data_FW2 # _chem_comp.id FW2 _chem_comp.name L-2-keto-3deoxy-gluconate _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-01 _chem_comp.pdbx_modified_date 2019-08-09 _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 178.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FW2 _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 6H7S _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 FW2 C1 C1 C 0 1 N N N -40.586 12.453 -14.781 3.016 -0.358 -0.087 C1 FW2 1 FW2 C2 C2 C 0 1 N N N -41.379 12.751 -13.510 1.686 0.272 0.153 C2 FW2 2 FW2 C3 C3 C 0 1 N N N -40.779 13.692 -12.468 0.426 -0.453 -0.244 C3 FW2 3 FW2 C4 C4 C 0 1 N N R -41.452 15.057 -12.552 -0.789 0.406 0.109 C4 FW2 4 FW2 C5 C5 C 0 1 N N S -41.079 15.701 -13.883 -2.070 -0.381 -0.178 C5 FW2 5 FW2 C6 C6 C 0 1 N N N -41.286 17.212 -13.854 -3.286 0.478 0.175 C6 FW2 6 FW2 O1 O1 O 0 1 N N N -39.591 13.162 -15.080 4.141 0.290 0.267 O1 FW2 7 FW2 O2 O2 O 0 1 N N N -40.912 11.502 -15.537 3.084 -1.456 -0.597 O2 FW2 8 FW2 O4 O3 O 0 1 N N N -41.036 15.843 -11.475 -0.775 1.598 -0.678 O4 FW2 9 FW2 O5 O4 O 0 1 N N N -41.860 15.126 -14.894 -2.084 -1.573 0.610 O5 FW2 10 FW2 O6 O5 O 0 1 N N N -41.059 17.746 -15.130 -4.481 -0.209 -0.201 O6 FW2 11 FW2 H7 H3 H 0 1 N N N -40.934 13.270 -11.464 0.438 -0.642 -1.317 H7 FW2 12 FW2 H8 H4 H 0 1 N N N -39.701 13.805 -12.656 0.369 -1.401 0.291 H8 FW2 13 FW2 H1 H5 H 0 1 N N N -42.542 14.914 -12.524 -0.754 0.668 1.167 H1 FW2 14 FW2 H H6 H 0 1 N N N -40.014 15.503 -14.074 -2.106 -0.643 -1.235 H FW2 15 FW2 H4 H7 H 0 1 N N N -40.583 17.663 -13.139 -3.298 0.667 1.249 H4 FW2 16 FW2 H3 H8 H 0 1 N N N -42.318 17.434 -13.543 -3.229 1.426 -0.360 H3 FW2 17 FW2 H11 H9 H 0 1 N N N -39.210 12.847 -15.891 4.980 -0.158 0.092 H11 FW2 18 FW2 H6 H10 H 0 1 N N N -41.280 15.420 -10.660 -0.805 1.439 -1.632 H6 FW2 19 FW2 H5 H11 H 0 1 N N N -41.724 14.186 -14.904 -2.054 -1.414 1.563 H5 FW2 20 FW2 H2 H12 H 0 1 N N N -41.189 18.687 -15.108 -5.293 0.278 -0.006 H2 FW2 21 FW2 O3 O6 O 0 1 N Y N -42.471 12.100 -13.475 1.619 1.363 0.665 O3 FW2 22 # # 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 FW2 O2 C1 DOUB N N 1 FW2 O6 C6 SING N N 2 FW2 O1 C1 SING N N 3 FW2 O5 C5 SING N N 4 FW2 C1 C2 SING N N 5 FW2 C5 C6 SING N N 6 FW2 C5 C4 SING N N 7 FW2 C2 C3 SING N N 8 FW2 C4 C3 SING N N 9 FW2 C4 O4 SING N N 10 FW2 C3 H7 SING N N 11 FW2 C3 H8 SING N N 12 FW2 C4 H1 SING N N 13 FW2 C5 H SING N N 14 FW2 C6 H4 SING N N 15 FW2 C6 H3 SING N N 16 FW2 O1 H11 SING N N 17 FW2 O4 H6 SING N N 18 FW2 O5 H5 SING N N 19 FW2 O6 H2 SING N N 20 FW2 C2 O3 DOUB N N 21 # # 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 FW2 InChI InChI 1.03 "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m1/s1" FW2 InChIKey InChI 1.03 WPAMZTWLKIDIOP-WUJLRWPWSA-N FW2 SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)[C@H](O)CC(=O)C(O)=O" FW2 SMILES CACTVS 3.385 "OC[CH](O)[CH](O)CC(=O)C(O)=O" FW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@H]([C@H](CO)O)O)C(=O)C(=O)O" FW2 SMILES "OpenEye OEToolkits" 2.0.6 "C(C(C(CO)O)O)C(=O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id FW2 _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 "(4~{R},5~{S})-4,5,6-tris(oxidanyl)-2-oxidanylidene-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 FW2 "Create component" 2018-08-01 EBI FW2 "Other modification" 2018-08-02 EBI FW2 "Initial release" 2019-08-14 RCSB ##