data_MAW
# 
_chem_comp.id                                    MAW 
_chem_comp.name                                  "4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid" 
_chem_comp.type                                  L-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H8 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-18 
_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                        176.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MAW 
_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        1HV6 
_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 
MAW O1  O1  O 0 1 N Y N -0.825 16.686 6.117 -1.695 2.427  0.207  O1  MAW 1  
MAW C1  C1  C 0 1 N N R 0.205  16.811 5.194 -1.073 1.206  0.616  C1  MAW 2  
MAW C2  C2  C 0 1 N N S -0.355 17.410 3.882 -1.883 0.013  0.091  C2  MAW 3  
MAW O2  O2  O 0 1 N N N -1.020 18.637 4.161 -1.879 0.020  -1.338 O2  MAW 4  
MAW C3  C3  C 0 1 N N S 0.831  17.654 2.971 -1.227 -1.274 0.603  C3  MAW 5  
MAW O3  O3  O 0 1 N N N 0.543  17.954 1.610 -1.766 -2.395 -0.100 O3  MAW 6  
MAW C4  C4  C 0 1 N N N 2.094  18.191 3.561 0.259  -1.205 0.375  C4  MAW 7  
MAW C5  C5  C 0 1 N N N 2.389  17.835 4.918 0.885  -0.062 0.135  C5  MAW 8  
MAW O5  O5  O 0 1 N N N 1.238  17.658 5.771 0.246  1.131  0.068  O5  MAW 9  
MAW C6  C6  C 0 1 N N N 3.557  18.420 5.526 2.344  -0.090 -0.067 C6  MAW 10 
MAW O6A O6A O 0 1 N N N 4.359  19.053 4.804 3.013  1.054  -0.312 O6A MAW 11 
MAW O6B O6B O 0 1 N N N 3.731  18.268 6.752 2.945  -1.145 -0.014 O6B MAW 12 
MAW H1  H1  H 0 1 N N N 0.644  15.831 4.956 -1.023 1.166  1.704  H1  MAW 13 
MAW H2  H2  H 0 1 N N N -1.079 16.730 3.409 -2.908 0.075  0.456  H2  MAW 14 
MAW HO2 HO2 H 0 1 N N N -1.168 18.712 5.096 -2.264 0.816  -1.729 HO2 MAW 15 
MAW H3  H3  H 0 1 N N N 1.185  16.617 2.870 -1.426 -1.384 1.669  H3  MAW 16 
MAW HO3 HO3 H 0 1 N N N 0.479  18.895 1.499 -1.395 -3.246 0.173  HO3 MAW 17 
MAW H4  H4  H 0 1 N N N 2.758  18.822 2.989 0.834  -2.118 0.407  H4  MAW 18 
MAW H9  H9  H 0 1 N N N -0.463 16.657 6.995 -1.233 3.222  0.506  H9  MAW 19 
MAW H10 H10 H 0 1 N Y N 5.078  19.374 5.335 3.969  0.986  -0.439 H10 MAW 20 
# 
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 
MAW O1  C1  SING N N 1  
MAW C1  C2  SING N N 2  
MAW C1  O5  SING N N 3  
MAW C1  H1  SING N N 4  
MAW C2  O2  SING N N 5  
MAW C2  C3  SING N N 6  
MAW C2  H2  SING N N 7  
MAW O2  HO2 SING N N 8  
MAW C3  O3  SING N N 9  
MAW C3  C4  SING N N 10 
MAW C3  H3  SING N N 11 
MAW O3  HO3 SING N N 12 
MAW C4  C5  DOUB N N 13 
MAW C4  H4  SING N N 14 
MAW C5  O5  SING N N 15 
MAW C5  C6  SING N N 16 
MAW C6  O6A SING N N 17 
MAW C6  O6B DOUB N N 18 
MAW O1  H9  SING N N 19 
MAW O6A H10 SING N N 20 
# 
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 
MAW SMILES           ACDLabs              10.04 O=C(O)C=1OC(O)C(O)C(O)C=1                                                                  
MAW InChI            InChI                1.02b InChI=1/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4-,6+/m0/s1/f/h9H 
MAW InChIKey         InChI                1.02b IAKKJSVSFCTLRY-RKALOLSKDX                                                                  
MAW SMILES_CANONICAL CACTVS               3.341 O[C@@H]1OC(=C[C@H](O)[C@@H]1O)C(O)=O                                                       
MAW SMILES           CACTVS               3.341 O[CH]1OC(=C[CH](O)[CH]1O)C(O)=O                                                            
MAW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C(O[C@H]([C@H]([C@H]1O)O)O)C(=O)O                                                       
MAW SMILES           "OpenEye OEToolkits" 1.5.0 C1=C(OC(C(C1O)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 
MAW "SYSTEMATIC NAME" ACDLabs              10.04 "4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid"                  
MAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5S,6R)-4,5,6-trihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid" 
# 
