data_YX1
# 
_chem_comp.id                                    YX1 
_chem_comp.name                                  2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C8 H17 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-29 
_chem_comp.pdbx_modified_date                    2009-02-06 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        267.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YX1 
_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        2VUR 
_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 
YX1 O3   O3   O 0 1 N N N 64.478 72.200 14.178 0.487  2.544  0.685  O3   YX1 1  
YX1 C3   C3   C 0 1 N N R 63.181 71.708 14.611 0.942  1.386  -0.019 C3   YX1 2  
YX1 C4   C4   C 0 1 N N S 63.206 70.163 14.562 2.400  1.101  0.352  C4   YX1 3  
YX1 O4   O4   O 0 1 N N N 63.452 69.715 13.211 3.222  2.190  -0.074 O4   YX1 4  
YX1 C5   C5   C 0 1 N N R 61.888 69.576 15.126 2.854  -0.184 -0.345 C5   YX1 5  
YX1 C6   C6   C 0 1 N N N 61.690 68.034 15.072 4.291  -0.508 0.067  C6   YX1 6  
YX1 O6   O6   O 0 1 N N N 62.754 67.442 15.833 4.755  -1.641 -0.671 O6   YX1 7  
YX1 O5   O5   O 0 1 N N N 61.835 69.959 16.535 1.995  -1.260 0.037  O5   YX1 8  
YX1 C1   C1   C 0 1 N N R 61.738 71.424 16.748 0.626  -1.071 -0.326 C1   YX1 9  
YX1 O1   O1   O 0 1 N N N 61.768 71.641 18.164 -0.137 -2.211 0.078  O1   YX1 10 
YX1 C2   C2   C 0 1 N N R 62.917 72.190 16.055 0.083  0.179  0.372  C2   YX1 11 
YX1 N2   N2   N 0 1 N N N 62.765 73.666 16.121 -1.303 0.409  -0.045 N2   YX1 12 
YX1 CAM  CAM  C 0 1 N N N 61.701 74.356 15.696 -2.311 -0.218 0.592  CAM  YX1 13 
YX1 OAG  OAG  O 0 1 N N N 60.724 73.783 15.206 -2.071 -0.976 1.512  OAG  YX1 14 
YX1 NAN  NAN  N 0 1 N N N 61.773 75.704 15.867 -3.586 -0.007 0.209  NAN  YX1 15 
YX1 CAH  CAH  C 0 1 N N N 60.657 76.547 15.451 -4.682 -0.689 0.901  CAH  YX1 16 
YX1 NAO  NAO  N 0 1 N N N 62.880 76.269 16.436 -3.856 0.844  -0.825 NAO  YX1 17 
YX1 OAP  OAP  O 0 1 N N N 63.167 77.487 15.784 -3.868 0.130  -2.102 OAP  YX1 18 
YX1 H3   H3   H 0 1 N N N 64.477 72.307 13.234 0.992  3.345  0.491  H3   YX1 19 
YX1 HA   HA   H 0 1 N N N 62.382 72.086 13.956 0.865  1.558  -1.092 HA   YX1 20 
YX1 H4   H4   H 0 1 N N N 64.026 69.798 15.197 2.485  0.981  1.432  H4   YX1 21 
YX1 H2   H2   H 0 1 N N N 63.812 71.937 16.642 0.120  0.039  1.452  H2   YX1 22 
YX1 HB   HB   H 0 1 N N N 63.506 70.467 12.633 4.161  2.077  0.129  HB   YX1 23 
YX1 H5   H5   H 0 1 N N N 61.098 69.979 14.476 2.807  -0.048 -1.426 H5   YX1 24 
YX1 H6C1 1H6C H 0 0 N N N 60.716 67.760 15.503 4.931  0.349  -0.143 H6C1 YX1 25 
YX1 H6C2 2H6C H 0 0 N N N 61.709 67.675 14.032 4.322  -0.732 1.133  H6C2 YX1 26 
YX1 H6   H6   H 0 1 N N N 63.510 67.311 15.273 5.661  -1.903 -0.460 H6   YX1 27 
YX1 H1   H1   H 0 1 N N N 60.809 71.809 16.302 0.550  -0.947 -1.406 H1   YX1 28 
YX1 HC   HC   H 0 1 N N N 61.775 70.804 18.613 0.153  -3.040 -0.326 HC   YX1 29 
YX1 HD   HD   H 0 1 N N N 63.521 74.187 16.516 -1.495 1.013  -0.779 HD   YX1 30 
