data_E4T # _chem_comp.id E4T _chem_comp.name "5-methylcyclohexane-1,1,3,3-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-19 _chem_comp.pdbx_modified_date 2019-03-08 _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 162.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E4T _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 6FRZ _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.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 E4T CAA C1 C 0 1 N N N -41.162 1.105 11.945 0.001 3.114 0.014 CAA E4T 1 E4T CAG C2 C 0 1 N N N -39.502 0.150 10.346 -1.249 0.984 -0.364 CAG E4T 2 E4T CAH C3 C 0 1 N N N -41.176 -1.296 11.413 1.250 0.983 -0.364 CAH E4T 3 E4T CAI C4 C 0 1 N N N -40.959 0.066 10.836 0.001 1.605 0.264 CAI E4T 4 E4T CAJ C5 C 0 1 N N N -39.557 -2.238 9.843 -0.000 -1.147 -0.741 CAJ E4T 5 E4T CAK C6 C 0 1 N N N -39.270 -0.887 9.233 -1.249 -0.526 -0.113 CAK E4T 6 E4T CAL C7 C 0 1 N N N -40.991 -2.362 10.368 1.249 -0.526 -0.113 CAL E4T 7 E4T OAC O1 O 0 1 N N N -37.864 -0.859 8.909 -2.416 -1.106 -0.700 OAC E4T 8 E4T OAD O2 O 0 1 N N N -40.996 -3.628 11.090 2.416 -1.107 -0.700 OAD E4T 9 E4T OAE O3 O 0 1 N N N -40.014 -0.613 8.046 -1.250 -0.775 1.294 OAE E4T 10 E4T OAF O4 O 0 1 N N N -42.098 -2.428 9.429 1.249 -0.776 1.294 OAF E4T 11 E4T H1 H1 H 0 1 N N N -42.200 1.058 12.307 -0.889 3.557 0.461 H1 E4T 12 E4T H2 H2 H 0 1 N N N -40.474 0.893 12.777 0.891 3.556 0.461 H2 E4T 13 E4T H3 H3 H 0 1 N N N -40.958 2.110 11.548 0.001 3.304 -1.060 H3 E4T 14 E4T H4 H4 H 0 1 N N N -38.821 -0.056 11.185 -2.139 1.426 0.084 H4 E4T 15 E4T H5 H5 H 0 1 N N N -39.306 1.159 9.953 -1.249 1.174 -1.437 H5 E4T 16 E4T H6 H6 H 0 1 N N N -42.199 -1.358 11.813 1.250 1.173 -1.437 H6 E4T 17 E4T H7 H7 H 0 1 N N N -40.454 -1.461 12.226 2.140 1.425 0.084 H7 E4T 18 E4T H8 H8 H 0 1 N N N -41.653 0.255 10.003 0.000 1.414 1.338 H8 E4T 19 E4T H9 H9 H 0 1 N N N -39.396 -3.011 9.077 -0.001 -2.223 -0.563 H9 E4T 20 E4T H10 H10 H 0 1 N N N -38.862 -2.400 10.680 -0.000 -0.957 -1.814 H10 E4T 21 E4T H11 H11 H 0 1 N N N -37.355 -1.040 9.690 -2.483 -2.063 -0.579 H11 E4T 22 E4T H12 H12 H 0 1 N N N -40.286 -3.636 11.721 2.481 -2.064 -0.579 H12 E4T 23 E4T H13 H13 H 0 1 N N N -40.943 -0.628 8.244 -1.250 -1.713 1.527 H13 E4T 24 E4T H14 H14 H 0 1 N N N -42.915 -2.503 9.907 1.249 -1.714 1.527 H14 E4T 25 # # 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 E4T OAE CAK SING N N 1 E4T OAC CAK SING N N 2 E4T CAK CAJ SING N N 3 E4T CAK CAG SING N N 4 E4T OAF CAL SING N N 5 E4T CAJ CAL SING N N 6 E4T CAG CAI SING N N 7 E4T CAL OAD SING N N 8 E4T CAL CAH SING N N 9 E4T CAI CAH SING N N 10 E4T CAI CAA SING N N 11 E4T CAA H1 SING N N 12 E4T CAA H2 SING N N 13 E4T CAA H3 SING N N 14 E4T CAG H4 SING N N 15 E4T CAG H5 SING N N 16 E4T CAH H6 SING N N 17 E4T CAH H7 SING N N 18 E4T CAI H8 SING N N 19 E4T CAJ H9 SING N N 20 E4T CAJ H10 SING N N 21 E4T OAC H11 SING N N 22 E4T OAD H12 SING N N 23 E4T OAE H13 SING N N 24 E4T OAF H14 SING N N 25 # # 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 E4T InChI InChI 1.03 "InChI=1S/C7H14O4/c1-5-2-6(8,9)4-7(10,11)3-5/h5,8-11H,2-4H2,1H3" E4T InChIKey InChI 1.03 KRXGBFOGDIQPEG-UHFFFAOYSA-N E4T SMILES_CANONICAL CACTVS 3.385 "CC1CC(O)(O)CC(O)(O)C1" E4T SMILES CACTVS 3.385 "CC1CC(O)(O)CC(O)(O)C1" E4T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1CC(CC(C1)(O)O)(O)O" E4T SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(CC(C1)(O)O)(O)O" # _pdbx_chem_comp_identifier.comp_id E4T _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 "5-methylcyclohexane-1,1,3,3-tetrol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E4T "Create component" 2018-02-19 RCSB E4T "Initial release" 2019-03-13 RCSB ##