data_8VR # _chem_comp.id 8VR _chem_comp.name "(2R,4aR,6R,7R,8R,8aR)-2-methyl-6,7,8-tris(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-05 _chem_comp.pdbx_modified_date 2018-08-24 _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 8VR _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 5YIF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8VR C1 C1 C 0 1 N N R 4.525 -38.762 -4.396 2.513 0.904 -0.269 C1 8VR 1 8VR C2 C2 C 0 1 N N R 4.822 -38.496 -5.791 2.363 -0.501 0.320 C2 8VR 2 8VR C3 C3 C 0 1 N N R 4.280 -39.636 -6.633 1.387 -1.303 -0.545 C3 8VR 3 8VR C4 C4 C 0 1 N N R 4.457 -41.042 -5.965 0.052 -0.561 -0.621 C4 8VR 4 8VR C5 C5 C 0 1 N N R 4.419 -40.824 -4.473 0.281 0.857 -1.154 C5 8VR 5 8VR C6 C6 C 0 1 N N N 4.763 -42.045 -3.770 -1.050 1.618 -1.107 C6 8VR 6 8VR C7 C7 C 0 1 N N R 6.495 -42.402 -5.198 -1.769 0.235 0.715 C7 8VR 7 8VR C8 C8 C 0 1 N N N 7.002 -43.790 -5.438 -2.780 -0.469 -0.153 C8 8VR 8 8VR C9 C9 C 0 1 N N N 7.731 -41.492 -5.203 -2.285 0.294 2.154 C9 8VR 9 8VR O1 O1 O 0 1 N N N 5.098 -37.901 -3.555 3.385 1.678 0.557 O1 8VR 10 8VR O2 O2 O 0 1 N N N 4.120 -37.409 -6.115 3.636 -1.151 0.337 O2 8VR 11 8VR O3 O3 O 0 1 N N N 4.785 -39.541 -7.875 1.183 -2.593 0.036 O3 8VR 12 8VR O4 O4 O 0 1 N N N 5.552 -41.894 -6.328 -0.532 -0.481 0.682 O4 8VR 13 8VR O5 O5 O 0 1 N N N 5.227 -39.791 -4.075 1.230 1.531 -0.326 O5 8VR 14 8VR O6 O6 O 0 1 N N N 6.037 -42.341 -3.907 -1.566 1.563 0.227 O6 8VR 15 8VR O8A O7 O 0 1 N N N 7.555 -44.405 -4.601 -4.049 -0.033 -0.195 O8A 8VR 16 8VR O8B O8 O 0 1 N N N 6.962 -44.184 -6.541 -2.449 -1.427 -0.811 O8B 8VR 17 8VR H1 H1 H 0 1 N N N 3.444 -38.881 -4.231 2.929 0.836 -1.274 H1 8VR 18 8VR H2 H2 H 0 1 N N N 5.904 -38.380 -5.955 1.977 -0.431 1.337 H2 8VR 19 8VR H3 H3 H 0 1 N N N 3.193 -39.476 -6.694 1.798 -1.416 -1.548 H3 8VR 20 8VR H4 H4 H 0 1 N N N 3.537 -41.593 -6.209 -0.623 -1.096 -1.288 H4 8VR 21 8VR H5 H5 H 0 1 N N N 3.379 -40.575 -4.214 0.655 0.809 -2.177 H5 8VR 22 8VR H6 H6 H 0 1 N N N 4.540 -41.916 -2.701 -0.888 2.657 -1.394 H6 8VR 23 8VR H7 H7 H 0 1 N N N 4.159 -42.871 -4.174 -1.760 1.156 -1.794 H7 8VR 24 8VR H8 H8 H 0 1 N N N 8.428 -41.816 -4.416 -3.229 0.839 2.179 H8 8VR 25 8VR H9 H9 H 0 1 N N N 8.228 -41.555 -6.182 -2.440 -0.719 2.526 H9 8VR 26 8VR H10 H10 H 0 1 N N N 7.422 -40.453 -5.014 -1.554 0.804 2.781 H10 8VR 27 8VR H11 H11 H 0 1 N N N 4.866 -38.128 -2.662 3.524 2.582 0.244 H11 8VR 28 8VR H12 H12 H 0 1 N N N 4.430 -36.668 -5.607 4.305 -0.691 0.862 H12 8VR 29 8VR H13 H13 H 0 1 N N N 4.639 -38.664 -8.210 1.990 -3.120 0.115 H13 8VR 30 8VR H14 H14 H 0 1 N N N 7.918 -45.198 -4.978 -4.661 -0.517 -0.766 H14 8VR 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 8VR O3 C3 SING N N 1 8VR C3 C4 SING N N 2 8VR C3 C2 SING N N 3 8VR O8B C8 DOUB N N 4 8VR O4 C4 SING N N 5 8VR O4 C7 SING N N 6 8VR O2 C2 SING N N 7 8VR C4 C5 SING N N 8 8VR C2 C1 SING N N 9 8VR C8 C7 SING N N 10 8VR C8 O8A SING N N 11 8VR C9 C7 SING N N 12 8VR C7 O6 SING N N 13 8VR C5 O5 SING N N 14 8VR C5 C6 SING N N 15 8VR C1 O5 SING N N 16 8VR C1 O1 SING N N 17 8VR O6 C6 SING N N 18 8VR C1 H1 SING N N 19 8VR C2 H2 SING N N 20 8VR C3 H3 SING N N 21 8VR C4 H4 SING N N 22 8VR C5 H5 SING N N 23 8VR C6 H6 SING N N 24 8VR C6 H7 SING N N 25 8VR C9 H8 SING N N 26 8VR C9 H9 SING N N 27 8VR C9 H10 SING N N 28 8VR O1 H11 SING N N 29 8VR O2 H12 SING N N 30 8VR O3 H13 SING N N 31 8VR O8A H14 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 8VR InChI InChI 1.03 "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" 8VR InChIKey InChI 1.03 QVVFNJUJKXWFAU-CECBSOHTSA-N 8VR 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" 8VR SMILES CACTVS 3.385 "C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O" 8VR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@@H](O2)O)O)O)C(=O)O" 8VR SMILES "OpenEye OEToolkits" 2.0.6 "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 8VR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},4~{a}~{R},6~{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 8VR "Create component" 2017-10-05 PDBJ 8VR "Initial release" 2018-08-29 RCSB #