data_PAV # _chem_comp.id PAV _chem_comp.name "(2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran" _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-16 _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 150.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PAV _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 1TJY _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 PAV O2 O3 O 0 1 N Y N 29.466 30.525 26.121 -0.263 -1.395 1.529 O2 PAV 1 PAV C2 C4 C 0 1 N N R 30.382 30.111 27.133 -0.200 -0.042 1.072 C2 PAV 2 PAV C1 C11 C 0 1 N N N 31.024 31.410 27.628 0.409 0.845 2.159 C1 PAV 3 PAV O5 O5 O 0 1 N N N 31.477 29.341 26.676 -1.519 0.424 0.743 O5 PAV 4 PAV C5 C6 C 0 1 N N N 31.845 28.319 27.625 -1.713 0.181 -0.666 C5 PAV 5 PAV C4 C7 C 0 1 N N S 30.842 28.388 28.775 -0.341 0.548 -1.287 C4 PAV 6 PAV O4 O12 O 0 1 N N N 30.341 27.139 29.214 -0.143 -0.137 -2.526 O4 PAV 7 PAV C3 C8 C 0 1 N N N 29.802 29.389 28.320 0.650 0.038 -0.209 C3 PAV 8 PAV O3 O1 O 0 1 N N N 28.793 28.562 27.731 1.723 0.966 -0.038 O3 PAV 9 PAV O13 O13 O 0 1 N N N 29.204 30.189 29.327 1.154 -1.251 -0.562 O13 PAV 10 PAV HO2 HO3 H 0 1 N Y N 29.067 29.719 25.813 -0.808 -1.395 2.328 HO2 PAV 11 PAV H11 H111 H 0 1 N N N 31.740 31.086 28.419 -0.200 0.787 3.060 H11 PAV 12 PAV H12 H112 H 0 1 N N N 31.486 32.024 26.820 1.420 0.504 2.381 H12 PAV 13 PAV H113 H113 H 0 0 N N N 30.290 32.179 27.966 0.442 1.877 1.808 H113 PAV 14 PAV H51 H61 H 0 1 N N N 31.916 27.304 27.168 -1.948 -0.867 -0.846 H51 PAV 15 PAV H52 H62 H 0 1 N N N 32.904 28.398 27.964 -2.498 0.825 -1.062 H52 PAV 16 PAV H4 H7 H 0 1 N N N 31.330 28.725 29.718 -0.251 1.625 -1.423 H4 PAV 17 PAV HO4 H12 H 0 1 N Y N 29.717 27.181 29.929 -0.845 0.154 -3.122 HO4 PAV 18 PAV HO3 HO1 H 0 1 N Y N 28.427 28.106 28.480 2.182 1.023 -0.888 HO3 PAV 19 PAV H13 H13 H 0 1 N N N 28.838 29.733 30.076 1.624 -1.147 -1.401 H13 PAV 20 # # 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 PAV O2 C2 SING N N 1 PAV O2 HO2 SING N N 2 PAV C2 C1 SING N N 3 PAV C2 O5 SING N N 4 PAV C2 C3 SING N N 5 PAV C1 H11 SING N N 6 PAV C1 H12 SING N N 7 PAV C1 H113 SING N N 8 PAV O5 C5 SING N N 9 PAV C5 C4 SING N N 10 PAV C5 H51 SING N N 11 PAV C5 H52 SING N N 12 PAV C4 O4 SING N N 13 PAV C4 C3 SING N N 14 PAV C4 H4 SING N N 15 PAV O4 HO4 SING N N 16 PAV C3 O3 SING N N 17 PAV C3 O13 SING N N 18 PAV O3 HO3 SING N N 19 PAV O13 H13 SING N N 20 # # 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 PAV SMILES ACDLabs 10.04 "OC1(O)C(O)(OCC1O)C" PAV SMILES_CANONICAL CACTVS 3.341 "C[C@@]1(O)OC[C@H](O)C1(O)O" PAV SMILES CACTVS 3.341 "C[C]1(O)OC[CH](O)C1(O)O" PAV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@]1(C([C@H](CO1)O)(O)O)O" PAV SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(C(CO1)O)(O)O)O" PAV InChI InChI 1.03 "InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1" PAV InChIKey InChI 1.03 BVIYGXUQVXBHQS-IUYQGCFVSA-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 PAV "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,4S)-2-methyldihydrofuran-2,3,3,4(2H)-tetrol (non-preferred name)" PAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-2-methyloxolane-2,3,3,4-tetrol" # # 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 PAV "CARBOHYDRATE ISOMER" L PDB ? PAV "CARBOHYDRATE RING" furanose PDB ? PAV "CARBOHYDRATE ANOMER" alpha PDB ? PAV "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose 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 PAV "Create component" 2004-06-16 RCSB PAV "Modify descriptor" 2011-06-04 RCSB PAV "Other modification" 2020-07-03 RCSB PAV "Modify name" 2020-07-17 RCSB PAV "Modify internal type" 2020-07-17 RCSB PAV "Modify linking type" 2020-07-17 RCSB PAV "Modify atom id" 2020-07-17 RCSB PAV "Modify component atom id" 2020-07-17 RCSB PAV "Modify leaving atom flag" 2020-07-17 RCSB ##