data_L60 # _chem_comp.id L60 _chem_comp.name 1,3-diazinan-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-13 _chem_comp.pdbx_modified_date 2017-07-07 _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 100.119 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L60 _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 5NOU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 L60 O O1 O 0 1 N N N -22.427 14.952 -9.027 -2.189 0.000 -0.119 O L60 1 L60 C C1 C 0 1 N N N -22.289 14.427 -10.197 -0.979 0.000 -0.003 C L60 2 L60 N1 N1 N 0 1 N N N -22.093 15.186 -11.241 -0.338 1.177 0.060 N1 L60 3 L60 C3 C2 C 0 1 N N N -21.919 14.648 -12.587 1.117 1.244 0.213 C3 L60 4 L60 C2 C3 C 0 1 N N N -21.346 13.240 -12.523 1.747 0.000 -0.424 C2 L60 5 L60 C1 C4 C 0 1 N N N -22.130 12.408 -11.568 1.116 -1.245 0.209 C1 L60 6 L60 N N2 N 0 1 N N N -22.338 13.101 -10.312 -0.339 -1.177 0.063 N L60 7 L60 H1 H1 H 0 1 N N N -22.061 16.177 -11.113 -0.848 2.000 0.003 H1 L60 8 L60 H2 H2 H 0 1 N N N -21.230 15.295 -13.150 1.494 2.138 -0.284 H2 L60 9 L60 H3 H3 H 0 1 N N N -22.894 14.620 -13.095 1.370 1.279 1.272 H3 L60 10 L60 H4 H4 H 0 1 N N N -21.390 12.784 -13.523 1.556 0.002 -1.497 H4 L60 11 L60 H5 H5 H 0 1 N N N -20.299 13.289 -12.188 2.821 -0.000 -0.241 H5 L60 12 L60 H6 H6 H 0 1 N N N -23.108 12.175 -12.015 1.493 -2.138 -0.289 H6 L60 13 L60 H7 H7 H 0 1 N N N -21.583 11.473 -11.375 1.370 -1.283 1.269 H7 L60 14 L60 H8 H8 H 0 1 N N N -22.527 12.558 -9.494 -0.849 -1.999 0.005 H8 L60 15 # 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 L60 C3 C2 SING N N 1 L60 C3 N1 SING N N 2 L60 C2 C1 SING N N 3 L60 C1 N SING N N 4 L60 N1 C SING N N 5 L60 N C SING N N 6 L60 C O DOUB N N 7 L60 N1 H1 SING N N 8 L60 C3 H2 SING N N 9 L60 C3 H3 SING N N 10 L60 C2 H4 SING N N 11 L60 C2 H5 SING N N 12 L60 C1 H6 SING N N 13 L60 C1 H7 SING N N 14 L60 N 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 L60 InChI InChI 1.03 "InChI=1S/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)" L60 InChIKey InChI 1.03 NQPJDJVGBDHCAD-UHFFFAOYSA-N L60 SMILES_CANONICAL CACTVS 3.385 O=C1NCCCN1 L60 SMILES CACTVS 3.385 O=C1NCCCN1 L60 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CNC(=O)NC1" L60 SMILES "OpenEye OEToolkits" 2.0.6 "C1CNC(=O)NC1" # 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 L60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1,3-diazinan-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 L60 "Create component" 2017-04-13 EBI L60 "Initial release" 2017-07-12 RCSB #