data_F7C # _chem_comp.id F7C _chem_comp.name "(2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-06 _chem_comp.pdbx_modified_date 2020-07-10 _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 148.071 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7C _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 7BSR _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 F7C O01 O1 O 0 1 N N N 28.099 -4.922 25.425 -2.874 -0.035 0.494 O01 F7C 1 F7C C02 C1 C 0 1 N N N 29.178 -4.294 25.381 -1.711 0.228 -0.129 C02 F7C 2 F7C O03 O2 O 0 1 N N N 29.107 -3.050 25.308 -1.604 1.219 -0.821 O03 F7C 3 F7C C04 C2 C 0 1 N N N 30.523 -5.000 25.374 -0.553 -0.697 0.032 C04 F7C 4 F7C C05 C3 C 0 1 N N S 31.149 -5.505 26.656 0.749 -0.403 -0.666 C05 F7C 5 F7C O06 O3 O 0 1 N N N 30.819 -4.685 27.759 1.522 -1.602 -0.757 O06 F7C 6 F7C C07 C4 C 0 1 N N N 32.638 -5.489 26.402 1.516 0.631 0.118 C07 F7C 7 F7C O08 O4 O 0 1 N N N 33.115 -6.168 25.450 2.571 0.340 0.630 O08 F7C 8 F7C O09 O5 O 0 1 N N N 33.407 -4.790 27.113 1.027 1.874 0.246 O09 F7C 9 F7C O10 O6 O 0 1 N N N 31.122 -5.160 24.323 -0.660 -1.684 0.721 O10 F7C 10 F7C H1 H1 H 0 1 N N N 27.374 -4.309 25.393 -3.596 0.595 0.360 H1 F7C 11 F7C H051 H2 H 0 0 N N N 30.823 -6.541 26.833 0.548 -0.024 -1.668 H051 F7C 12 F7C H061 H3 H 0 0 N N N 31.227 -5.030 28.544 1.740 -1.995 0.099 H061 F7C 13 F7C H2 H4 H 0 1 N N N 34.300 -4.885 26.803 1.555 2.503 0.758 H2 F7C 14 # # 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 F7C O10 C04 DOUB N N 1 F7C O03 C02 DOUB N N 2 F7C C04 C02 SING N N 3 F7C C04 C05 SING N N 4 F7C C02 O01 SING N N 5 F7C O08 C07 DOUB N N 6 F7C C07 C05 SING N N 7 F7C C07 O09 SING N N 8 F7C C05 O06 SING N N 9 F7C O01 H1 SING N N 10 F7C C05 H051 SING N N 11 F7C O06 H061 SING N N 12 F7C O09 H2 SING N N 13 # # 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 F7C InChI InChI 1.03 "InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1" F7C InChIKey InChI 1.03 RMHHUKGVZFVHED-SFOWXEAESA-N F7C SMILES_CANONICAL CACTVS 3.385 "O[C@H](C(O)=O)C(=O)C(O)=O" F7C SMILES CACTVS 3.385 "O[CH](C(O)=O)C(=O)C(O)=O" F7C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[C@H](C(=O)C(=O)O)(C(=O)O)O" F7C SMILES "OpenEye OEToolkits" 2.0.7 "C(C(=O)C(=O)O)(C(=O)O)O" # _pdbx_chem_comp_identifier.comp_id F7C _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic 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 F7C "Create component" 2020-04-06 PDBJ F7C "Initial release" 2020-07-15 RCSB ##