data_4TE # _chem_comp.id 4TE _chem_comp.name "(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _chem_comp.pdbx_modified_date 2016-04-22 _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 200.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TE _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 4ZX2 _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 4TE C01 C1 C 0 1 N N S 4.086 -0.334 -9.945 -0.174 0.751 -0.325 C01 4TE 1 4TE C02 C2 C 0 1 N N R 5.318 0.436 -10.260 -1.283 0.692 0.768 C02 4TE 2 4TE C03 C3 C 0 1 N N S 6.170 0.686 -9.113 -2.588 0.301 0.011 C03 4TE 3 4TE C04 C4 C 0 1 N N N 6.758 -0.789 -8.888 -2.356 -1.194 -0.323 C04 4TE 4 4TE C05 C5 C 0 1 N N S 6.076 -1.430 -10.107 -0.948 -1.469 0.286 C05 4TE 5 4TE C06 C6 C 0 1 N N R 4.639 -1.695 -9.816 0.058 -0.745 -0.659 C06 4TE 6 4TE C07 C7 C 0 1 N N N 4.021 -2.703 -10.783 1.474 -1.150 -0.342 C07 4TE 7 4TE O08 O1 O 0 1 N N N 2.879 -3.169 -10.538 2.422 -1.074 -1.290 O08 4TE 8 4TE O09 O2 O 0 1 N N N 4.669 -3.047 -11.820 1.757 -1.542 0.765 O09 4TE 9 4TE O10 O3 O 0 1 N N N 6.028 -0.445 -11.037 -0.955 -0.568 1.441 O10 4TE 10 4TE C11 C8 C 0 1 N N N 5.547 1.173 -7.849 -2.739 1.125 -1.269 C11 4TE 11 4TE C12 C9 C 0 1 N N N 3.051 -0.130 -11.047 1.084 1.378 0.218 C12 4TE 12 4TE O13 O4 O 0 1 N N N 1.965 0.455 -10.825 1.963 1.951 -0.619 O13 4TE 13 4TE O14 O5 O 0 1 N N N 3.303 -0.565 -12.192 1.301 1.364 1.406 O14 4TE 14 4TE H1 H1 H 0 1 N N N 3.669 -0.001 -8.983 -0.526 1.292 -1.203 H1 4TE 15 4TE H2 H2 H 0 1 N N N 5.073 1.368 -10.790 -1.358 1.573 1.405 H2 4TE 16 4TE H3 H3 H 0 1 N N N 7.002 1.348 -9.395 -3.459 0.423 0.655 H3 4TE 17 4TE H4 H4 H 0 1 N N N 6.432 -1.235 -7.937 -3.111 -1.818 0.155 H4 4TE 18 4TE H5 H5 H 0 1 N N N 7.856 -0.822 -8.951 -2.351 -1.353 -1.401 H5 4TE 19 4TE H6 H6 H 0 1 N N N 6.606 -2.337 -10.432 -0.724 -2.516 0.492 H6 4TE 20 4TE H7 H7 H 0 1 N N N 4.524 -2.057 -8.784 -0.179 -0.949 -1.704 H7 4TE 21 4TE H8 H8 H 0 1 N N N 2.629 -3.774 -11.227 3.316 -1.344 -1.039 H8 4TE 22 4TE H9 H9 H 0 1 N N N 6.326 1.311 -7.085 -1.965 0.838 -1.980 H9 4TE 23 4TE H10 H10 H 0 1 N N N 5.042 2.132 -8.035 -3.720 0.941 -1.706 H10 4TE 24 4TE H11 H11 H 0 1 N N N 4.812 0.435 -7.494 -2.640 2.185 -1.033 H11 4TE 25 4TE H12 H12 H 0 1 N N N 1.452 0.484 -11.624 2.755 2.340 -0.224 H12 4TE 26 # 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 4TE O14 C12 DOUB N N 1 4TE O09 C07 DOUB N N 2 4TE C12 O13 SING N N 3 4TE C12 C01 SING N N 4 4TE O10 C02 SING N N 5 4TE O10 C05 SING N N 6 4TE C07 O08 SING N N 7 4TE C07 C06 SING N N 8 4TE C02 C01 SING N N 9 4TE C02 C03 SING N N 10 4TE C05 C06 SING N N 11 4TE C05 C04 SING N N 12 4TE C01 C06 SING N N 13 4TE C03 C04 SING N N 14 4TE C03 C11 SING N N 15 4TE C01 H1 SING N N 16 4TE C02 H2 SING N N 17 4TE C03 H3 SING N N 18 4TE C04 H4 SING N N 19 4TE C04 H5 SING N N 20 4TE C05 H6 SING N N 21 4TE C06 H7 SING N N 22 4TE O08 H8 SING N N 23 4TE C11 H9 SING N N 24 4TE C11 H10 SING N N 25 4TE C11 H11 SING N N 26 4TE O13 H12 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 4TE SMILES ACDLabs 12.01 "C1(C(C2CC(C1O2)C)C(O)=O)C(O)=O" 4TE InChI InChI 1.03 "InChI=1S/C9H12O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h3-7H,2H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-,6-,7+/m0/s1" 4TE InChIKey InChI 1.03 YSNMFFYDVUEGJH-AZEWMMITSA-N 4TE SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C[C@@H]2O[C@H]1[C@H]([C@H]2C(O)=O)C(O)=O" 4TE SMILES CACTVS 3.385 "C[CH]1C[CH]2O[CH]1[CH]([CH]2C(O)=O)C(O)=O" 4TE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)O)C(=O)O" 4TE SMILES "OpenEye OEToolkits" 1.9.2 "CC1CC2C(C(C1O2)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 4TE "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid" 4TE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-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 4TE "Create component" 2015-05-21 RCSB 4TE "Initial release" 2016-04-27 RCSB #