data_3BU # _chem_comp.id 3BU _chem_comp.name L-allose _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-23 _chem_comp.pdbx_modified_date 2020-06-24 _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 180.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3BU _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 3WW4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 3BU C6 C6 C 0 1 N N N -2.258 25.798 -5.110 -3.012 -0.616 -0.244 C6 3BU 1 3BU O6 O6 O 0 1 N N N -2.872 26.859 -5.821 -4.189 -0.201 0.452 O6 3BU 2 3BU C5 C5 C 0 1 N N S -1.992 24.632 -6.050 -1.806 0.163 0.284 C5 3BU 3 3BU O5 O5 O 0 1 N N N -0.989 24.985 -6.989 -1.961 1.549 -0.028 O5 3BU 4 3BU C4 C4 C 0 1 N N S -3.261 24.274 -6.801 -0.529 -0.367 -0.371 C4 3BU 5 3BU O4 O4 O 0 1 N N N -4.401 24.691 -6.063 -0.374 -1.753 -0.058 O4 3BU 6 3BU C3 C3 C 0 1 N N S -3.330 22.776 -7.062 0.677 0.413 0.157 C3 3BU 7 3BU O3 O3 O 0 1 N N N -2.096 22.323 -7.607 0.522 1.798 -0.155 O3 3BU 8 3BU C2 C2 C 0 1 N N S -4.450 22.533 -8.055 1.954 -0.118 -0.498 C2 3BU 9 3BU O2 O2 O 0 1 N N N -4.352 23.497 -9.093 2.109 -1.504 -0.185 O2 3BU 10 3BU C1 C1 C 0 1 N N N -5.792 22.674 -7.355 3.141 0.650 0.022 C1 3BU 11 3BU O1 O1 O 0 1 N Y N -6.835 22.456 -7.972 4.029 0.071 0.601 O1 3BU 12 3BU H61 H1 H 0 1 N N N -2.924 25.468 -4.299 -2.853 -1.683 -0.085 H1 3BU 13 3BU H62 H2 H 0 1 N N N -1.306 26.147 -4.683 -3.132 -0.422 -1.309 H2 3BU 14 3BU HO6 H3 H 0 1 N Y N -3.036 27.584 -5.230 -4.994 -0.655 0.168 H3 3BU 15 3BU H5 H4 H 0 1 N N N -1.671 23.763 -5.457 -1.738 0.040 1.365 H4 3BU 16 3BU HO5 H5 H 0 1 N Y N -0.189 25.211 -6.529 -2.028 1.734 -0.975 H5 3BU 17 3BU H4 H6 H 0 1 N N N -3.243 24.791 -7.772 -0.597 -0.244 -1.452 H6 3BU 18 3BU HO4 H7 H 0 1 N Y N -4.351 25.626 -5.904 -0.307 -1.938 0.889 H7 3BU 19 3BU H3 H8 H 0 1 N N N -3.556 22.253 -6.121 0.744 0.289 1.238 H8 3BU 20 3BU HO3 H9 H 0 1 N Y N -1.398 22.477 -6.982 0.455 1.983 -1.102 H9 3BU 21 3BU H2 H10 H 0 1 N N N -4.359 21.515 -8.462 1.886 0.005 -1.579 H10 3BU 22 3BU HO2 H11 H 0 1 N Y N -5.223 23.754 -9.370 2.176 -1.688 0.762 H11 3BU 23 3BU H1 H12 H 0 1 N N N -5.831 22.966 -6.316 3.199 1.719 -0.122 H12 3BU 24 # # 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 3BU O2 C2 SING N N 1 3BU C2 C1 SING N N 2 3BU C2 C3 SING N N 3 3BU O1 C1 DOUB N N 4 3BU O3 C3 SING N N 5 3BU C3 C4 SING N N 6 3BU O5 C5 SING N N 7 3BU C4 O4 SING N N 8 3BU C4 C5 SING N N 9 3BU C5 C6 SING N N 10 3BU O6 C6 SING N N 11 3BU C6 H61 SING N N 12 3BU C6 H62 SING N N 13 3BU O6 HO6 SING N N 14 3BU C5 H5 SING N N 15 3BU O5 HO5 SING N N 16 3BU C4 H4 SING N N 17 3BU O4 HO4 SING N N 18 3BU C3 H3 SING N N 19 3BU O3 HO3 SING N N 20 3BU C2 H2 SING N N 21 3BU O2 HO2 SING N N 22 3BU C1 H1 SING N N 23 # # 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 3BU SMILES ACDLabs 12.01 "O=CC(O)C(O)C(O)C(O)CO" 3BU InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1" 3BU InChIKey InChI 1.03 GZCGUPFRVQAUEE-MOJAZDJTSA-N 3BU SMILES_CANONICAL CACTVS 3.370 "OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O" 3BU SMILES CACTVS 3.370 "OC[CH](O)[CH](O)[CH](O)[CH](O)C=O" 3BU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O" 3BU SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(C(C(C=O)O)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 3BU "SYSTEMATIC NAME" ACDLabs 12.01 L-allose 3BU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5S)-2,3,4,5,6-pentakis(oxidanyl)hexanal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3BU "Create component" 2014-07-23 PDBJ 3BU "Modify atom id" 2014-07-23 PDBJ 3BU "Initial release" 2015-04-29 RCSB 3BU "Modify atom id" 2020-06-24 RCSB ##