data_L3Q # _chem_comp.id L3Q _chem_comp.name "(8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-18 _chem_comp.pdbx_modified_date 2020-04-10 _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 142.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L3Q _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 6SAY _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 L3Q C4 C1 C 0 1 N N N -16.363 -8.974 105.340 2.039 1.065 0.440 C4 L3Q 1 L3Q C5 C2 C 0 1 N N N -14.889 -9.233 105.179 0.810 1.510 -0.368 C5 L3Q 2 L3Q N1 N1 N 0 1 N N N -14.679 -10.637 104.813 -0.175 0.423 -0.287 N1 L3Q 3 L3Q N N2 N 0 1 N N N -16.916 -9.915 106.311 2.451 -0.278 0.019 N L3Q 4 L3Q C C3 C 0 1 N N N -14.303 -11.058 103.586 -1.464 0.480 0.043 C L3Q 5 L3Q O O1 O 0 1 N N N -13.777 -10.421 102.711 -2.086 1.521 0.129 O L3Q 6 L3Q C1 C4 C 0 1 N N N -15.102 -12.903 104.701 -1.033 -1.765 -0.031 C1 L3Q 7 L3Q C2 C5 C 0 1 N N S -15.341 -11.691 105.601 0.188 -0.988 -0.547 C2 L3Q 8 L3Q C3 C6 C 0 1 N N N -16.816 -11.300 105.842 1.426 -1.294 0.301 C3 L3Q 9 L3Q O1 O2 O 0 1 N N N -14.551 -12.379 103.467 -2.010 -0.724 0.271 O1 L3Q 10 L3Q H1 H1 H 0 1 N N N -16.518 -7.945 105.696 2.857 1.765 0.272 H1 L3Q 11 L3Q H2 H2 H 0 1 N N N -16.867 -9.107 104.371 1.787 1.051 1.501 H2 L3Q 12 L3Q H3 H3 H 0 1 N N N -14.373 -9.020 106.127 0.393 2.422 0.060 H3 L3Q 13 L3Q H4 H4 H 0 1 N N N -14.486 -8.583 104.388 1.091 1.683 -1.408 H4 L3Q 14 L3Q H5 H5 H 0 1 N N N -16.413 -9.827 107.171 2.710 -0.288 -0.956 H5 L3Q 15 L3Q H7 H7 H 0 1 N N N -16.049 -13.427 104.505 -1.414 -2.435 -0.802 H7 L3Q 16 L3Q H8 H8 H 0 1 N N N -14.391 -13.596 105.174 -0.778 -2.325 0.868 H8 L3Q 17 L3Q H9 H9 H 0 1 N N N -14.832 -11.834 106.566 0.359 -1.171 -1.608 H9 L3Q 18 L3Q H10 H10 H 0 1 N N N -17.375 -11.403 104.900 1.809 -2.282 0.046 H10 L3Q 19 L3Q H11 H11 H 0 1 N N N -17.248 -11.970 106.600 1.162 -1.263 1.358 H11 L3Q 20 # # 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 L3Q O C DOUB N N 1 L3Q O1 C SING N N 2 L3Q O1 C1 SING N N 3 L3Q C N1 SING N N 4 L3Q C1 C2 SING N N 5 L3Q N1 C5 SING N N 6 L3Q N1 C2 SING N N 7 L3Q C5 C4 SING N N 8 L3Q C4 N SING N N 9 L3Q C2 C3 SING N N 10 L3Q C3 N SING N N 11 L3Q C4 H1 SING N N 12 L3Q C4 H2 SING N N 13 L3Q C5 H3 SING N N 14 L3Q C5 H4 SING N N 15 L3Q N H5 SING N N 16 L3Q C1 H7 SING N N 17 L3Q C1 H8 SING N N 18 L3Q C2 H9 SING N N 19 L3Q C3 H10 SING N N 20 L3Q C3 H11 SING N N 21 # # 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 L3Q InChI InChI 1.03 "InChI=1S/C6H10N2O2/c9-6-8-2-1-7-3-5(8)4-10-6/h5,7H,1-4H2/t5-/m0/s1" L3Q InChIKey InChI 1.03 SWKVQJQPSGTEBD-YFKPBYRVSA-N L3Q SMILES_CANONICAL CACTVS 3.385 O=C1OC[C@@H]2CNCCN12 L3Q SMILES CACTVS 3.385 O=C1OC[CH]2CNCCN12 L3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CN2[C@@H](CN1)COC2=O" L3Q SMILES "OpenEye OEToolkits" 2.0.7 "C1CN2C(CN1)COC2=O" # _pdbx_chem_comp_identifier.comp_id L3Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-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 L3Q "Create component" 2019-07-18 EBI L3Q "Initial release" 2020-04-15 RCSB ##