data_ARI # _chem_comp.id ARI _chem_comp.name "(2R,3R,6R)-6-hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[O4]-ACETOXY-2,3-DIDEOXYFUCOSE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 174.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ARI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1D83 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ARI _pdbx_chem_comp_synonyms.name "[O4]-ACETOXY-2,3-DIDEOXYFUCOSE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 ARI O1 OGL O 0 1 N Y N 8.457 3.267 -4.692 -0.886 0.902 3.274 O1 ARI 1 ARI C1 C1 C 0 1 N N R 9.242 2.493 -5.643 -0.393 -0.022 2.303 C1 ARI 2 ARI C2 C2 C 0 1 N N N 8.734 2.511 -7.097 -1.504 -0.347 1.302 C2 ARI 3 ARI C3 C3 C 0 1 N N N 9.569 1.706 -8.106 -0.977 -1.365 0.284 C3 ARI 4 ARI C4 C4 C 0 1 N N R 11.061 2.041 -7.951 0.315 -0.817 -0.330 C4 ARI 5 ARI O4 O4 O 0 1 N N N 11.205 3.310 -8.669 0.016 0.366 -1.116 O4 ARI 6 ARI CME CME C 0 1 N N N 9.842 4.526 -10.502 -0.597 1.478 -3.233 CME ARI 7 ARI CO4 CO4 C 0 1 N N N 10.935 3.471 -10.024 -0.287 0.249 -2.418 CO4 ARI 8 ARI OC4 OC4 O 0 1 N N N 11.513 2.834 -10.881 -0.311 -0.841 -2.937 OC4 ARI 9 ARI C5 C5 C 0 1 N N R 11.480 2.028 -6.446 1.289 -0.458 0.793 C5 ARI 10 ARI O5 O1 O 0 1 N N N 10.619 2.876 -5.674 0.718 0.553 1.620 O5 ARI 11 ARI C6 C6 C 0 1 N N N 12.930 2.564 -6.308 2.597 0.055 0.189 C6 ARI 12 ARI HO1 HOG H 0 1 N Y N 8.770 3.255 -3.795 -0.159 1.077 3.887 HO1 ARI 13 ARI H1 H1 H 0 1 N N N 9.121 1.458 -5.244 -0.076 -0.938 2.803 H1 ARI 14 ARI H2 H21 H 0 1 N N N 7.670 2.177 -7.132 -2.359 -0.768 1.830 H2 ARI 15 ARI H22 H22 H 0 1 N N N 8.624 3.563 -7.448 -1.806 0.563 0.784 H22 ARI 16 ARI H3 H31 H 0 1 N N N 9.378 0.610 -8.023 -0.773 -2.311 0.785 H3 ARI 17 ARI H32 H32 H 0 1 N N N 9.215 1.856 -9.152 -1.719 -1.516 -0.499 H32 ARI 18 ARI H4 H4 H 0 1 N N N 11.766 1.294 -8.385 0.764 -1.576 -0.971 H4 ARI 19 ARI H41 H41 H 0 1 N N N 9.625 4.655 -11.588 -0.818 1.187 -4.260 H41 ARI 20 ARI H42 H42 H 0 1 N N N 8.884 4.302 -9.976 -1.460 1.989 -2.806 H42 ARI 21 ARI H43 H43 H 0 1 N N N 10.104 5.522 -10.075 0.262 2.148 -3.222 H43 ARI 22 ARI H5 H5 H 0 1 N N N 11.407 0.979 -6.073 1.492 -1.345 1.394 H5 ARI 23 ARI H61 H61 H 0 1 N N N 13.229 2.554 -5.233 3.292 0.309 0.989 H61 ARI 24 ARI H62 H62 H 0 1 N N N 13.649 2.004 -6.950 3.035 -0.718 -0.441 H62 ARI 25 ARI H63 H63 H 0 1 N N N 13.053 3.570 -6.771 2.395 0.942 -0.411 H63 ARI 26 # # 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 ARI O1 C1 SING N N 1 ARI O1 HO1 SING N N 2 ARI C1 C2 SING N N 3 ARI C1 O5 SING N N 4 ARI C1 H1 SING N N 5 ARI C2 C3 SING N N 6 ARI C2 H2 SING N N 7 ARI C2 H22 SING N N 8 ARI C3 C4 SING N N 9 ARI C3 H3 SING N N 10 ARI C3 H32 SING N N 11 ARI C4 O4 SING N N 12 ARI C4 C5 SING N N 13 ARI C4 H4 SING N N 14 ARI O4 CO4 SING N N 15 ARI CME CO4 SING N N 16 ARI CME H41 SING N N 17 ARI CME H42 SING N N 18 ARI CME H43 SING N N 19 ARI CO4 OC4 DOUB N N 20 ARI C5 O5 SING N N 21 ARI C5 C6 SING N N 22 ARI C5 H5 SING N N 23 ARI C6 H61 SING N N 24 ARI C6 H62 SING N N 25 ARI C6 H63 SING N N 26 # # 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 ARI SMILES ACDLabs 10.04 "O=C(OC1C(OC(O)CC1)C)C" ARI SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@@H](O)CC[C@H]1OC(C)=O" ARI SMILES CACTVS 3.341 "C[CH]1O[CH](O)CC[CH]1OC(C)=O" ARI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@@H](CC[C@@H](O1)O)OC(=O)C" ARI SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(CCC(O1)O)OC(=O)C" ARI InChI InChI 1.03 "InChI=1S/C8H14O4/c1-5-7(12-6(2)9)3-4-8(10)11-5/h5,7-8,10H,3-4H2,1-2H3/t5-,7-,8-/m1/s1" ARI InChIKey InChI 1.03 NNWBJOVUTCFRGH-LPBLVHEISA-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 ARI "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R,6R)-6-hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate" ARI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,6R)-6-hydroxy-2-methyl-oxan-3-yl] ethanoate" # # 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 ARI "CARBOHYDRATE ISOMER" D PDB ? ARI "CARBOHYDRATE RING" pyranose PDB ? ARI "CARBOHYDRATE ANOMER" beta PDB ? ARI "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 ARI "Create component" 1999-07-08 EBI ARI "Modify descriptor" 2011-06-04 RCSB ARI "Other modification" 2020-07-03 RCSB ARI "Modify name" 2020-07-17 RCSB ARI "Modify synonyms" 2020-07-17 RCSB ARI "Modify linking type" 2020-07-17 RCSB ARI "Modify atom id" 2020-07-17 RCSB ARI "Modify component atom id" 2020-07-17 RCSB ARI "Modify leaving atom flag" 2020-07-17 RCSB ##