data_4FU # _chem_comp.id 4FU _chem_comp.name "(1R,2S)-cyclohexane-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-04 _chem_comp.pdbx_modified_date 2023-11-03 _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 172.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4FU _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 2N4N _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 4FU C7 C7 C 0 1 N N N Y Y Y 13.503 -7.127 -7.019 0.635 1.296 -0.225 C7 4FU 1 4FU O7 O7 O 0 1 N N N Y Y Y 13.887 -6.289 -6.203 -0.035 1.180 -1.223 O7 4FU 2 4FU C8 C8 C 0 1 N N R Y N N 12.009 -7.403 -7.192 0.490 0.304 0.900 C8 4FU 3 4FU C9 C9 C 0 1 N N N N N N 11.587 -7.112 -8.625 1.831 -0.390 1.145 C9 4FU 4 4FU C11 C11 C 0 1 N N N N N N 10.095 -7.359 -8.781 2.267 -1.121 -0.126 C11 4FU 5 4FU C12 C12 C 0 1 N N N N N N 9.320 -6.482 -7.811 1.213 -2.165 -0.501 C12 4FU 6 4FU C13 C13 C 0 1 N N N N N N 9.740 -6.810 -6.387 -0.128 -1.471 -0.746 C13 4FU 7 4FU C14 C14 C 0 1 N N S Y N N 11.227 -6.543 -6.212 -0.564 -0.740 0.526 C14 4FU 8 4FU C C15 C 0 1 N N N Y Y Y 11.513 -5.057 -6.440 -1.885 -0.057 0.285 C15 4FU 9 4FU O OAB O 0 1 N N N Y Y Y 11.678 -4.617 -7.576 -1.975 1.143 0.400 OAB 4FU 10 4FU O1 O1 O 0 1 N Y N Y Y Y 14.191 -7.645 -7.588 1.513 2.306 -0.120 O1 4FU 11 4FU H8 H8 H 0 1 N N N Y N N 11.815 -8.463 -6.971 0.179 0.825 1.806 H8 4FU 12 4FU H9 H9 H 0 1 N N N N N N 12.140 -7.771 -9.310 2.582 0.354 1.412 H9 4FU 13 4FU HAI HAI H 0 1 N N N N N N 11.811 -6.062 -8.866 1.726 -1.107 1.959 HAI 4FU 14 4FU H112 H112 H 0 0 N N N N N N 9.792 -7.120 -9.811 2.372 -0.403 -0.940 H112 4FU 15 4FU H111 H111 H 0 0 N N N N N N 9.877 -8.416 -8.571 3.222 -1.615 0.048 H111 4FU 16 4FU HAG HAG H 0 1 N N N N N N 9.534 -5.424 -8.022 1.523 -2.686 -1.406 HAG 4FU 17 4FU H12 H12 H 0 1 N N N N N N 8.242 -6.669 -7.928 1.108 -2.883 0.313 H12 4FU 18 4FU HAL HAL H 0 1 N N N N N N 9.172 -6.182 -5.685 -0.023 -0.754 -1.559 HAL 4FU 19 4FU HAK HAK H 0 1 N N N N N N 9.533 -7.870 -6.181 -0.879 -2.215 -1.012 HAK 4FU 20 4FU H14 H14 H 0 1 N N N Y N N 11.521 -6.810 -5.186 -0.669 -1.458 1.340 H14 4FU 21 4FU OXT O2 O 0 1 N Y N Y Y Y 11.568 -4.418 -5.632 -2.962 -0.780 -0.058 O2 4FU 22 4FU H1 H1 H 0 1 N Y N Y Y Y 15.068 -7.360 -7.362 1.574 2.915 -0.868 H1 4FU 23 4FU HXT H2 H 0 1 N Y N Y Y Y 11.750 -3.537 -5.936 -3.788 -0.298 -0.203 H2 4FU 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 4FU C11 C9 SING N N 1 4FU C11 C12 SING N N 2 4FU C9 C8 SING N N 3 4FU C12 C13 SING N N 4 4FU O C DOUB N N 5 4FU C8 C7 SING N N 6 4FU C8 C14 SING N N 7 4FU C7 O7 DOUB N N 8 4FU C C14 SING N N 9 4FU C13 C14 SING N N 10 4FU C7 O1 SING N N 11 4FU C8 H8 SING N N 12 4FU C9 H9 SING N N 13 4FU C9 HAI SING N N 14 4FU C11 H112 SING N N 15 4FU C11 H111 SING N N 16 4FU C12 HAG SING N N 17 4FU C12 H12 SING N N 18 4FU C13 HAL SING N N 19 4FU C13 HAK SING N N 20 4FU C14 H14 SING N N 21 4FU C OXT SING N N 22 4FU O1 H1 SING N N 23 4FU OXT HXT 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 4FU SMILES ACDLabs 12.01 "C(=O)(O)C1C(CCCC1)C(O)=O" 4FU InChI InChI 1.03 "InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+" 4FU InChIKey InChI 1.03 QSAWQNUELGIYBC-OLQVQODUSA-N 4FU SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCCC[C@@H]1C(O)=O" 4FU SMILES CACTVS 3.385 "OC(=O)[CH]1CCCC[CH]1C(O)=O" 4FU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O" 4FU SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(C(C1)C(=O)O)C(=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 4FU "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S)-cyclohexane-1,2-dicarboxylic acid" 4FU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,2S)-cyclohexane-1,2-dicarboxylic 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 4FU "Create component" 2015-08-04 RCSB 4FU "Initial release" 2015-10-28 RCSB 4FU "Modify backbone" 2023-11-03 PDBE #