data_0PZ # _chem_comp.id 0PZ _chem_comp.name "(2R)-2-butyloxirane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-05 _chem_comp.pdbx_modified_date 2013-08-02 _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 100.159 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0PZ _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 4EHB _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 0PZ C1 C1 C 0 1 N N N 33.353 41.569 -20.830 3.531 -0.326 -0.083 C1 0PZ 1 0PZ C2 C2 C 0 1 N N N 32.686 42.821 -21.288 2.276 0.459 0.302 C2 0PZ 2 0PZ C3 C3 C 0 1 N N N 31.263 43.020 -20.882 1.040 -0.249 -0.257 C3 0PZ 3 0PZ C4 C4 C 0 1 N N N 30.909 44.300 -20.199 -0.216 0.537 0.128 C4 0PZ 4 0PZ C5 C5 C 0 1 N N R 29.675 44.340 -19.350 -1.452 -0.171 -0.431 C5 0PZ 5 0PZ O O O 0 1 N N N 29.263 43.139 -18.728 -2.403 -0.686 0.503 O 0PZ 6 0PZ C6 C6 C 0 1 N N N 30.003 44.095 -17.991 -2.814 0.487 -0.203 C6 0PZ 7 0PZ H1 H1 H 0 1 N N N 34.390 41.550 -21.196 3.471 -1.333 0.330 H1 0PZ 8 0PZ H2 H2 H 0 1 N N N 33.352 41.534 -19.731 3.605 -0.383 -1.169 H2 0PZ 9 0PZ H3 H3 H 0 1 N N N 32.809 40.698 -21.225 4.411 0.178 0.315 H3 0PZ 10 0PZ H4 H4 H 0 1 N N N 32.722 42.833 -22.387 2.202 0.516 1.388 H4 0PZ 11 0PZ H5 H5 H 0 1 N N N 33.265 43.669 -20.893 2.336 1.466 -0.112 H5 0PZ 12 0PZ H6 H6 H 0 1 N N N 30.649 42.952 -21.792 1.114 -0.306 -1.343 H6 0PZ 13 0PZ H7 H7 H 0 1 N N N 30.998 42.199 -20.199 0.980 -1.255 0.156 H7 0PZ 14 0PZ H8 H8 H 0 1 N N N 31.757 44.568 -19.552 -0.290 0.594 1.214 H8 0PZ 15 0PZ H9 H9 H 0 1 N N N 30.789 45.063 -20.982 -0.155 1.543 -0.285 H9 0PZ 16 0PZ H10 H10 H 0 1 N N N 28.922 45.106 -19.588 -1.301 -0.723 -1.359 H10 0PZ 17 0PZ H11 H11 H 0 1 N N N 31.044 43.884 -17.705 -2.838 1.428 0.346 H11 0PZ 18 0PZ H12 H12 H 0 1 N N N 29.514 44.674 -17.194 -3.569 0.373 -0.981 H12 0PZ 19 # 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 0PZ C2 C3 SING N N 1 0PZ C2 C1 SING N N 2 0PZ C3 C4 SING N N 3 0PZ C4 C5 SING N N 4 0PZ C5 O SING N N 5 0PZ C5 C6 SING N N 6 0PZ O C6 SING N N 7 0PZ C1 H1 SING N N 8 0PZ C1 H2 SING N N 9 0PZ C1 H3 SING N N 10 0PZ C2 H4 SING N N 11 0PZ C2 H5 SING N N 12 0PZ C3 H6 SING N N 13 0PZ C3 H7 SING N N 14 0PZ C4 H8 SING N N 15 0PZ C4 H9 SING N N 16 0PZ C5 H10 SING N N 17 0PZ C6 H11 SING N N 18 0PZ C6 H12 SING N N 19 # 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 0PZ SMILES ACDLabs 12.01 "O1C(CCCC)C1" 0PZ InChI InChI 1.03 InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3/t6-/m1/s1 0PZ InChIKey InChI 1.03 WHNBDXQTMPYBAT-ZCFIWIBFSA-N 0PZ SMILES_CANONICAL CACTVS 3.370 "CCCC[C@@H]1CO1" 0PZ SMILES CACTVS 3.370 "CCCC[CH]1CO1" 0PZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC[C@@H]1CO1" 0PZ SMILES "OpenEye OEToolkits" 1.7.6 CCCCC1CO1 # 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 0PZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-butyloxirane" 0PZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-butyloxirane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0PZ "Create component" 2012-04-05 RCSB 0PZ "Initial release" 2013-08-07 RCSB #