data_ENL # _chem_comp.id ENL _chem_comp.name "(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Endothall _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 186.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ENL _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 3H61 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 ENL O2 O2 O 0 1 N N N 39.844 -2.386 36.686 -1.182 1.452 1.184 O2 ENL 1 ENL C8 C8 C 0 1 N N N 38.749 -2.731 36.197 -1.108 1.304 -0.013 C8 ENL 2 ENL O5 O5 O 0 1 N N N 38.345 -3.922 36.263 -2.156 1.610 -0.793 O5 ENL 3 ENL C4 C4 C 0 1 N N R 37.915 -1.676 35.507 0.163 0.780 -0.630 C4 ENL 4 ENL C6 C6 C 0 1 N N S 38.385 -0.240 35.747 1.393 1.122 0.265 C6 ENL 5 ENL C5 C5 C 0 1 N N N 37.304 0.703 35.227 2.641 0.790 -0.606 C5 ENL 6 ENL O1 O1 O 0 1 N N N 39.407 -0.107 34.759 1.388 -0.007 1.199 O1 ENL 7 ENL C3 C3 C 0 1 N N S 38.055 -1.780 33.978 0.169 -0.769 -0.645 C3 ENL 8 ENL C7 C7 C 0 1 N N N 39.017 -2.834 33.503 -1.098 -1.314 -0.038 C7 ENL 9 ENL O4 O4 O 0 1 N N N 40.180 -2.814 33.930 -1.156 -1.527 1.150 O4 ENL 10 ENL O3 O3 O 0 1 N N N 38.642 -3.707 32.671 -2.162 -1.562 -0.817 O3 ENL 11 ENL C2 C2 C 0 1 N N R 38.598 -0.409 33.617 1.401 -1.118 0.244 C2 ENL 12 ENL C1 C1 C 0 1 N N N 37.501 0.646 33.713 2.647 -0.760 -0.621 C1 ENL 13 ENL HO5 HO5 H 0 1 N N N 38.989 -4.450 36.720 -2.949 1.946 -0.352 HO5 ENL 14 ENL H4 H4 H 0 1 N N N 36.908 -1.859 35.910 0.295 1.180 -1.635 H4 ENL 15 ENL H6 H6 H 0 1 N N N 38.649 -0.039 36.796 1.385 2.116 0.711 H6 ENL 16 ENL H5 H5 H 0 1 N N N 36.297 0.369 35.519 2.524 1.185 -1.615 H5 ENL 17 ENL H5A H5A H 0 1 N N N 37.386 1.721 35.635 3.549 1.175 -0.142 H5A ENL 18 ENL H3 H3 H 0 1 N N N 37.099 -2.065 33.514 0.303 -1.145 -1.659 H3 ENL 19 ENL HO3 HO3 H 0 1 N N N 39.369 -4.283 32.466 -2.953 -1.911 -0.382 HO3 ENL 20 ENL H2 H2 H 0 1 N N N 39.063 -0.409 32.620 1.395 -2.117 0.680 H2 ENL 21 ENL H1 H1 H 0 1 N N N 36.585 0.354 33.178 2.533 -1.137 -1.638 H1 ENL 22 ENL H1A H1A H 0 1 N N N 37.755 1.611 33.250 3.558 -1.147 -0.165 H1A ENL 23 # # 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 ENL O2 C8 DOUB N N 1 ENL C8 O5 SING N N 2 ENL C8 C4 SING N N 3 ENL C4 C6 SING N N 4 ENL C4 C3 SING N N 5 ENL C6 C5 SING N N 6 ENL C6 O1 SING N N 7 ENL C5 C1 SING N N 8 ENL O1 C2 SING N N 9 ENL C3 C7 SING N N 10 ENL C3 C2 SING N N 11 ENL C7 O4 DOUB N N 12 ENL C7 O3 SING N N 13 ENL C2 C1 SING N N 14 ENL O5 HO5 SING N N 15 ENL C4 H4 SING N N 16 ENL C6 H6 SING N N 17 ENL C5 H5 SING N N 18 ENL C5 H5A SING N N 19 ENL C3 H3 SING N N 20 ENL O3 HO3 SING N N 21 ENL C2 H2 SING N N 22 ENL C1 H1 SING N N 23 ENL C1 H1A 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 ENL SMILES ACDLabs 10.04 "O=C(O)C1C(C(=O)O)C2OC1CC2" ENL SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(O)=O" ENL SMILES CACTVS 3.341 "OC(=O)[CH]1[CH]2CC[CH](O2)[CH]1C(O)=O" ENL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H]2[C@H]([C@H]([C@H]1O2)C(=O)O)C(=O)O" ENL SMILES "OpenEye OEToolkits" 1.5.0 "C1CC2C(C(C1O2)C(=O)O)C(=O)O" ENL InChI InChI 1.03 "InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6+" ENL InChIKey InChI 1.03 GXEKYRXVRROBEV-FBXFSONDSA-N # # 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 ENL "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid" ENL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,4R,5S,6R)-7-oxabicyclo[2.2.1]heptane-5,6-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 ENL "Create component" 2009-05-07 PDBJ ENL "Modify descriptor" 2011-06-04 RCSB ENL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ENL _pdbx_chem_comp_synonyms.name Endothall _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##