data_P2O # _chem_comp.id P2O _chem_comp.name "3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(PROP-2-YNYL)-OXAZOLIDINE-2-ONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-07-26 _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 125.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P2O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 P2O C13 C13 C 0 1 N N N 15.274 21.640 40.652 2.077 1.059 -0.373 C13 P2O 1 P2O C9 C9 C 0 1 N N N 16.806 24.562 42.361 -1.329 0.087 1.012 C9 P2O 2 P2O C11 C11 C 0 1 N N N 14.646 23.707 41.402 0.787 -0.784 0.017 C11 P2O 3 P2O C8 C8 C 0 1 N N N 17.165 24.142 43.722 -2.329 0.164 -0.066 C8 P2O 4 P2O C7 C7 C 0 1 N N N 17.105 23.830 44.905 -3.127 0.225 -0.925 C7 P2O 5 P2O C14 C14 C 0 1 N N N 16.496 22.282 41.325 0.736 1.492 0.252 C14 P2O 6 P2O O11 O11 O 0 1 N N N 14.016 24.762 41.488 0.441 -1.948 0.059 O11 P2O 7 P2O N10 N10 N 0 1 N N N 15.943 23.573 41.722 0.014 0.225 0.442 N10 P2O 8 P2O O12 O12 O 0 1 N N N 14.159 22.520 40.932 1.973 -0.391 -0.462 O12 P2O 9 P2O H131 1H13 H 0 0 N N N 15.091 20.625 41.034 2.908 1.344 0.273 H131 P2O 10 P2O H132 2H13 H 0 0 N N N 15.432 21.547 39.567 2.195 1.496 -1.364 H132 P2O 11 P2O H91 1H9 H 0 1 N N N 17.727 24.661 41.768 -1.412 -0.875 1.517 H91 P2O 12 P2O H92 2H9 H 0 1 N N N 16.273 25.523 42.411 -1.504 0.890 1.728 H92 P2O 13 P2O H7 H7 H 0 1 N N N 17.053 23.560 45.929 -3.840 0.279 -1.694 H7 P2O 14 P2O H141 1H14 H 0 0 N N N 17.384 22.350 40.679 0.902 1.990 1.207 H141 P2O 15 P2O H142 2H14 H 0 0 N N N 16.858 21.698 42.184 0.188 2.142 -0.430 H142 P2O 16 # # 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 P2O C13 C14 SING N N 1 P2O C13 O12 SING N N 2 P2O C13 H131 SING N N 3 P2O C13 H132 SING N N 4 P2O C9 C8 SING N N 5 P2O C9 N10 SING N N 6 P2O C9 H91 SING N N 7 P2O C9 H92 SING N N 8 P2O C11 O11 DOUB N N 9 P2O C11 N10 SING N N 10 P2O C11 O12 SING N N 11 P2O C8 C7 TRIP N N 12 P2O C7 H7 SING N N 13 P2O C14 N10 SING N N 14 P2O C14 H141 SING N N 15 P2O C14 H142 SING N N 16 # # 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 P2O SMILES ACDLabs 10.04 "O=C1OCCN1CC#C" P2O SMILES_CANONICAL CACTVS 3.341 "O=C1OCCN1CC#C" P2O SMILES CACTVS 3.341 "O=C1OCCN1CC#C" P2O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCN1CCOC1=O" P2O SMILES "OpenEye OEToolkits" 1.5.0 "C#CCN1CCOC1=O" P2O InChI InChI 1.03 "InChI=1S/C6H7NO2/c1-2-3-7-4-5-9-6(7)8/h1H,3-5H2" P2O InChIKey InChI 1.03 LLGPRHHHEVBUJY-UHFFFAOYSA-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 P2O "SYSTEMATIC NAME" ACDLabs 10.04 "3-prop-2-yn-1-yl-1,3-oxazolidin-2-one" P2O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-prop-2-ynyl-1,3-oxazolidin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P2O "Create component" 2006-07-26 RCSB P2O "Modify descriptor" 2011-06-04 RCSB P2O "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P2O _pdbx_chem_comp_synonyms.name "1-(PROP-2-YNYL)-OXAZOLIDINE-2-ONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##