data_VAU # _chem_comp.id VAU _chem_comp.name "(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-30 _chem_comp.pdbx_modified_date 2018-08-21 _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 206.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VAU _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 4UIO _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 VAU CAJ C1 C 0 1 N N N 7.240 -20.013 -18.097 -1.914 2.283 0.645 CAJ VAU 1 VAU CAR C2 C 0 1 N N R 8.627 -20.378 -17.646 -1.142 1.112 0.034 CAR VAU 2 VAU OAG O1 O 0 1 N N N 9.516 -19.395 -17.948 -1.220 1.183 -1.392 OAG VAU 3 VAU CAL C3 C 0 1 N N N 8.661 -20.289 -16.147 0.323 1.186 0.468 CAL VAU 4 VAU CAQ C4 C 0 1 N N R 9.617 -21.111 -15.385 1.096 0.015 -0.144 CAQ VAU 5 VAU CAN C5 C 0 1 N N N 9.273 -21.327 -13.953 2.539 0.087 0.284 CAN VAU 6 VAU OAC O2 O 0 1 N N N 9.807 -20.532 -13.199 3.492 -0.479 -0.473 OAC VAU 7 VAU OAB O3 O 0 1 N N N 8.631 -22.301 -13.693 2.838 0.655 1.308 OAB VAU 8 VAU OAF O4 O 0 1 N N N 10.741 -20.271 -15.404 1.017 0.086 -1.569 OAF VAU 9 VAU CAK C6 C 0 1 N N N 9.875 -22.492 -16.108 0.487 -1.304 0.336 CAK VAU 10 VAU CAO C7 C 0 1 N N R 10.191 -22.329 -17.646 -0.978 -1.377 -0.099 CAO VAU 11 VAU OAD O5 O 0 1 N N N 10.414 -23.613 -18.298 -1.547 -2.609 0.349 OAD VAU 12 VAU CAP C8 C 0 1 N N S 8.978 -21.712 -18.266 -1.751 -0.207 0.513 CAP VAU 13 VAU OAE O6 O 0 1 N N N 9.183 -21.579 -19.617 -3.119 -0.275 0.108 OAE VAU 14 VAU H1 H1 H 0 1 N N N 6.955 -19.044 -17.661 -1.481 3.223 0.304 H1 VAU 15 VAU H2 H2 H 0 1 N N N 7.218 -19.942 -19.194 -2.958 2.230 0.336 H2 VAU 16 VAU H3 H3 H 0 1 N N N 9.245 -18.584 -17.533 -2.122 1.142 -1.738 H3 VAU 17 VAU H4 H4 H 0 1 N N N 8.873 -19.239 -15.895 0.757 2.125 0.126 H4 VAU 18 VAU H5 H5 H 0 1 N N N 7.656 -20.556 -15.789 0.383 1.132 1.555 H5 VAU 19 VAU H6 H6 H 0 1 N N N 9.645 -20.790 -12.299 4.404 -0.407 -0.158 H6 VAU 20 VAU H7 H7 H 0 1 N N N 11.455 -20.686 -14.935 1.486 -0.627 -2.025 H7 VAU 21 VAU H8 H8 H 0 1 N N N 8.978 -23.119 -15.998 1.037 -2.138 -0.101 H8 VAU 22 VAU H9 H9 H 0 1 N N N 10.730 -22.987 -15.624 0.547 -1.358 1.423 H9 VAU 23 VAU H10 H10 H 0 1 N N N 11.062 -21.669 -17.770 -1.038 -1.324 -1.186 H10 VAU 24 VAU H11 H11 H 0 1 N N N 11.181 -24.030 -17.923 -1.106 -3.396 -0.000 H11 VAU 25 VAU H12 H12 H 0 1 N N N 8.131 -22.391 -18.091 -1.691 -0.261 1.600 H12 VAU 26 VAU H13 H13 H 0 1 N N N 9.402 -22.425 -19.989 -3.570 -1.087 0.378 H13 VAU 27 VAU H14 H14 H 0 1 N N N 6.531 -20.786 -17.766 -1.855 2.229 1.732 H14 VAU 28 # 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 VAU OAE CAP SING N N 1 VAU OAD CAO SING N N 2 VAU CAP CAR SING N N 3 VAU CAP CAO SING N N 4 VAU CAJ CAR SING N N 5 VAU OAG CAR SING N N 6 VAU CAR CAL SING N N 7 VAU CAO CAK SING N N 8 VAU CAL CAQ SING N N 9 VAU CAK CAQ SING N N 10 VAU OAF CAQ SING N N 11 VAU CAQ CAN SING N N 12 VAU CAN OAB DOUB N N 13 VAU CAN OAC SING N N 14 VAU CAJ H1 SING N N 15 VAU CAJ H2 SING N N 16 VAU OAG H3 SING N N 17 VAU CAL H4 SING N N 18 VAU CAL H5 SING N N 19 VAU OAC H6 SING N N 20 VAU OAF H7 SING N N 21 VAU CAK H8 SING N N 22 VAU CAK H9 SING N N 23 VAU CAO H10 SING N N 24 VAU OAD H11 SING N N 25 VAU CAP H12 SING N N 26 VAU OAE H13 SING N N 27 VAU CAJ H14 SING N N 28 # 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 VAU InChI InChI 1.03 "InChI=1S/C8H14O6/c1-7(13)3-8(14,6(11)12)2-4(9)5(7)10/h4-5,9-10,13-14H,2-3H2,1H3,(H,11,12)/t4-,5+,7-,8-/m1/s1" VAU InChIKey InChI 1.03 AQOKFKYCBLFIKH-IXROVEORSA-N VAU SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(O)C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O" VAU SMILES CACTVS 3.385 "C[C]1(O)C[C](O)(C[CH](O)[CH]1O)C(O)=O" VAU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O)O" VAU SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(CC(C1O)O)(C(=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 VAU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic 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 VAU "Create component" 2015-03-30 EBI VAU "Initial release" 2015-07-15 RCSB VAU "Other modification" 2018-08-21 EBI #