data_BO0 # _chem_comp.id BO0 _chem_comp.name "(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-06 _chem_comp.pdbx_modified_date 2019-09-13 _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 160.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BO0 _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 6FWL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 BO0 O4 O1 O 0 1 N N N 1.205 23.752 4.268 -0.274 -2.241 0.151 O4 BO0 1 BO0 C4 C1 C 0 1 N N R 2.606 24.051 4.233 0.110 -0.871 0.282 C4 BO0 2 BO0 C5 C2 C 0 1 N N R 3.050 24.312 2.795 -1.009 0.031 -0.252 C5 BO0 3 BO0 C6 C3 C 0 1 N N N 2.391 25.561 2.172 -2.356 -0.446 0.294 C6 BO0 4 BO0 O6 O2 O 0 1 N N N 2.777 26.763 2.880 -3.407 0.322 -0.296 O6 BO0 5 BO0 C3 C4 C 0 1 N N S 3.316 22.832 4.796 1.376 -0.613 -0.535 C3 BO0 6 BO0 O3 O3 O 0 1 N N N 2.986 22.691 6.189 2.457 -1.365 0.020 O3 BO0 7 BO0 C2 C5 C 0 1 N N R 4.833 22.955 4.698 1.732 0.866 -0.516 C2 BO0 8 BO0 O1 O4 O 0 1 N N N 5.301 24.315 4.926 1.716 1.587 0.709 O1 BO0 9 BO0 C1 C6 C 0 1 N N R 5.407 23.762 3.603 0.659 1.900 -0.212 C1 BO0 10 BO0 C7 C7 C 0 1 N N N 4.550 24.481 2.640 -0.742 1.464 0.209 C7 BO0 11 BO0 H1 H1 H 0 1 N N N 0.937 23.591 5.165 0.395 -2.868 0.458 H1 BO0 12 BO0 H2 H2 H 0 1 N N N 2.834 24.930 4.853 0.299 -0.642 1.331 H2 BO0 13 BO0 H3 H3 H 0 1 N N N 2.747 23.444 2.191 -1.021 -0.007 -1.341 H3 BO0 14 BO0 H4 H4 H 0 1 N N N 2.705 25.647 1.121 -2.495 -1.499 0.050 H4 BO0 15 BO0 H5 H5 H 0 1 N N N 1.297 25.452 2.220 -2.376 -0.318 1.376 H5 BO0 16 BO0 H6 H6 H 0 1 N N N 2.359 27.516 2.478 -4.292 0.074 0.005 H6 BO0 17 BO0 H7 H7 H 0 1 N N N 2.993 21.940 4.239 1.210 -0.929 -1.565 H7 BO0 18 BO0 H8 H8 H 0 1 N N N 3.429 21.929 6.544 2.309 -2.321 0.026 H8 BO0 19 BO0 H9 H9 H 0 1 N N N 5.430 22.121 5.095 2.487 1.165 -1.242 H9 BO0 20 BO0 H10 H10 H 0 1 N N N 6.410 23.476 3.253 0.716 2.853 -0.738 H10 BO0 21 BO0 H11 H11 H 0 1 N N N 4.821 24.135 1.632 -1.479 2.131 -0.240 H11 BO0 22 BO0 H12 H12 H 0 1 N N N 4.775 25.554 2.732 -0.825 1.516 1.295 H12 BO0 23 # # 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 BO0 C6 C5 SING N N 1 BO0 C6 O6 SING N N 2 BO0 C7 C5 SING N N 3 BO0 C7 C1 SING N N 4 BO0 C5 C4 SING N N 5 BO0 C1 C2 SING N N 6 BO0 C1 O1 SING N N 7 BO0 C4 O4 SING N N 8 BO0 C4 C3 SING N N 9 BO0 C2 C3 SING N N 10 BO0 C2 O1 SING N N 11 BO0 C3 O3 SING N N 12 BO0 O4 H1 SING N N 13 BO0 C4 H2 SING N N 14 BO0 C5 H3 SING N N 15 BO0 C6 H4 SING N N 16 BO0 C6 H5 SING N N 17 BO0 O6 H6 SING N N 18 BO0 C3 H7 SING N N 19 BO0 O3 H8 SING N N 20 BO0 C2 H9 SING N N 21 BO0 C1 H10 SING N N 22 BO0 C7 H11 SING N N 23 BO0 C7 H12 SING N N 24 # # 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 BO0 InChI InChI 1.03 "InChI=1S/C7H12O4/c8-2-3-1-4-7(11-4)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6+,7-/m1/s1" BO0 InChIKey InChI 1.03 CQDNTUVVKVNNOI-BNWJMWRWSA-N BO0 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1C[C@H]2O[C@H]2[C@@H](O)[C@@H]1O" BO0 SMILES CACTVS 3.385 "OC[CH]1C[CH]2O[CH]2[CH](O)[CH]1O" BO0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H]([C@@H]([C@H]2[C@@H]1O2)O)O)CO" BO0 SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C2C1O2)O)O)CO" # _pdbx_chem_comp_identifier.comp_id BO0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BO0 "Create component" 2018-03-06 EBI BO0 "Initial release" 2019-09-18 RCSB ##