data_CVU # _chem_comp.id CVU _chem_comp.name "L-Fuculose open form" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 6-deoxy-L-tagatose _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-16 _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 164.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVU _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 4C22 _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 CVU C1 C1 C 0 1 N N N -46.026 28.274 45.250 -2.187 -0.880 0.530 C1 CVU 1 CVU O1 O1 O 0 1 N N N -46.147 29.527 44.567 -3.526 -0.964 0.038 O1 CVU 2 CVU C2 C2 C 0 1 N N N -44.554 27.936 45.446 -1.533 0.369 -0.003 C2 CVU 3 CVU O2 O2 O 0 1 N N N -43.689 28.808 45.474 -2.151 1.111 -0.729 O2 CVU 4 CVU C3 C3 C 0 1 N N R -44.232 26.454 45.659 -0.110 0.693 0.371 C3 CVU 5 CVU O3 O3 O 0 1 N N N -44.859 26.051 46.898 0.133 2.085 0.158 O3 CVU 6 CVU C4 C4 C 0 1 N N R -42.686 26.228 45.701 0.845 -0.130 -0.497 C4 CVU 7 CVU O4 O4 O 0 1 N N N -42.034 26.923 44.629 0.601 -1.522 -0.284 O4 CVU 8 CVU C5 C5 C 0 1 N N S -42.314 24.740 45.627 2.290 0.199 -0.118 C5 CVU 9 CVU O5 O5 O 0 1 N N N -42.346 24.288 44.268 2.473 -0.007 1.285 O5 CVU 10 CVU C6 C6 C 0 1 N N N -40.909 24.582 46.174 3.241 -0.712 -0.896 C6 CVU 11 CVU H1 H1 H 0 1 N N N -46.519 28.343 46.231 -2.201 -0.846 1.619 H1 CVU 12 CVU HC1 HC1 H 0 1 N N N -46.506 27.484 44.653 -1.623 -1.753 0.201 HC1 CVU 13 CVU HO1 HO1 H 0 1 N N N -45.297 29.950 44.528 -4.008 -1.746 0.341 HO1 CVU 14 CVU H3 H3 H 0 1 N N N -44.647 25.875 44.821 0.054 0.452 1.421 H3 CVU 15 CVU HO3 HO3 H 0 1 N N N -44.678 25.133 47.061 0.006 2.372 -0.757 HO3 CVU 16 CVU H4 H4 H 0 1 N N N -42.320 26.620 46.661 0.681 0.112 -1.547 H4 CVU 17 CVU HO4 HO4 H 0 1 N N N -42.385 27.803 44.562 0.729 -1.808 0.631 HO4 CVU 18 CVU H5 H5 H 0 1 N N N -43.015 24.160 46.245 2.502 1.240 -0.363 H5 CVU 19 CVU HO5 HO5 H 0 1 N N N -42.114 23.367 44.235 2.301 -0.913 1.575 HO5 CVU 20 CVU H61 H61 H 0 1 N N N -40.616 23.523 46.133 3.102 -0.555 -1.965 H61 CVU 21 CVU H62 H62 H 0 1 N N N -40.211 25.179 45.569 4.271 -0.478 -0.626 H62 CVU 22 CVU H63 H63 H 0 1 N N N -40.881 24.930 47.217 3.029 -1.753 -0.650 H63 CVU 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 CVU C1 O1 SING N N 1 CVU C1 C2 SING N N 2 CVU C2 O2 DOUB N N 3 CVU C2 C3 SING N N 4 CVU C3 O3 SING N N 5 CVU C3 C4 SING N N 6 CVU C4 O4 SING N N 7 CVU C4 C5 SING N N 8 CVU C5 O5 SING N N 9 CVU C5 C6 SING N N 10 CVU C1 H1 SING N N 11 CVU C1 HC1 SING N N 12 CVU O1 HO1 SING N N 13 CVU C3 H3 SING N N 14 CVU O3 HO3 SING N N 15 CVU C4 H4 SING N N 16 CVU O4 HO4 SING N N 17 CVU C5 H5 SING N N 18 CVU O5 HO5 SING N N 19 CVU C6 H61 SING N N 20 CVU C6 H62 SING N N 21 CVU C6 H63 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 CVU SMILES ACDLabs 12.01 "O=C(C(O)C(O)C(O)C)CO" CVU InChI InChI 1.03 "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1" CVU InChIKey InChI 1.03 QZNPNKJXABGCRC-LFRDXLMFSA-N CVU SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO" CVU SMILES CACTVS 3.385 "C[CH](O)[CH](O)[CH](O)C(=O)CO" CVU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]([C@H]([C@H](C(=O)CO)O)O)O" CVU SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C(C(=O)CO)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 CVU "SYSTEMATIC NAME" ACDLabs 12.01 6-deoxy-L-tagatose CVU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R,4R,5S)-1,3,4,5-tetrakis(oxidanyl)hexan-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVU "Create component" 2013-08-16 EBI CVU "Initial release" 2013-12-11 RCSB CVU "Other modification" 2014-07-22 EBI CVU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CVU _pdbx_chem_comp_synonyms.name 6-deoxy-L-tagatose _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##