data_PAV
# 
_chem_comp.id                                    PAV 
_chem_comp.name                                  (2R,4S)-2-METHYL-2,3,3,4-TETRAHYDROXYTETRAHYDROFURAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_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                    2008-10-14 
_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 O3   O3   O 0 1 N N N 29.466 30.525 26.121 -0.263 -1.395 1.529  O3   PAV 1  
PAV C4   C4   C 0 1 N N R 30.382 30.111 27.133 -0.200 -0.042 1.072  C4   PAV 2  
PAV C11  C11  C 0 1 N N N 31.024 31.410 27.628 0.409  0.845  2.159  C11  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 C6   C6   C 0 1 N N N 31.845 28.319 27.625 -1.713 0.181  -0.666 C6   PAV 5  
PAV C7   C7   C 0 1 N N S 30.842 28.388 28.775 -0.341 0.548  -1.287 C7   PAV 6  
PAV O12  O12  O 0 1 N N N 30.341 27.139 29.214 -0.143 -0.137 -2.526 O12  PAV 7  
PAV C8   C8   C 0 1 N N N 29.802 29.389 28.320 0.650  0.038  -0.209 C8   PAV 8  
PAV O1   O1   O 0 1 N N N 28.793 28.562 27.731 1.723  0.966  -0.038 O1   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 HO3  HO3  H 0 1 N N N 29.067 29.719 25.813 -0.808 -1.395 2.328  HO3  PAV 11 
PAV H111 1H11 H 0 0 N N N 31.740 31.086 28.419 -0.200 0.787  3.060  H111 PAV 12 
PAV H112 2H11 H 0 0 N N N 31.486 32.024 26.820 1.420  0.504  2.381  H112 PAV 13 
PAV H113 3H11 H 0 0 N N N 30.290 32.179 27.966 0.442  1.877  1.808  H113 PAV 14 
PAV H61  1H6  H 0 1 N N N 31.916 27.304 27.168 -1.948 -0.867 -0.846 H61  PAV 15 
PAV H62  2H6  H 0 1 N N N 32.904 28.398 27.964 -2.498 0.825  -1.062 H62  PAV 16 
PAV H7   H7   H 0 1 N N N 31.330 28.725 29.718 -0.251 1.625  -1.423 H7   PAV 17 
PAV H12  H12  H 0 1 N N N 29.717 27.181 29.929 -0.845 0.154  -3.122 H12  PAV 18 
PAV HO1  HO1  H 0 1 N N N 28.427 28.106 28.480 2.182  1.023  -0.888 HO1  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 O3  C4   SING N N 1  
PAV O3  HO3  SING N N 2  
PAV C4  C11  SING N N 3  
PAV C4  O5   SING N N 4  
PAV C4  C8   SING N N 5  
PAV C11 H111 SING N N 6  
PAV C11 H112 SING N N 7  
PAV C11 H113 SING N N 8  
PAV O5  C6   SING N N 9  
PAV C6  C7   SING N N 10 
PAV C6  H61  SING N N 11 
PAV C6  H62  SING N N 12 
PAV C7  O12  SING N N 13 
PAV C7  C8   SING N N 14 
PAV C7  H7   SING N N 15 
PAV O12 H12  SING N N 16 
PAV C8  O1   SING N N 17 
PAV C8  O13  SING N N 18 
PAV O1  HO1  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 InChI            InChI                1.02b InChI=1/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1 
PAV InChIKey         InChI                1.02b BVIYGXUQVXBHQS-IUYQGCFVBH                                            
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                                                 
# 
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                                 
# 
