data_AAL
# 
_chem_comp.id                                    AAL 
_chem_comp.name                                  3,6-ANHYDRO-L-GALACTOSE 
_chem_comp.type                                  L-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H10 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-23 
_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                        162.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AAL 
_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        ? 
_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 
AAL C1  C1  C 0 1 N N S 12.224 15.933 11.080 3.544  -1.256 -1.354 C1  AAL 1  
AAL C2  C2  C 0 1 N N S 11.034 15.509 11.985 3.128  -0.404 -2.570 C2  AAL 2  
AAL C3  C3  C 0 1 N N R 10.064 14.575 11.243 1.642  -0.034 -2.520 C3  AAL 3  
AAL C4  C4  C 0 1 N N R 9.622  15.068 9.906  0.816  -1.301 -2.357 C4  AAL 4  
AAL C5  C5  C 0 1 N N S 10.945 15.120 9.215  1.163  -1.596 -0.919 C5  AAL 5  
AAL C6  C6  C 0 1 N N N 11.402 13.685 9.542  1.036  -0.221 -0.277 C6  AAL 6  
AAL O1  O1  O 0 1 N Y N ?      ?      ?      4.020  -0.386 -0.327 O1  AAL 7  
AAL O2  O2  O 0 1 N N N 10.300 16.642 12.450 3.363  -1.134 -3.772 O2  AAL 8  
AAL O3  O3  O 0 1 N N N 10.794 13.393 10.840 1.410  0.719  -1.308 O3  AAL 9  
AAL O4  O4  O 0 1 N N N 8.553  14.742 8.949  -0.569 -1.024 -2.494 O4  AAL 10 
AAL O5  O5  O 0 1 N N N 11.826 16.146 9.698  2.500  -2.112 -0.865 O5  AAL 11 
AAL H1  H1  H 0 1 N N N 13.103 16.392 11.556 4.383  -1.908 -1.620 H1  AAL 12 
AAL H2  H2  H 0 1 N N N 11.473 14.977 12.842 3.739  0.505  -2.612 H2  AAL 13 
AAL H3  H3  H 0 1 N N N 9.221  14.454 11.939 1.331  0.562  -3.383 H3  AAL 14 
AAL H4  H4  H 0 1 N N N 8.928  15.855 10.236 1.089  -2.097 -3.056 H4  AAL 15 
AAL H5  H5  H 0 1 N N N 10.919 15.385 8.148  0.496  -2.321 -0.443 H5  AAL 16 
AAL H61 1H6 H 0 1 N N N 12.498 13.593 9.566  0.001  0.001  0.002  H61 AAL 17 
AAL H62 2H6 H 0 1 N N N 11.060 12.975 8.775  1.675  -0.077 0.598  H62 AAL 18 
AAL HO1 HO1 H 0 1 N N N 0.728  0.259  -0.553 4.532  0.307  -0.770 HO1 AAL 19 
AAL HO2 HO2 H 0 1 N N N 9.385  16.407 12.553 4.135  -1.697 -3.605 HO2 AAL 20 
AAL HO4 HO4 H 0 1 N N N 7.725  14.672 9.410  -0.712 -0.748 -3.415 HO4 AAL 21 
# 
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 
AAL C1 C2  SING N N 1  
AAL C1 O1  SING N N 2  
AAL C1 O5  SING N N 3  
AAL C1 H1  SING N N 4  
AAL C2 C3  SING N N 5  
AAL C2 O2  SING N N 6  
AAL C2 H2  SING N N 7  
AAL C3 C4  SING N N 8  
AAL C3 O3  SING N N 9  
AAL C3 H3  SING N N 10 
AAL C4 C5  SING N N 11 
AAL C4 O4  SING N N 12 
AAL C4 H4  SING N N 13 
AAL C5 C6  SING N N 14 
AAL C5 O5  SING N N 15 
AAL C5 H5  SING N N 16 
AAL C6 O3  SING N N 17 
AAL C6 H61 SING N N 18 
AAL C6 H62 SING N N 19 
AAL O1 HO1 SING N N 20 
AAL O2 HO2 SING N N 21 
AAL O4 HO4 SING N N 22 
# 
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 
AAL SMILES           ACDLabs              10.04 OC2OC1C(O)C(OC1)C2O                                                          
AAL InChI            InChI                1.02b InChI=1/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 
AAL InChIKey         InChI                1.02b DCQFFOLNJVGHLW-ZSNZIGRDBI                                                    
AAL SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O                                     
AAL SMILES           CACTVS               3.341 O[CH]1O[CH]2CO[CH]([CH]1O)[CH]2O                                             
AAL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@H](O2)O)O)O                                
AAL SMILES           "OpenEye OEToolkits" 1.5.0 C1C2C(C(O1)C(C(O2)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 
AAL "SYSTEMATIC NAME" ACDLabs              10.04 3,6-anhydro-beta-L-galactopyranose                         
AAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2S,3S,5S,8R)-4,7-dioxabicyclo[3.2.1]octane-2,3,8-triol 
# 
