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 ##