data_WPL # _chem_comp.id WPL _chem_comp.name "(1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-15 _chem_comp.pdbx_modified_date 2019-09-01 _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 190.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WPL _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 6H5D _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 WPL CAX C1 C 0 1 N N S -15.214 -1.277 -10.647 1.182 -1.240 -0.323 CAX WPL 1 WPL CAP C2 C 0 1 N N N -15.349 -1.201 -12.168 -0.265 -1.311 0.170 CAP WPL 2 WPL CBA C3 C 0 1 N N S -16.682 -0.705 -12.661 -1.003 -0.031 -0.228 CBA WPL 3 WPL CAU C4 C 0 1 N N N -16.701 -0.808 -14.165 -2.428 -0.102 0.257 CAU WPL 4 WPL OAF O1 O 0 1 N N N -16.485 0.261 -14.816 -2.710 -0.799 1.203 OAF WPL 5 WPL OAD O2 O 0 1 N N N -16.933 -1.950 -14.699 -3.384 0.610 -0.361 OAD WPL 6 WPL OAI O3 O 0 1 N N N -16.758 0.658 -12.245 -0.991 0.103 -1.651 OAI WPL 7 WPL CAO C5 C 0 1 N N N -17.811 -1.496 -11.994 -0.308 1.176 0.404 CAO WPL 8 WPL CAW C6 C 0 1 N N R -17.703 -1.515 -10.465 1.138 1.247 -0.089 CAW WPL 9 WPL OAG O4 O 0 1 N N N -18.728 -2.365 -9.908 1.788 2.375 0.502 OAG WPL 10 WPL CAY C7 C 0 1 N N R -16.352 -2.037 -9.990 1.877 -0.032 0.309 CAY WPL 11 WPL OAH O5 O 0 1 N N N -16.247 -1.915 -8.582 3.228 0.035 -0.151 OAH WPL 12 WPL CAJ C8 C 0 1 N N N -13.944 -2.035 -10.235 1.920 -2.519 0.075 CAJ WPL 13 WPL H1 H1 H 0 1 N N N -15.173 -0.257 -10.237 1.191 -1.137 -1.408 H1 WPL 14 WPL H2 H2 H 0 1 N N N -15.187 -2.209 -12.576 -0.760 -2.171 -0.280 H2 WPL 15 WPL H3 H3 H 0 1 N N N -14.570 -0.523 -12.547 -0.274 -1.413 1.255 H3 WPL 16 WPL H4 H4 H 0 1 N N N -16.917 -1.867 -15.645 -4.283 0.532 -0.013 H4 WPL 17 WPL H5 H5 H 0 1 N N N -16.694 1.225 -13.004 -1.442 0.894 -1.975 H5 WPL 18 WPL H6 H6 H 0 1 N N N -18.772 -1.039 -12.272 -0.834 2.088 0.120 H6 WPL 19 WPL H7 H7 H 0 1 N N N -17.778 -2.532 -12.361 -0.317 1.074 1.489 H7 WPL 20 WPL H8 H8 H 0 1 N N N -17.832 -0.488 -10.094 1.148 1.350 -1.174 H8 WPL 21 WPL H9 H9 H 0 1 N N N -18.654 -2.372 -8.961 1.372 3.223 0.291 H9 WPL 22 WPL H10 H10 H 0 1 N N N -16.272 -3.096 -10.277 1.867 -0.134 1.394 H10 WPL 23 WPL H11 H11 H 0 1 N N N -16.958 -2.390 -8.169 3.730 0.778 0.210 H11 WPL 24 WPL H12 H12 H 0 1 N N N -13.878 -2.071 -9.138 1.910 -2.622 1.160 H12 WPL 25 WPL H13 H13 H 0 1 N N N -13.983 -3.059 -10.634 1.425 -3.379 -0.375 H13 WPL 26 WPL H14 H14 H 0 1 N N N -13.061 -1.518 -10.639 2.950 -2.468 -0.276 H14 WPL 27 # # 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 WPL OAF CAU DOUB N N 1 WPL OAD CAU SING N N 2 WPL CAU CBA SING N N 3 WPL CBA OAI SING N N 4 WPL CBA CAP SING N N 5 WPL CBA CAO SING N N 6 WPL CAP CAX SING N N 7 WPL CAO CAW SING N N 8 WPL CAX CAJ SING N N 9 WPL CAX CAY SING N N 10 WPL CAW CAY SING N N 11 WPL CAW OAG SING N N 12 WPL CAY OAH SING N N 13 WPL CAX H1 SING N N 14 WPL CAP H2 SING N N 15 WPL CAP H3 SING N N 16 WPL OAD H4 SING N N 17 WPL OAI H5 SING N N 18 WPL CAO H6 SING N N 19 WPL CAO H7 SING N N 20 WPL CAW H8 SING N N 21 WPL OAG H9 SING N N 22 WPL CAY H10 SING N N 23 WPL OAH H11 SING N N 24 WPL CAJ H12 SING N N 25 WPL CAJ H13 SING N N 26 WPL CAJ H14 SING N N 27 # # 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 WPL InChI InChI 1.03 "InChI=1S/C8H14O5/c1-4-2-8(13,7(11)12)3-5(9)6(4)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,8-/m0/s1" WPL InChIKey InChI 1.03 NMVUNDOHFYILSF-FJDLHZNMSA-N WPL SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O" WPL SMILES CACTVS 3.385 "C[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O" WPL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O" WPL SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(CC(C1O)O)(C(=O)O)O" # _pdbx_chem_comp_identifier.comp_id WPL _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 "(1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(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 WPL "Create component" 2014-01-15 EBI WPL "Modify component atom id" 2014-01-29 EBI WPL "Initial release" 2014-11-05 RCSB WPL "Other modification" 2018-08-21 EBI WPL "Modify name" 2019-09-01 EBI ##