data_KDD
# 
_chem_comp.id                                    KDD 
_chem_comp.name                                  "2,6-anhydro-3,5-dideoxy-D-ribo-oct-2-enonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-deoxy-4-epi-2,3-dehydro-alpha-D-manno-oct-2-ulosonic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-11 
_chem_comp.pdbx_modified_date                    2008-12-26 
_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                        204.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KDD 
_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        2R1X 
_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 
KDD O1A  O1A  O 0 1 N N N -12.225 2.027 70.814 -3.679 0.977  0.044  O1A  KDD 1  
KDD C1   C1   C 0 1 N N N -11.309 1.949 71.686 -2.500 1.268  -0.002 C1   KDD 2  
KDD O1B  O1B  O 0 1 N N N -11.290 1.138 72.641 -2.121 2.559  0.071  O1B  KDD 3  
KDD C2   C2   C 0 1 N N N -10.079 2.864 71.649 -1.484 0.209  -0.130 C2   KDD 4  
KDD O6   O6   O 0 1 N N N -9.043  2.471 72.477 -0.178 0.568  -0.178 O6   KDD 5  
KDD C6   C6   C 0 1 N N S -7.683  2.942 72.230 0.798  -0.450 0.063  C6   KDD 6  
KDD C7   C7   C 0 1 N N R -6.749  2.524 73.379 2.184  0.061  -0.333 C7   KDD 7  
KDD C8   C8   C 0 1 N N N -7.270  2.851 74.785 2.528  1.300  0.496  C8   KDD 8  
KDD O8   O8   O 0 1 N N N -6.175  3.099 75.664 3.770  1.845  0.046  O8   KDD 9  
KDD O7   O7   O 0 1 N N N -6.595  1.116 73.276 3.155  -0.959 -0.090 O7   KDD 10 
KDD C5   C5   C 0 1 N N N -7.653  4.443 71.853 0.436  -1.676 -0.786 C5   KDD 11 
KDD C3   C3   C 0 1 N N N -9.981  4.021 70.852 -1.889 -1.051 -0.188 C3   KDD 12 
KDD C4   C4   C 0 1 N N R -8.666  4.470 70.706 -0.925 -2.200 -0.317 C4   KDD 13 
KDD HO1B HO1B H 0 0 N N N -12.067 0.592 72.609 -2.824 3.219  0.159  HO1B KDD 14 
KDD H6   H6   H 0 1 N N N -7.278  2.443 71.337 0.794  -0.719 1.119  H6   KDD 15 
KDD H7   H7   H 0 1 N N N -5.812  3.090 73.271 2.187  0.320  -1.392 H7   KDD 16 
KDD H8   H8   H 0 1 N N N -7.908  3.746 74.738 1.740  2.045  0.380  H8   KDD 17 
KDD H8A  H8A  H 0 1 N N N -7.851  1.997 75.163 2.612  1.022  1.547  H8A  KDD 18 
KDD HO8  HO8  H 0 1 N N N -5.371  3.154 75.161 4.050  2.635  0.529  HO8  KDD 19 
KDD HO7  HO7  H 0 1 N N N -6.561  0.867 72.360 3.208  -1.240 0.834  HO7  KDD 20 
KDD H5   H5   H 0 1 N N N -7.948  5.093 72.690 0.378  -1.391 -1.837 H5   KDD 21 
KDD H5A  H5A  H 0 1 N N N -6.656  4.822 71.585 1.193  -2.449 -0.656 H5A  KDD 22 
KDD H3   H3   H 0 1 N N N -10.832 4.510 70.401 -2.947 -1.261 -0.146 H3   KDD 23 
KDD O61  O61  O 0 1 N Y N -8.094  3.688 69.654 -0.778 -2.837 0.954  O61  KDD 24 
KDD H4   H4   H 0 1 N N N -8.813  5.551 70.562 -1.307 -2.919 -1.041 H4   KDD 25 
KDD H12  H12  H 0 1 N N N -7.967  4.233 68.886 -1.602 -3.193 1.313  H12  KDD 26 
# 
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 
KDD O1A C1   DOUB N N 1  
KDD C1  O1B  SING N N 2  
KDD O1B HO1B SING N N 3  
KDD C2  C1   SING N N 4  
KDD C2  O6   SING N N 5  
KDD C6  O6   SING N N 6  
KDD C6  C7   SING N N 7  
KDD C6  H6   SING N N 8  
KDD C7  C8   SING N N 9  
KDD C7  H7   SING N N 10 
KDD C8  O8   SING N N 11 
KDD C8  H8   SING N N 12 
KDD C8  H8A  SING N N 13 
KDD O8  HO8  SING N N 14 
KDD O7  C7   SING N N 15 
KDD O7  HO7  SING N N 16 
KDD C5  C6   SING N N 17 
KDD C5  H5   SING N N 18 
KDD C5  H5A  SING N N 19 
KDD C3  C2   DOUB N N 20 
KDD C3  H3   SING N N 21 
KDD C4  C5   SING N N 22 
KDD C4  C3   SING N N 23 
KDD C4  O61  SING N N 24 
KDD C4  H4   SING N N 25 
KDD O61 H12  SING N N 26 
# 
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 
KDD SMILES           ACDLabs              10.04 O=C(O)C=1OC(C(O)CO)CC(O)C=1                                                                             
KDD InChI            InChI                1.02b InChI=1/C8H12O6/c9-3-5(11)6-1-4(10)2-7(14-6)8(12)13/h2,4-6,9-11H,1,3H2,(H,12,13)/t4-,5-,6+/m1/s1/f/h12H 
KDD InChIKey         InChI                1.02b DVEBLXNKVWKMJU-UJXRMFACDS                                                                               
KDD SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@@H]1C[C@@H](O)C=C(O1)C(O)=O                                                               
KDD SMILES           CACTVS               3.341 OC[CH](O)[CH]1C[CH](O)C=C(O1)C(O)=O                                                                     
KDD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H](C=C(O[C@@H]1[C@@H](CO)O)C(=O)O)O                                                                
KDD SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C=C(OC1C(CO)O)C(=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 
KDD "SYSTEMATIC NAME" ACDLabs              10.04 "2,6-anhydro-3,5-dideoxy-D-ribo-oct-2-enonic acid"                                     
KDD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid" 
# 
