data_HLA # _chem_comp.id HLA _chem_comp.name "4,6-O-[(1R)-1-carboxyethylidene]-D-galactopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H14 O8" _chem_comp.mon_nstd_parent_comp_id GLA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-10 _chem_comp.pdbx_modified_date 2025-04-09 _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 250.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HLA _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 6E0W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 HLA C4 C1 C 0 1 N N R N N N -28.775 54.424 -37.198 -0.147 0.370 -0.578 C4 HLA 1 HLA C5 C2 C 0 1 N N R N N N -29.808 53.550 -37.932 -0.353 -1.141 -0.726 C5 HLA 2 HLA C6 C3 C 0 1 N N N N N N -30.699 52.902 -36.869 1.014 -1.831 -0.643 C6 HLA 3 HLA C3 C4 C 0 1 N N R N N N -28.030 55.326 -38.203 -1.505 1.072 -0.537 C3 HLA 4 HLA C1 C5 C 0 1 N N R N N N -29.896 55.108 -39.805 -2.480 -1.031 0.383 C1 HLA 5 HLA C2 C6 C 0 1 N N R N N N -29.038 56.113 -39.033 -2.347 0.480 0.597 C2 HLA 6 HLA CAM C7 C 0 1 N N R N N N -29.808 54.218 -35.092 1.836 -0.027 0.704 CAM HLA 7 HLA CAN C8 C 0 1 N N N N N N -31.132 54.640 -34.439 2.495 0.282 2.050 CAN HLA 8 HLA CAO C9 C 0 1 N N N N N N -28.675 54.221 -34.034 2.718 0.471 -0.412 CAO HLA 9 HLA O2 O1 O 0 1 N N N N N N -28.359 56.983 -39.949 -3.644 1.079 0.593 O2 HLA 10 HLA O3 O2 O 0 1 N N N N N N -27.129 56.211 -37.512 -1.313 2.470 -0.310 O3 HLA 11 HLA O4 O3 O 0 1 N N N N N N -29.488 55.152 -36.178 0.566 0.627 0.634 O4 HLA 12 HLA O5 O4 O 0 1 N N N N N N -30.656 54.322 -38.834 -1.178 -1.617 0.339 O5 HLA 13 HLA O6 O5 O 0 1 N N N N N N -29.954 52.863 -35.634 1.656 -1.439 0.574 O6 HLA 14 HLA OAP O6 O 0 1 N N N N N N -28.003 55.273 -33.919 2.274 1.230 -1.241 OAP HLA 15 HLA OAQ O7 O 0 1 N N N N N N -28.506 53.177 -33.361 3.997 0.070 -0.486 OAQ HLA 16 HLA H62 H1 H 0 1 N N N N N N -28.038 53.759 -36.725 0.430 0.743 -1.424 H1 HLA 17 HLA H3 H2 H 0 1 N N N N N N -29.280 52.762 -38.490 -0.815 -1.356 -1.690 H2 HLA 18 HLA H61 H3 H 0 1 N N N N N N -31.615 53.497 -36.735 0.879 -2.913 -0.652 H3 HLA 19 HLA H6 H4 H 0 1 N N N N N N -30.967 51.881 -37.177 1.628 -1.531 -1.492 H4 HLA 20 HLA H4 H5 H 0 1 N N N N N N -27.456 54.678 -38.882 -2.019 0.925 -1.487 H5 HLA 21 HLA H1 H6 H 0 1 N N N N N N -30.705 55.811 -40.052 -3.047 -1.466 1.206 H6 HLA 22 HLA H2 H8 H 0 1 N N N N N N -29.684 56.695 -38.359 -1.858 0.671 1.552 H8 HLA 23 HLA H9 H9 H 0 1 N N N N N N -31.378 53.944 -33.624 2.634 1.359 2.148 H9 HLA 24 HLA H10 H10 H 0 1 N N N N N N -31.033 55.658 -34.034 1.857 -0.078 2.857 H10 HLA 25 HLA H11 H11 H 0 1 N N N N N N -31.934 54.621 -35.191 3.464 -0.215 2.103 H11 HLA 26 HLA HO2 H12 H 0 1 N N N N N N -27.829 57.604 -39.463 -4.234 0.745 1.283 H12 HLA 27 HLA HO3 H13 H 0 1 N N N N N N -26.511 55.700 -37.002 -2.135 2.978 -0.273 H13 HLA 28 HLA H14 H14 H 0 1 N N N N N N -27.790 53.306 -32.750 4.524 0.416 -1.220 H14 HLA 29 HLA O1 O8 O 0 1 N Y N N N N -29.431 54.937 -41.090 -3.158 -1.280 -0.849 O1 HLA 30 HLA HO1 H7 H 0 1 N Y N N N N -29.980 54.310 -41.545 -3.277 -2.218 -1.050 H7 HLA 31 # 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 HLA O2 C2 SING N N 1 HLA C1 C2 SING N N 2 HLA C1 O5 SING N N 3 HLA C2 C3 SING N N 4 HLA O5 C5 SING N N 5 HLA C3 O3 SING N N 6 HLA C3 C4 SING N N 7 HLA C5 C4 SING N N 8 HLA C5 C6 SING N N 9 HLA C4 O4 SING N N 10 HLA C6 O6 SING N N 11 HLA O4 CAM SING N N 12 HLA O6 CAM SING N N 13 HLA CAM CAN SING N N 14 HLA CAM CAO SING N N 15 HLA CAO OAP DOUB N N 16 HLA CAO OAQ SING N N 17 HLA C4 H62 SING N N 18 HLA C5 H3 SING N N 19 HLA C6 H61 SING N N 20 HLA C6 H6 SING N N 21 HLA C3 H4 SING N N 22 HLA C1 H1 SING N N 23 HLA C2 H2 SING N N 24 HLA CAN H9 SING N N 25 HLA CAN H10 SING N N 26 HLA CAN H11 SING N N 27 HLA O2 HO2 SING N N 28 HLA O3 HO3 SING N N 29 HLA OAQ H14 SING N N 30 HLA C1 O1 SING N N 31 HLA O1 HO1 SING N N 32 # 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 HLA SMILES ACDLabs 14.52 "O=C(O)C1(C)OCC2OC(O)C(O)C(O)C2O1" HLA InChI InChI 1.06 "InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1" HLA InChIKey InChI 1.06 QVVFNJUJKXWFAU-CECBSOHTSA-N HLA SMILES_CANONICAL CACTVS 3.385 "C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O" HLA SMILES CACTVS 3.385 "C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O" HLA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H](C(O2)O)O)O)C(=O)O" HLA SMILES "OpenEye OEToolkits" 3.1.0.0 "CC1(OCC2C(O1)C(C(C(O2)O)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 HLA "SYSTEMATIC NAME" ACDLabs 14.52 "4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranose" HLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R},4~{a}~{R},7~{R},8~{R},8~{a}~{R})-2-methyl-6,7,8-tris(oxidanyl)-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HLA "Create component" 2018-07-10 RCSB HLA "Initial release" 2019-07-17 RCSB HLA "Other modification" 2025-04-09 RCSB # _pdbx_chem_comp_related.comp_id HLA _pdbx_chem_comp_related.related_comp_id GLA _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 HLA C4 GLA C4 "Carbohydrate core" 2 HLA C5 GLA C5 "Carbohydrate core" 3 HLA C6 GLA C6 "Carbohydrate core" 4 HLA C3 GLA C3 "Carbohydrate core" 5 HLA C1 GLA C1 "Carbohydrate core" 6 HLA C2 GLA C2 "Carbohydrate core" 7 HLA O2 GLA O2 "Carbohydrate core" 8 HLA O3 GLA O3 "Carbohydrate core" 9 HLA O4 GLA O4 "Carbohydrate core" 10 HLA O5 GLA O5 "Carbohydrate core" 11 HLA O6 GLA O6 "Carbohydrate core" 12 HLA H62 GLA H4 "Carbohydrate core" 13 HLA H3 GLA H5 "Carbohydrate core" 14 HLA H61 GLA H62 "Carbohydrate core" 15 HLA H6 GLA H61 "Carbohydrate core" 16 HLA H4 GLA H3 "Carbohydrate core" 17 HLA H1 GLA H1 "Carbohydrate core" 18 HLA H2 GLA H2 "Carbohydrate core" 19 HLA HO2 GLA HO2 "Carbohydrate core" 20 HLA HO3 GLA HO3 "Carbohydrate core" 21 HLA O1 GLA O1 "Carbohydrate core" 22 HLA HO1 GLA HO1 "Carbohydrate core" # 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 HLA "CARBOHYDRATE ANOMER" alpha PDB ? HLA "CARBOHYDRATE ISOMER" D PDB ? HLA "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? HLA "CARBOHYDRATE RING" pyranose PDB ? #