data_UYL # _chem_comp.id UYL _chem_comp.name "(5R)-2,7-diazaspiro[4.5]dec-1-en-3-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-08-29 _chem_comp.pdbx_modified_date 2022-10-28 _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 152.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UYL _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 7FLN _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 UYL N1 N1 N 0 1 N N N 10.344 2.952 -5.142 2.119 1.222 -0.233 N1 UYL 1 UYL C7 C1 C 0 1 N N N 9.691 1.640 -4.963 2.944 0.045 0.068 C7 UYL 2 UYL C1 C2 C 0 1 N N N 7.657 2.797 -4.286 0.878 -1.280 0.524 C1 UYL 3 UYL C5 C3 C 0 1 N N N 7.128 4.990 -5.462 -0.425 0.013 -1.166 C5 UYL 4 UYL C6 C4 C 0 1 N N N 9.403 4.028 -5.608 0.890 1.228 0.572 C6 UYL 5 UYL C4 C5 C 0 1 N N N 7.664 6.221 -3.524 -2.303 -0.002 0.025 C4 UYL 6 UYL C3 C6 C 0 1 N N N 8.526 4.993 -3.459 -1.226 -0.026 1.092 C3 UYL 7 UYL C2 C7 C 0 1 N N R 8.196 4.153 -4.680 0.068 -0.016 0.259 C2 UYL 8 UYL O O1 O 0 1 N N N 7.673 7.120 -2.750 -3.500 -0.000 0.227 O UYL 9 UYL N N2 N 0 1 N N N 6.890 6.177 -4.647 -1.714 0.018 -1.180 N UYL 10 UYL C C8 C 0 1 N N N 8.198 1.732 -5.190 2.174 -1.228 -0.291 C UYL 11 UYL H1 H1 H 0 1 N N N 11.073 2.853 -5.819 1.906 1.271 -1.218 H1 UYL 12 UYL H3 H3 H 0 1 N N N 9.876 1.285 -3.939 3.865 0.088 -0.514 H3 UYL 13 UYL H4 H4 H 0 1 N N N 10.119 0.926 -5.682 3.187 0.034 1.131 H4 UYL 14 UYL H5 H5 H 0 1 N N N 6.559 2.809 -4.358 1.118 -1.343 1.586 H5 UYL 15 UYL H6 H6 H 0 1 N N N 7.954 2.577 -3.250 0.297 -2.154 0.230 H6 UYL 16 UYL H7 H7 H 0 1 N N N 6.665 4.741 -6.406 0.206 0.027 -2.043 H7 UYL 17 UYL H8 H8 H 0 1 N N N 9.939 4.988 -5.629 1.150 1.234 1.631 H8 UYL 18 UYL H9 H9 H 0 1 N N N 9.052 3.782 -6.621 0.306 2.118 0.336 H9 UYL 19 UYL H10 H10 H 0 1 N N N 8.308 4.427 -2.541 -1.287 0.859 1.724 H10 UYL 20 UYL H11 H11 H 0 1 N N N 9.589 5.277 -3.472 -1.296 -0.934 1.692 H11 UYL 21 UYL H12 H12 H 0 1 N N N 7.995 1.994 -6.239 1.936 -1.222 -1.355 H12 UYL 22 UYL H13 H13 H 0 1 N N N 7.725 0.767 -4.955 2.785 -2.101 -0.060 H13 UYL 23 # 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 UYL C6 N1 SING N N 1 UYL C6 C2 SING N N 2 UYL C5 C2 SING N N 3 UYL C5 N DOUB N N 4 UYL C C7 SING N N 5 UYL C C1 SING N N 6 UYL N1 C7 SING N N 7 UYL C2 C1 SING N N 8 UYL C2 C3 SING N N 9 UYL N C4 SING N N 10 UYL C4 C3 SING N N 11 UYL C4 O DOUB N N 12 UYL N1 H1 SING N N 13 UYL C7 H3 SING N N 14 UYL C7 H4 SING N N 15 UYL C1 H5 SING N N 16 UYL C1 H6 SING N N 17 UYL C5 H7 SING N N 18 UYL C6 H8 SING N N 19 UYL C6 H9 SING N N 20 UYL C3 H10 SING N N 21 UYL C3 H11 SING N N 22 UYL C H12 SING N N 23 UYL C H13 SING N N 24 # 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 UYL SMILES ACDLabs 12.01 "O=C1N=CC2(C1)CCCNC2" UYL InChI InChI 1.06 "InChI=1S/C8H12N2O/c11-7-4-8(6-10-7)2-1-3-9-5-8/h6,9H,1-5H2/t8-/m1/s1" UYL InChIKey InChI 1.06 JXAZNKVKSBLOCY-MRVPVSSYSA-N UYL SMILES_CANONICAL CACTVS 3.385 "O=C1C[C@@]2(CCCNC2)C=N1" UYL SMILES CACTVS 3.385 "O=C1C[C]2(CCCNC2)C=N1" UYL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@@]2(CC(=O)N=C2)CNC1" UYL SMILES "OpenEye OEToolkits" 2.0.7 "C1CC2(CC(=O)N=C2)CNC1" # 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 UYL "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-2,7-diazaspiro[4.5]dec-1-en-3-one" UYL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{R})-2,9-diazaspiro[4.5]dec-1-en-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 UYL "Create component" 2022-08-29 RCSB UYL "Initial release" 2022-11-02 RCSB #