data_2UF # _chem_comp.id 2UF _chem_comp.name L-gulonate _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-07 _chem_comp.pdbx_modified_date 2014-09-05 _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 196.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2UF _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 4PBQ _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 2UF O6A O1 O 0 1 N N N 11.046 4.417 29.325 -3.746 -0.392 -0.759 O6A 2UF 1 2UF C6 C1 C 0 1 N N N 10.587 3.267 29.354 -2.906 0.163 -0.091 C6 2UF 2 2UF O6B O2 O 0 1 N N N 9.699 2.863 30.120 -3.089 1.434 0.298 O6B 2UF 3 2UF C5 C2 C 0 1 N N S 11.219 2.245 28.386 -1.655 -0.575 0.310 C5 2UF 4 2UF O5 O3 O 0 1 N N N 11.103 0.959 28.955 -1.747 -1.936 -0.115 O5 2UF 5 2UF C4 C3 C 0 1 N N S 10.509 2.274 27.014 -0.441 0.084 -0.348 C4 2UF 6 2UF O4 O4 O 0 1 N N N 10.732 3.543 26.378 -0.349 1.445 0.078 O4 2UF 7 2UF C3 C4 C 0 1 N N R 11.028 1.118 26.132 0.830 -0.665 0.060 C3 2UF 8 2UF O3 O5 O 0 1 N N N 12.495 1.066 26.074 0.914 -0.720 1.485 O3 2UF 9 2UF C2 C5 C 0 1 N N S 10.487 1.221 24.696 2.053 0.066 -0.496 C2 2UF 10 2UF O2 O6 O 0 1 N N N 10.744 -0.046 24.122 2.031 1.428 -0.064 O2 2UF 11 2UF C1 C6 C 0 1 N N N 8.943 1.442 24.669 3.327 -0.610 0.014 C1 2UF 12 2UF O1 O7 O 0 1 N N N 8.519 1.359 23.299 4.467 -0.002 -0.596 O1 2UF 13 2UF H1 H1 H 0 1 N N N 9.421 3.574 30.686 -3.909 1.864 0.020 H1 2UF 14 2UF H2 H2 H 0 1 N N N 12.277 2.507 28.240 -1.544 -0.540 1.394 H2 2UF 15 2UF H3 H3 H 0 1 N N N 11.540 0.945 29.798 -1.847 -2.043 -1.071 H3 2UF 16 2UF H4 H4 H 0 1 N N N 9.432 2.126 27.179 -0.552 0.049 -1.432 H4 2UF 17 2UF H5 H5 H 0 1 N N N 10.406 4.239 26.936 -0.248 1.552 1.034 H5 2UF 18 2UF H6 H6 H 0 1 N N N 10.659 0.176 26.564 0.799 -1.678 -0.342 H6 2UF 19 2UF H7 H7 H 0 1 N N N 12.845 1.002 26.955 0.945 0.148 1.911 H7 2UF 20 2UF H8 H8 H 0 1 N N N 10.993 2.033 24.154 2.034 0.031 -1.585 H8 2UF 21 2UF H9 H9 H 0 1 N N N 11.680 -0.211 24.124 2.046 1.536 0.897 H9 2UF 22 2UF H10 H10 H 0 1 N N N 8.698 2.433 25.079 3.390 -0.497 1.096 H10 2UF 23 2UF H11 H11 H 0 1 N N N 8.442 0.665 25.265 3.302 -1.670 -0.239 H11 2UF 24 2UF H12 H12 H 0 1 N N N 7.579 1.490 23.249 5.312 -0.382 -0.318 H12 2UF 25 # 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 2UF O1 C1 SING N N 1 2UF O2 C2 SING N N 2 2UF C1 C2 SING N N 3 2UF C2 C3 SING N N 4 2UF O3 C3 SING N N 5 2UF C3 C4 SING N N 6 2UF O4 C4 SING N N 7 2UF C4 C5 SING N N 8 2UF C5 O5 SING N N 9 2UF C5 C6 SING N N 10 2UF O6A C6 DOUB N N 11 2UF C6 O6B SING N N 12 2UF O6B H1 SING N N 13 2UF C5 H2 SING N N 14 2UF O5 H3 SING N N 15 2UF C4 H4 SING N N 16 2UF O4 H5 SING N N 17 2UF C3 H6 SING N N 18 2UF O3 H7 SING N N 19 2UF C2 H8 SING N N 20 2UF O2 H9 SING N N 21 2UF C1 H10 SING N N 22 2UF C1 H11 SING N N 23 2UF O1 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 2UF SMILES ACDLabs 12.01 "O=C(O)C(O)C(O)C(O)C(O)CO" 2UF InChI InChI 1.03 "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1" 2UF InChIKey InChI 1.03 RGHNJXZEOKUKBD-QTBDOELSSA-N 2UF SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" 2UF SMILES CACTVS 3.385 "OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O" 2UF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O" 2UF SMILES "OpenEye OEToolkits" 1.9.2 "C(C(C(C(C(C(=O)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 2UF "SYSTEMATIC NAME" ACDLabs 12.01 "L-gulonic acid" 2UF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3S,4R,5S)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2UF "Create component" 2014-05-07 RCSB 2UF "Initial release" 2014-05-14 RCSB 2UF "Modify descriptor" 2014-09-05 RCSB #