YX1 HAH1 1HAH H 0 0 N N N 60.014 76.759 16.318 -5.023 -0.075 1.735  HAH1 YX1 31 
YX1 HAH2 2HAH H 0 0 N N N 61.044 77.492 15.042 -5.507 -0.849 0.207  HAH2 YX1 32 
YX1 HAH3 3HAH H 0 0 N N N 60.072 76.025 14.680 -4.332 -1.650 1.277  HAH3 YX1 33 
YX1 HAO  HAO  H 0 1 N N N 62.707 76.441 17.406 -4.727 1.331  -0.675 HAO  YX1 34 
YX1 HAP  HAP  H 0 1 N N N 63.231 78.183 16.427 -4.055 0.693  -2.866 HAP  YX1 35 
# 
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 
YX1 O3  C3   SING N N 1  
YX1 C3  C4   SING N N 2  
YX1 C3  C2   SING N N 3  
YX1 C4  O4   SING N N 4  
YX1 C4  C5   SING N N 5  
YX1 C5  C6   SING N N 6  
YX1 C5  O5   SING N N 7  
YX1 C6  O6   SING N N 8  
YX1 O5  C1   SING N N 9  
YX1 C1  O1   SING N N 10 
YX1 C1  C2   SING N N 11 
YX1 C2  N2   SING N N 12 
YX1 N2  CAM  SING N N 13 
YX1 CAM OAG  DOUB N N 14 
YX1 CAM NAN  SING N N 15 
YX1 NAN CAH  SING N N 16 
YX1 NAN NAO  SING N N 17 
YX1 NAO OAP  SING N N 18 
YX1 O3  H3   SING N N 19 
YX1 C3  HA   SING N N 20 
YX1 C4  H4   SING N N 21 
YX1 C2  H2   SING N N 22 
YX1 O4  HB   SING N N 23 
YX1 C5  H5   SING N N 24 
YX1 C6  H6C1 SING N N 25 
YX1 C6  H6C2 SING N N 26 
YX1 O6  H6   SING N N 27 
YX1 C1  H1   SING N N 28 
YX1 O1  HC   SING N N 29 
YX1 N2  HD   SING N N 30 
YX1 CAH HAH1 SING N N 31 
YX1 CAH HAH2 SING N N 32 
YX1 CAH HAH3 SING N N 33 
YX1 NAO HAO  SING N N 34 
YX1 OAP HAP  SING N N 35 
# 
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 
YX1 SMILES           ACDLabs              10.04 O=C(NC1C(O)C(O)C(OC1O)CO)N(NO)C                                                                                                  
YX1 InChI            InChI                1.02b InChI=1/C8H17N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,10,12-15,17H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7-/m1/s1/f/h9H 
YX1 InChIKey         InChI                1.02b LUNQAAUVSFIVKD-RZXZVSEMDF                                                                                                        
YX1 SMILES_CANONICAL CACTVS               3.341 CN(NO)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O                                                                            
YX1 SMILES           CACTVS               3.341 CN(NO)C(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O                                                                                   
YX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)NO                                                                            
YX1 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C(=O)NC1C(C(C(OC1O)CO)O)O)NO                                                                                                  
# 
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 
YX1 "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose                  
YX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(hydroxyamino)-1-methyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea 
# 
