data_KDA
# 
_chem_comp.id                                    KDA 
_chem_comp.name                                  "(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C11 H18 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-15 
_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                        278.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KDA 
_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        1Q9Q 
_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 
KDA C1   C1   C 0 1 N N N 9.314  35.413 138.955 0.573  -1.230 -2.274 C1   KDA 1  
KDA O1A  O1A  O 0 1 N N N 9.279  34.554 139.881 0.713  -0.879 -3.562 O1A  KDA 2  
KDA O1B  O1B  O 0 1 N N N 9.697  35.141 137.789 0.932  -2.322 -1.903 O1B  KDA 3  
KDA C2   C2   C 0 1 N N R 8.865  36.855 139.242 -0.030 -0.261 -1.291 C2   KDA 4  
KDA C3   C3   C 0 1 N N N 7.635  37.126 138.349 -1.448 0.100  -1.739 C3   KDA 5  
KDA C4   C4   C 0 1 N N R 7.084  38.542 138.605 -2.041 1.111  -0.752 C4   KDA 6  
KDA O4   O4   O 0 1 N N N 5.921  38.722 137.743 -3.414 1.346  -1.073 O4   KDA 7  
KDA C5   C5   C 0 1 N N R 6.702  38.639 140.126 -1.932 0.534  0.663  C5   KDA 8  
KDA O5   O5   O 0 1 N N N 5.687  37.642 140.425 -2.771 -0.616 0.776  O5   KDA 9  
KDA C6   C6   C 0 1 N N R 7.982  38.384 140.968 -0.478 0.141  0.931  C6   KDA 10 
KDA O6   O6   O 0 1 N N N 8.468  37.015 140.645 -0.071 -0.861 0.002  O6   KDA 11 
KDA C7   C7   C 0 1 N N R 7.646  38.491 142.464 -0.352 -0.403 2.355  C7   KDA 12 
KDA O7   O7   O 0 1 N N N 7.373  39.848 142.753 -0.755 0.602  3.287  O7   KDA 13 
KDA C8   C8   C 0 1 N N N 8.814  38.033 143.339 1.102  -0.794 2.625  C8   KDA 14 
KDA O8   O8   O 0 1 N N N 9.997  38.741 142.976 1.220  -1.302 3.955  O8   KDA 15 
KDA O2   O2   O 0 1 N N N 9.927  37.793 138.909 0.768  0.922  -1.240 O2   KDA 16 
KDA C9   C9   C 0 1 N N N 11.151 37.526 139.639 2.075  0.520  -0.825 C9   KDA 17 
KDA C10  C10  C 0 1 N N N 12.219 38.405 139.045 2.972  1.729  -0.750 C10  KDA 18 
KDA C11  C11  C 0 1 N N N 13.423 38.598 139.580 3.535  2.058  0.385  C11  KDA 19 
KDA H1A  H1A  H 0 1 N N N 8.989  34.759 140.762 1.101  -1.501 -4.193 H1A  KDA 20 
KDA H31  1H3  H 0 1 N N N 7.860  36.957 137.270 -1.414 0.540  -2.736 H31  KDA 21 
KDA H32  2H3  H 0 1 N N N 6.849  36.345 138.477 -2.066 -0.797 -1.757 H32  KDA 22 
KDA H4   H4   H 0 1 N N N 7.827  39.340 138.375 -1.487 2.048  -0.810 H4   KDA 23 
KDA HO4  HO4  H 0 1 N N N 5.581  39.595 137.900 -3.434 1.696  -1.974 HO4  KDA 24 
KDA H5   H5   H 0 1 N N N 6.293  39.647 140.369 -2.244 1.286  1.389  H5   KDA 25 
KDA HO5  HO5  H 0 1 N N N 5.456  37.700 141.344 -3.675 -0.322 0.595  HO5  KDA 26 
KDA H6   H6   H 0 1 N N N 8.769  39.138 140.732 0.160  1.017  0.820  H6   KDA 27 
KDA H7   H7   H 0 1 N N N 6.770  37.835 142.682 -0.990 -1.279 2.467  H7   KDA 28 
KDA HO7  HO7  H 0 1 N N N 7.165  39.914 143.677 -0.167 1.357  3.155  HO7  KDA 29 
KDA H81  1H8  H 0 1 N N N 8.585  38.128 144.426 1.410  -1.560 1.914  H81  KDA 30 
