data_MAV
# 
_chem_comp.id                                    MAV 
_chem_comp.name                                  "D-MANNURONIC ACID" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 O7" 
_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                        194.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MAV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1J1N 
_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 
MAV C1  C1  C 0 1 N N S -27.027 19.513 11.421 1.007  -0.285 -4.420 C1  MAV 1  
MAV C2  C2  C 0 1 N N S -26.312 20.007 12.677 1.861  -1.543 -4.564 C2  MAV 2  
MAV O2  O2  O 0 1 N N N -27.108 19.710 13.816 3.223  -1.173 -4.346 O2  MAV 3  
MAV C3  C3  C 0 1 N N S -24.945 19.313 12.783 1.440  -2.605 -3.547 C3  MAV 4  
MAV O3  O3  O 0 1 N N N -24.317 19.656 14.015 2.345  -3.706 -3.590 O3  MAV 5  
MAV C4  C4  C 0 1 N N S -25.097 17.785 12.683 1.414  -2.031 -2.129 C4  MAV 6  
MAV O4  O4  O 0 1 N N N -23.809 17.183 12.522 0.799  -3.000 -1.279 O4  MAV 7  
MAV C5  C5  C 0 1 N N S -25.918 17.407 11.461 0.608  -0.734 -2.101 C5  MAV 8  
MAV O5  O5  O 0 1 N N N -27.173 18.101 11.479 1.056  0.202  -3.075 O5  MAV 9  
MAV C6  C6  C 0 1 N N N -26.128 15.913 11.392 0.853  -0.076 -0.757 C6  MAV 10 
MAV O6A O6A O 0 1 N N N -27.032 15.395 12.085 1.763  0.701  -0.511 O6A MAV 11 
MAV O6B O6B O 0 1 N N N -25.354 15.260 10.666 -0.078 -0.471 0.146  O6B MAV 12 
MAV O1  O1  O 0 1 N Y N ?       ?      ?      -0.323 -0.554 -4.850 O1  MAV 13 
MAV H1  H1  H 0 1 N N N -27.747 20.291 11.078 1.405  0.512  -5.055 H1  MAV 14 
MAV H2  H2  H 0 1 N N N -26.156 21.109 12.623 1.793  -1.956 -5.576 H2  MAV 15 
MAV HO2 HO2 H 0 1 N N N -26.663 20.017 14.597 3.730  -1.554 -5.079 HO2 MAV 16 
MAV H3  H3  H 0 1 N N N -24.309 19.661 11.935 0.452  -3.002 -3.805 H3  MAV 17 
MAV HO3 HO3 H 0 1 N N N -23.471 19.227 14.080 1.939  -4.415 -3.067 HO3 MAV 18 
MAV H4  H4  H 0 1 N N N -25.598 17.431 13.613 2.437  -1.881 -1.764 H4  MAV 19 
MAV HO4 HO4 H 0 1 N N N -23.902 16.239 12.460 -0.158 -2.890 -1.384 HO4 MAV 20 
MAV H5  H5  H 0 1 N N N -25.356 17.711 10.547 -0.470 -0.903 -2.192 H5  MAV 21 
MAV HOB HOB H 0 1 N N N -25.486 14.320 10.622 0.064  -0.057 1.024  HOB MAV 22 
MAV HO1 HO1 H 0 1 N N N -0.444  -0.307 -0.781 -0.309 -0.546 -5.820 HO1 MAV 23 
# 
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 
MAV C1  C2  SING N N 1  
MAV C1  O5  SING N N 2  
MAV C1  O1  SING N N 3  
MAV C1  H1  SING N N 4  
MAV C2  O2  SING N N 5  
MAV C2  C3  SING N N 6  
MAV C2  H2  SING N N 7  
MAV O2  HO2 SING N N 8  
MAV C3  O3  SING N N 9  
MAV C3  C4  SING N N 10 
MAV C3  H3  SING N N 11 
MAV O3  HO3 SING N N 12 
MAV C4  O4  SING N N 13 
MAV C4  C5  SING N N 14 
MAV C4  H4  SING N N 15 
MAV O4  HO4 SING N N 16 
MAV C5  O5  SING N N 17 
MAV C5  C6  SING N N 18 
MAV C5  H5  SING N N 19 
MAV C6  O6A DOUB N N 20 
MAV C6  O6B SING N N 21 
MAV O6B HOB SING N N 22 
MAV O1  HO1 SING N N 23 
# 
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 
MAV SMILES           ACDLabs              10.04 O=C(O)C1OC(O)C(O)C(O)C1O                                                                             
MAV InChI            InChI                1.02b InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6-/m0/s1/f/h10H 
MAV InChIKey         InChI                1.02b AEMOLEFTQBMNLQ-FFWBCQGGDP                                                                            
MAV SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O                                                      
MAV SMILES           CACTVS               3.341 O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O                                                              
MAV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C(=O)O)O)O                                                    
MAV SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(OC(C1O)O)C(=O)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 
MAV "SYSTEMATIC NAME" ACDLabs              10.04 "alpha-D-mannopyranuronic acid"                                
MAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid" 
# 
