data_7EX # _chem_comp.id 7EX _chem_comp.name "(1R,6S)-7-oxabicyclo[4.1.0]heptane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-17 _chem_comp.pdbx_modified_date 2017-10-06 _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 98.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EX _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 5TNS _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 7EX C1 C1 C 0 1 N N R -13.627 14.091 -18.579 1.000 0.701 -0.437 C1 7EX 1 7EX C2 C2 C 0 1 N N N -14.215 13.491 -17.351 -0.265 1.526 -0.262 C2 7EX 2 7EX C3 C3 C 0 1 N N N -15.552 13.049 -17.759 -1.322 0.731 0.504 C3 7EX 3 7EX C4 C4 C 0 1 N N N -15.582 12.283 -19.043 -1.559 -0.597 -0.225 C4 7EX 4 7EX C5 C5 C 0 1 N N N -14.275 12.005 -19.679 -0.366 -1.516 0.036 C5 7EX 5 7EX C6 C6 C 0 1 N N S -13.587 13.321 -19.751 0.933 -0.816 -0.357 C6 7EX 6 7EX O O1 O 0 1 N N N -12.460 14.056 -19.346 1.533 -0.029 0.660 O 7EX 7 7EX H1 H1 H 0 1 N N N -14.164 15.028 -18.786 1.724 1.115 -1.138 H1 7EX 8 7EX H2 H2 H 0 1 N N N -13.612 12.637 -17.009 -0.027 2.435 0.292 H2 7EX 9 7EX H3 H3 H 0 1 N N N -14.282 14.239 -16.547 -0.658 1.796 -1.242 H3 7EX 10 7EX H4 H4 H 0 1 N N N -16.189 13.939 -17.874 -0.970 0.534 1.516 H4 7EX 11 7EX H5 H5 H 0 1 N N N -15.960 12.406 -16.965 -2.251 1.300 0.543 H5 7EX 12 7EX H6 H6 H 0 1 N N N -16.187 12.857 -19.760 -2.470 -1.063 0.150 H6 7EX 13 7EX H7 H7 H 0 1 N N N -16.069 11.317 -18.844 -1.656 -0.414 -1.296 H7 7EX 14 7EX H8 H8 H 0 1 N N N -14.418 11.589 -20.687 -0.333 -1.773 1.095 H8 7EX 15 7EX H9 H9 H 0 1 N N N -13.692 11.298 -19.070 -0.476 -2.427 -0.553 H9 7EX 16 7EX H10 H10 H 0 1 N N N -14.090 13.895 -20.543 1.594 -1.384 -1.012 H10 7EX 17 # 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 7EX C6 C5 SING N N 1 7EX C6 O SING N N 2 7EX C6 C1 SING N N 3 7EX C5 C4 SING N N 4 7EX O C1 SING N N 5 7EX C4 C3 SING N N 6 7EX C1 C2 SING N N 7 7EX C3 C2 SING N N 8 7EX C1 H1 SING N N 9 7EX C2 H2 SING N N 10 7EX C2 H3 SING N N 11 7EX C3 H4 SING N N 12 7EX C3 H5 SING N N 13 7EX C4 H6 SING N N 14 7EX C4 H7 SING N N 15 7EX C5 H8 SING N N 16 7EX C5 H9 SING N N 17 7EX C6 H10 SING N N 18 # 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 7EX SMILES ACDLabs 12.01 C12CCCCC1O2 7EX InChI InChI 1.03 "InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2/t5-,6+" 7EX InChIKey InChI 1.03 ZWAJLVLEBYIOTI-OLQVQODUSA-N 7EX SMILES_CANONICAL CACTVS 3.385 "C1CC[C@@H]2O[C@@H]2C1" 7EX SMILES CACTVS 3.385 "C1CC[CH]2O[CH]2C1" 7EX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC[C@H]2[C@@H](C1)O2" 7EX SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC2C(C1)O2" # 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 7EX "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,6S)-7-oxabicyclo[4.1.0]heptane" 7EX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},6~{S})-7-oxabicyclo[4.1.0]heptane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7EX "Create component" 2016-10-17 RCSB 7EX "Initial release" 2017-10-11 RCSB #