H4   SING N N 12 
GDL C5 C6   SING N N 13 
GDL C5 O5   SING N N 14 
GDL C5 H5   SING N N 15 
GDL C6 O6   SING N N 16 
GDL C6 H6C1 SING N N 17 
GDL C6 H6C2 SING N N 18 
GDL C7 C8   SING N N 19 
GDL C7 N1   SING N N 20 
GDL C7 O7   DOUB N N 21 
GDL C8 H8C1 SING N N 22 
GDL C8 H8C2 SING N N 23 
GDL C8 H8C3 SING N N 24 
GDL N1 HB   SING N N 25 
GDL O3 HC   SING N N 26 
GDL O4 HD   SING N N 27 
GDL O6 H6   SING N N 28 
# 
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 
GDL SMILES           ACDLabs              10.04 O=C1OC(CO)C(O)C(O)C1NC(=O)C                                                                                      
GDL InChI            InChI                1.02b InChI=1/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1/f/h9H 
GDL InChIKey         InChI                1.02b NELQYZRSPDCGRQ-BWYGAJJEDC                                                                                        
GDL SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O                                                                   
GDL SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=O                                                                          
GDL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O                                                                    
GDL SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C(C(OC1=O)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 
GDL "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-pyran-3-yl]acetamide (non-preferred name)" 
GDL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxo-oxan-3-yl]ethanamide                                     
# 
