data_AAL
#

_chem_comp.id                                   AAL
_chem_comp.name                                 "3,6-anhydro-alpha-L-galactopyranose"
_chem_comp.type                                 "L-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C6 H10 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3,6-ANHYDRO-L-GALACTOSE; 3,6-anhydro-alpha-L-galactose; 3,6-anhydro-galactose"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2001-01-23
_chem_comp.pdbx_modified_date                   2020-07-17
_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  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1URX
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  AAL  "3,6-ANHYDRO-L-GALACTOSE"        PDB  ?  
2  AAL  "3,6-anhydro-alpha-L-galactose"  PDB  ?  
3  AAL  "3,6-anhydro-galactose"          PDB  ?  
#   #
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  R  12.224  15.933  11.080   1.371   0.545  -0.130  C1   AAL   1  
AAL  C2   C2   C  0  1  N  N  S  11.034  15.509  11.985   0.892  -0.790  -0.705  C2   AAL   2  
AAL  C3   C3   C  0  1  N  N  R  10.064  14.575  11.243  -0.643  -0.745  -0.845  C3   AAL   3  
AAL  C4   C4   C  0  1  N  N  R   9.622  15.068   9.906  -1.201  -0.583   0.595  C4   AAL   4  
AAL  C5   C5   C  0  1  N  N  S  10.945  15.120   9.215  -0.782   0.892   0.864  C5   AAL   5  
AAL  C6   C6   C  0  1  N  N  N  11.402  13.685   9.542  -1.033   1.544  -0.517  C6   AAL   6  
AAL  O1   O1   O  0  1  N  Y  N  12.832  17.137  11.539   2.764   0.455   0.177  O1   AAL   7  
AAL  O2   O2   O  0  1  N  N  N  10.300  16.642  12.450   1.261  -1.852   0.178  O2   AAL   8  
AAL  O3   O3   O  0  1  N  N  N  10.794  13.393  10.840  -0.971   0.499  -1.496  O3   AAL   9  
AAL  O4   O4   O  0  1  N  N  N   8.553  14.742   8.949  -2.622  -0.735   0.625  O4   AAL  10  
AAL  O5   O5   O  0  1  N  N  N  11.826  16.146   9.698   0.645   0.867   1.059  O5   AAL  11  
AAL  H1   H1   H  0  1  N  N  N  12.937  15.097  11.134   1.215   1.332  -0.868  H1   AAL  12  
AAL  H2   H2   H  0  1  N  N  N  11.473  14.977  12.842   1.344  -0.950  -1.683  H2   AAL  13  
AAL  H3   H3   H  0  1  N  N  N   9.221  14.454  11.939  -1.043  -1.620  -1.358  H3   AAL  14  
AAL  H4   H4   H  0  1  N  N  N   8.928  15.855  10.236  -0.716  -1.268   1.290  H4   AAL  15  
AAL  H5   H5   H  0  1  N  N  N  10.919  15.385   8.148  -1.336   1.363   1.676  H5   AAL  16  
AAL  H61  H61  H  0  1  N  N  N  11.060  12.975   8.775  -2.018   2.010  -0.534  H61  AAL  17  
AAL  H62  H62  H  0  1  N  N  N  12.499  13.620   9.594  -0.264   2.289  -0.721  H62  AAL  18  
AAL  HO1  HO1  H  0  1  N  N  N  13.553  17.367  10.965   3.139   1.266   0.547  HO1  AAL  19  
AAL  HO2  HO2  H  0  1  N  N  N   9.581  16.351  12.999   2.214  -1.930   0.322  HO2  AAL  20  
AAL  HO4  HO4  H  0  1  N  N  N   8.622  15.310   8.191  -3.010  -0.641   1.505  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               11.02  "OC2OC1C(O)C(OC1)C2O"  
AAL  SMILES_CANONICAL  CACTVS                3.352  "O[C@@H]1O[C@H]2CO[C@@H]([C@@H]1O)[C@@H]2O"  
AAL  SMILES            CACTVS                3.352  "O[CH]1O[CH]2CO[CH]([CH]1O)[CH]2O"  
AAL  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O"  
AAL  SMILES            "OpenEye OEToolkits"  1.7.0  "C1C2C(C(O1)C(C(O2)O)O)O"  
AAL  InChI             InChI                 1.03   "InChI=1S/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                 1.03   DCQFFOLNJVGHLW-DSOBHZJASA-N  
#   #
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               11.02  "3,6-anhydro-alpha-L-galactopyranose"  
AAL  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "(1R,2S,3R,5S,8R)-4,7-dioxabicyclo[3.2.1]octane-2,3,8-triol"  
#   #
loop_
_pdbx_chem_comp_feature.comp_id
_pdbx_chem_comp_feature.type
_pdbx_chem_comp_feature.value
_pdbx_chem_comp_feature.source
_pdbx_chem_comp_feature.support
AAL  "CARBOHYDRATE ISOMER"                  L         PDB  ?  
AAL  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
AAL  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
AAL  "CARBOHYDRATE PRIMARY CARBONYL GROUP"  aldose    PDB  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AAL  "Create component"     2001-01-23  RCSB  
AAL  "Modify descriptor"    2011-06-04  RCSB  
AAL  "Other modification"   2020-07-03  RCSB  
AAL  "Modify name"          2020-07-17  RCSB  
AAL  "Modify synonyms"      2020-07-17  RCSB  
AAL  "Modify linking type"  2020-07-17  RCSB  
##