KDA H82  2H8  H 0 1 N N N 8.958  36.928 143.300 1.740  0.082  2.513  H82  KDA 31 
KDA HO8  HO8  H 0 1 N N N 10.722 38.456 143.519 2.149  -1.536 4.083  HO8  KDA 32 
KDA H91  1H9  H 0 1 N N N 11.040 37.654 140.741 2.482  -0.190 -1.544 H91  KDA 33 
KDA H92  2H9  H 0 1 N N N 11.428 36.446 139.649 2.016  0.051  0.156  H92  KDA 34 
KDA H10  H10  H 0 1 N N N 12.106 38.974 138.107 3.150  2.324  -1.634 H10  KDA 35 
KDA H111 1H11 H 0 0 N N N 13.536 38.028 140.517 4.178  2.924  0.438  H111 KDA 36 
KDA H112 2H11 H 0 0 N N N 14.205 39.242 139.144 3.357  1.462  1.268  H112 KDA 37 
# 
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 
KDA C1  O1A  SING N N 1  
KDA C1  O1B  DOUB N N 2  
KDA C1  C2   SING N N 3  
KDA O1A H1A  SING N N 4  
KDA C2  C3   SING N N 5  
KDA C2  O6   SING N N 6  
KDA C2  O2   SING N N 7  
KDA C3  C4   SING N N 8  
KDA C3  H31  SING N N 9  
KDA C3  H32  SING N N 10 
KDA C4  O4   SING N N 11 
KDA C4  C5   SING N N 12 
KDA C4  H4   SING N N 13 
KDA O4  HO4  SING N N 14 
KDA C5  O5   SING N N 15 
KDA C5  C6   SING N N 16 
KDA C5  H5   SING N N 17 
KDA O5  HO5  SING N N 18 
KDA C6  O6   SING N N 19 
KDA C6  C7   SING N N 20 
KDA C6  H6   SING N N 21 
KDA C7  O7   SING N N 22 
KDA C7  C8   SING N N 23 
KDA C7  H7   SING N N 24 
KDA O7  HO7  SING N N 25 
KDA C8  O8   SING N N 26 
KDA C8  H81  SING N N 27 
KDA C8  H82  SING N N 28 
KDA O8  HO8  SING N N 29 
KDA O2  C9   SING N N 30 
KDA C9  C10  SING N N 31 
KDA C9  H91  SING N N 32 
KDA C9  H92  SING N N 33 
KDA C10 C11  DOUB N N 34 
KDA C10 H10  SING N N 35 
KDA C11 H111 SING N N 36 
KDA C11 H112 SING N N 37 
# 
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 
KDA SMILES           ACDLabs              10.04 O=C(O)C1(OC\C=C)OC(C(O)CO)C(O)C(O)C1                                                                                               
KDA InChI            InChI                1.02b InChI=1/C11H18O8/c1-2-3-18-11(10(16)17)4-6(13)8(15)9(19-11)7(14)5-12/h2,6-9,12-15H,1,3-5H2,(H,16,17)/t6-,7-,8-,9-,11-/m1/s1/f/h16H 
KDA InChIKey         InChI                1.02b LEEKAQBTVJRLOA-ZCFACSDTDP                                                                                                          
KDA SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O                                                                            
KDA SMILES           CACTVS               3.341 OC[CH](O)[CH]1O[C](C[CH](O)[CH]1O)(OCC=C)C(O)=O                                                                                    
KDA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O                                                                           
KDA SMILES           "OpenEye OEToolkits" 1.5.0 C=CCOC1(CC(C(C(O1)C(CO)O)O)O)C(=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 
KDA "SYSTEMATIC NAME" ACDLabs              10.04 "prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid"                               
KDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-prop-2-enoxy-oxane-2-carboxylic acid" 
# 
