data_4PW # _chem_comp.id 4PW _chem_comp.name Levoglucosan _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 162.141 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4PW _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 4ZLU _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 4PW O3 O1 O 0 1 N N N 44.459 15.628 111.683 0.858 -0.326 -1.868 O3 4PW 1 4PW C3 C1 C 0 1 N N S 44.635 17.035 111.975 -0.408 -0.194 -1.219 C3 4PW 2 4PW C2 C2 C 0 1 N N R 45.633 17.676 110.988 -0.491 1.174 -0.533 C2 4PW 3 4PW O1 O2 O 0 1 N N N 45.306 19.067 110.712 -1.818 1.387 -0.048 O1 4PW 4 4PW C4 C3 C 0 1 N N S 45.030 17.239 113.446 -0.561 -1.298 -0.166 C4 4PW 5 4PW O4 O3 O 0 1 N N N 44.591 18.524 113.896 -1.890 -1.279 0.360 O4 4PW 6 4PW C5 C4 C 0 1 N N R 46.531 17.156 113.657 0.446 -1.035 0.967 C5 4PW 7 4PW O5 O4 O 0 1 N N N 47.134 18.151 112.811 0.062 0.211 1.600 O5 4PW 8 4PW C6 C5 C 0 1 N N N 47.157 15.874 113.098 1.809 -0.700 0.317 C6 4PW 9 4PW O6 O5 O 0 1 N N N 47.439 16.185 111.725 1.798 0.730 0.151 O6 4PW 10 4PW C1 C6 C 0 1 N N R 47.069 17.554 111.518 0.498 1.201 0.642 C1 4PW 11 4PW H1 H1 H 0 1 N N N 43.842 15.251 112.300 1.023 0.341 -2.548 H1 4PW 12 4PW H2 H2 H 0 1 N N N 43.668 17.539 111.827 -1.206 -0.282 -1.956 H2 4PW 13 4PW H3 H3 H 0 1 N N N 45.577 17.109 110.047 -0.232 1.956 -1.247 H3 4PW 14 4PW H4 H4 H 0 1 N N N 44.416 19.125 110.385 -1.940 2.231 0.407 H4 4PW 15 4PW H5 H5 H 0 1 N N N 44.549 16.452 114.045 -0.357 -2.267 -0.619 H5 4PW 16 4PW H6 H6 H 0 1 N N N 44.838 18.643 114.805 -2.577 -1.424 -0.304 H6 4PW 17 4PW H7 H7 H 0 1 N N N 46.792 17.292 114.717 0.508 -1.865 1.671 H7 4PW 18 4PW H8 H8 H 0 1 N N N 46.452 15.033 113.170 2.626 -0.999 0.973 H8 4PW 19 4PW H9 H9 H 0 1 N N N 48.082 15.624 113.639 1.899 -1.194 -0.650 H9 4PW 20 4PW H10 H10 H 0 1 N N N 47.761 18.047 110.820 0.565 2.196 1.082 H10 4PW 21 # # 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 4PW O1 C2 SING N N 1 4PW C2 C1 SING N N 2 4PW C2 C3 SING N N 3 4PW C1 O6 SING N N 4 4PW C1 O5 SING N N 5 4PW O3 C3 SING N N 6 4PW O6 C6 SING N N 7 4PW C3 C4 SING N N 8 4PW O5 C5 SING N N 9 4PW C6 C5 SING N N 10 4PW C4 C5 SING N N 11 4PW C4 O4 SING N N 12 4PW O3 H1 SING N N 13 4PW C3 H2 SING N N 14 4PW C2 H3 SING N N 15 4PW O1 H4 SING N N 16 4PW C4 H5 SING N N 17 4PW O4 H6 SING N N 18 4PW C5 H7 SING N N 19 4PW C6 H8 SING N N 20 4PW C6 H9 SING N N 21 4PW C1 H10 SING N N 22 # # 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 4PW SMILES ACDLabs 12.01 "OC1C(C2OC(C1O)OC2)O" 4PW InChI InChI 1.03 "InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1" 4PW InChIKey InChI 1.03 TWNIBLMWSKIRAT-VFUOTHLCSA-N 4PW SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1O" 4PW SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH]2CO[CH](O2)[CH]1O" 4PW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O" 4PW SMILES "OpenEye OEToolkits" 1.9.2 "C1C2C(C(C(C(O1)O2)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 4PW "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)" 4PW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4PW "Create component" 2015-05-05 RCSB 4PW "Modify name" 2015-06-03 RCSB 4PW "Initial release" 2015-09-16 RCSB 4PW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4PW _pdbx_chem_comp_synonyms.name "(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##