data_3ZS # _chem_comp.id 3ZS _chem_comp.name "(1R,5S)-6-oxabicyclo[3.1.0]hexane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-19 _chem_comp.pdbx_modified_date 2015-07-10 _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 84.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3ZS _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 4XBY _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 3ZS C01 C1 C 0 1 N N N -37.789 -5.183 -52.124 0.707 -1.201 -0.191 C01 3ZS 1 3ZS C02 C2 C 0 1 N N N -38.197 -5.621 -50.796 1.614 0.027 0.067 C02 3ZS 2 3ZS C03 C3 C 0 1 N N N -37.320 -4.899 -49.891 0.655 1.218 -0.179 C03 3ZS 3 3ZS C04 C4 C 0 1 N N R -36.986 -3.562 -50.555 -0.692 0.746 0.405 C04 3ZS 4 3ZS C05 C5 C 0 1 N N S -37.276 -3.740 -51.980 -0.659 -0.793 0.397 C05 3ZS 5 3ZS O06 O1 O 0 1 N N N -35.904 -3.524 -51.530 -1.569 -0.000 -0.442 O06 3ZS 6 3ZS H1 H1 H 0 1 N N N -38.647 -5.213 -52.812 0.620 -1.393 -1.261 H1 3ZS 7 3ZS H2 H2 H 0 1 N N N -36.988 -5.833 -52.507 1.097 -2.079 0.324 H2 3ZS 8 3ZS H3 H3 H 0 1 N N N -39.249 -5.362 -50.607 1.978 0.030 1.095 H3 3ZS 9 3ZS H4 H4 H 0 1 N N N -38.061 -6.707 -50.686 2.445 0.049 -0.638 H4 3ZS 10 3ZS H5 H5 H 0 1 N N N -37.829 -4.726 -48.931 1.008 2.106 0.346 H5 3ZS 11 3ZS H6 H6 H 0 1 N N N -36.399 -5.475 -49.719 0.562 1.419 -1.246 H6 3ZS 12 3ZS H7 H7 H 0 1 N N N -37.298 -2.637 -50.048 -1.104 1.306 1.244 H7 3ZS 13 3ZS H8 H8 H 0 1 N N N -37.801 -2.946 -52.532 -1.062 -1.400 1.207 H8 3ZS 14 # 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 3ZS C01 C05 SING N N 1 3ZS C01 C02 SING N N 2 3ZS C05 O06 SING N N 3 3ZS C05 C04 SING N N 4 3ZS O06 C04 SING N N 5 3ZS C02 C03 SING N N 6 3ZS C04 C03 SING N N 7 3ZS C01 H1 SING N N 8 3ZS C01 H2 SING N N 9 3ZS C02 H3 SING N N 10 3ZS C02 H4 SING N N 11 3ZS C03 H5 SING N N 12 3ZS C03 H6 SING N N 13 3ZS C04 H7 SING N N 14 3ZS C05 H8 SING N N 15 # 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 3ZS SMILES ACDLabs 12.01 O1C2CCCC12 3ZS InChI InChI 1.03 "InChI=1S/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2/t4-,5+" 3ZS InChIKey InChI 1.03 GJEZBVHHZQAEDB-SYDPRGILSA-N 3ZS SMILES_CANONICAL CACTVS 3.385 "C1C[C@@H]2O[C@@H]2C1" 3ZS SMILES CACTVS 3.385 "C1C[CH]2O[CH]2C1" 3ZS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1C[C@@H]2[C@H](C1)O2" 3ZS SMILES "OpenEye OEToolkits" 1.9.2 "C1CC2C(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 3ZS "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,5S)-6-oxabicyclo[3.1.0]hexane" 3ZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,5S)-6-oxabicyclo[3.1.0]hexane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3ZS "Create component" 2014-12-19 RCSB 3ZS "Initial release" 2015-07-15 RCSB #