data_HLA # _chem_comp.id HLA _chem_comp.name "1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-10 _chem_comp.pdbx_modified_date 2019-07-12 _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 234.203 _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 # # 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 HLA C4 C1 C 0 1 N N R -28.775 54.424 -37.198 -0.357 0.334 -0.615 C4 HLA 1 HLA C5 C2 C 0 1 N N R -29.808 53.550 -37.932 -0.418 -1.153 -0.979 C5 HLA 2 HLA C6 C3 C 0 1 N N N -30.699 52.902 -36.869 1.001 -1.732 -0.909 C6 HLA 3 HLA C3 C4 C 0 1 N N R -28.030 55.326 -38.203 -1.773 0.908 -0.561 C3 HLA 4 HLA C1 C5 C 0 1 N N N -29.896 55.108 -39.805 -2.596 -1.377 0.007 C1 HLA 5 HLA C2 C6 C 0 1 N N S -29.038 56.113 -39.033 -2.611 0.094 0.431 C2 HLA 6 HLA CAM C7 C 0 1 N N R -29.808 54.218 -35.092 1.591 -0.072 0.717 CAM HLA 7 HLA CAN C8 C 0 1 N N N -31.132 54.640 -34.439 2.154 0.097 2.129 CAN HLA 8 HLA CAO C9 C 0 1 N N N -28.675 54.221 -34.034 2.476 0.649 -0.267 CAO HLA 9 HLA O2 O1 O 0 1 N N N -28.359 56.983 -39.949 -3.955 0.578 0.431 O2 HLA 10 HLA O3 O2 O 0 1 N N N -27.129 56.211 -37.512 -1.720 2.270 -0.134 O3 HLA 11 HLA O4 O3 O 0 1 N N N -29.488 55.152 -36.178 0.271 0.476 0.661 O4 HLA 12 HLA O5 O4 O 0 1 N N N -30.656 54.322 -38.834 -1.246 -1.841 -0.040 O5 HLA 13 HLA O6 O5 O 0 1 N N N -29.954 52.863 -35.634 1.546 -1.462 0.386 O6 HLA 14 HLA OAP O6 O 0 1 N N N -28.003 55.273 -33.919 2.005 1.477 -1.010 OAP HLA 15 HLA OAQ O7 O 0 1 N N N -28.506 53.177 -33.361 3.788 0.370 -0.318 OAQ HLA 16 HLA H1 H1 H 0 1 N N N -28.038 53.759 -36.725 0.223 0.868 -1.367 H1 HLA 17 HLA H2 H2 H 0 1 N N N -29.280 52.762 -38.490 -0.812 -1.268 -1.989 H2 HLA 18 HLA H3 H3 H 0 1 N N N -31.615 53.497 -36.735 0.965 -2.809 -1.073 H3 HLA 19 HLA H4 H4 H 0 1 N N N -30.967 51.881 -37.177 1.624 -1.265 -1.672 H4 HLA 20 HLA H5 H5 H 0 1 N N N -27.456 54.678 -38.882 -2.226 0.853 -1.551 H5 HLA 21 HLA H6 H6 H 0 1 N N N -30.586 55.643 -40.474 -3.160 -1.969 0.727 H6 HLA 22 HLA H7 H7 H 0 1 N N N -29.250 54.444 -40.399 -3.048 -1.476 -0.980 H7 HLA 23 HLA H8 H8 H 0 1 N N N -29.684 56.695 -38.359 -2.187 0.190 1.431 H8 HLA 24 HLA H9 H9 H 0 1 N N N -31.378 53.944 -33.624 2.190 1.157 2.381 H9 HLA 25 HLA H10 H10 H 0 1 N N N -31.033 55.658 -34.034 1.514 -0.424 2.841 H10 HLA 26 HLA H11 H11 H 0 1 N N N -31.934 54.621 -35.191 3.160 -0.320 2.172 H11 HLA 27 HLA H12 H12 H 0 1 N N N -27.829 57.604 -39.463 -4.544 0.102 1.033 H12 HLA 28 HLA H13 H13 H 0 1 N N N -26.511 55.700 -37.002 -2.585 2.699 -0.077 H13 HLA 29 HLA H14 H14 H 0 1 N N N -27.790 53.306 -32.750 4.315 0.859 -0.965 H14 HLA 30 # # 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 H1 SING N N 18 HLA C5 H2 SING N N 19 HLA C6 H3 SING N N 20 HLA C6 H4 SING N N 21 HLA C3 H5 SING N N 22 HLA C1 H6 SING N N 23 HLA C1 H7 SING N N 24 HLA C2 H8 SING N N 25 HLA CAN H9 SING N N 26 HLA CAN H10 SING N N 27 HLA CAN H11 SING N N 28 HLA O2 H12 SING N N 29 HLA O3 H13 SING N N 30 HLA OAQ H14 SING N N 31 # # 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 12.01 "C12OC(C)(C(=O)O)OCC1OCC(C2O)O" HLA InChI InChI 1.03 "InChI=1S/C9H14O7/c1-9(8(12)13)15-3-5-7(16-9)6(11)4(10)2-14-5/h4-7,10-11H,2-3H2,1H3,(H,12,13)/t4-,5+,6+,7-,9+/m0/s1" HLA InChIKey InChI 1.03 GZIKYMYHVAOMHR-SDBNBOCMSA-N HLA SMILES_CANONICAL CACTVS 3.385 "C[C@]1(OC[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O" HLA SMILES CACTVS 3.385 "C[C]1(OC[CH]2OC[CH](O)[CH](O)[CH]2O1)C(O)=O" HLA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H](CO2)O)O)C(=O)O" HLA SMILES "OpenEye OEToolkits" 2.0.6 "CC1(OCC2C(O1)C(C(CO2)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 12.01 "1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol" HLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},4~{a}~{R},7~{S},8~{R},8~{a}~{R})-2-methyl-7,8-bis(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 ##