data_LZY # _chem_comp.id LZY _chem_comp.name "8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 208.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LZY _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 5QQB _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 LZY N1 N1 N 0 1 N N N -4.314 -32.636 -15.792 -0.484 2.059 0.430 N1 LZY 1 LZY C4 C1 C 0 1 Y N N -5.390 -30.140 -18.906 2.817 -0.412 -0.151 C4 LZY 2 LZY C5 C2 C 0 1 Y N N -4.122 -30.053 -18.316 2.863 0.910 -0.562 C5 LZY 3 LZY C6 C3 C 0 1 Y N N -3.828 -30.875 -17.286 1.770 1.731 -0.370 C6 LZY 4 LZY C7 C4 C 0 1 Y N N -4.763 -31.837 -16.840 0.625 1.230 0.235 C7 LZY 5 LZY C8 C5 C 0 1 N N N -5.123 -32.959 -14.620 -1.660 1.929 -0.430 C8 LZY 6 LZY C10 C6 C 0 1 N N N -5.750 -34.943 -16.140 -2.538 -0.385 -0.230 C10 LZY 7 LZY N N2 N 0 1 N N N -6.506 -34.401 -17.237 -1.566 -1.166 0.275 N LZY 8 LZY C C7 C 0 1 N N N -6.104 -34.841 -18.569 -1.418 -2.547 -0.192 C LZY 9 LZY O O1 O 0 1 N N N -4.978 -35.889 -16.297 -3.290 -0.828 -1.072 O LZY 10 LZY C1 C8 C 0 1 N N N -7.120 -33.015 -17.140 -0.659 -0.646 1.301 C1 LZY 11 LZY C2 C9 C 0 1 Y N N -6.039 -31.956 -17.474 0.578 -0.094 0.646 C2 LZY 12 LZY C3 C10 C 0 1 Y N N -6.337 -31.069 -18.516 1.676 -0.912 0.452 C3 LZY 13 LZY C9 C11 C 0 1 N N N -5.878 -34.308 -14.780 -2.700 1.035 0.241 C9 LZY 14 LZY F F1 F 0 1 N N N -5.740 -29.251 -19.801 3.887 -1.214 -0.339 F LZY 15 LZY H1 H1 H 0 1 N N N -4.067 -33.513 -16.204 -0.475 2.720 1.140 H1 LZY 16 LZY H2 H2 H 0 1 N N N -3.394 -29.342 -18.678 3.755 1.298 -1.033 H2 LZY 17 LZY H3 H3 H 0 1 N N N -2.868 -30.797 -16.797 1.805 2.762 -0.691 H3 LZY 18 LZY H4 H4 H 0 1 N N N -4.464 -33.024 -13.742 -2.090 2.915 -0.607 H4 LZY 19 LZY H5 H5 H 0 1 N N N -5.860 -32.157 -14.467 -1.365 1.487 -1.382 H5 LZY 20 LZY H6 H6 H 0 1 N N N -5.677 -35.853 -18.508 -2.029 -3.206 0.424 H6 LZY 21 LZY H7 H7 H 0 1 N N N -6.982 -34.853 -19.232 -1.744 -2.616 -1.230 H7 LZY 22 LZY H8 H8 H 0 1 N N N -5.350 -34.148 -18.972 -0.373 -2.846 -0.119 H8 LZY 23 LZY H9 H9 H 0 1 N N N -7.495 -32.849 -16.119 -1.164 0.138 1.866 H9 LZY 24 LZY H10 H10 H 0 1 N N N -7.952 -32.930 -17.855 -0.375 -1.453 1.976 H10 LZY 25 LZY H11 H11 H 0 1 N N N -7.297 -31.110 -19.010 1.643 -1.944 0.771 H11 LZY 26 LZY H12 H12 H 0 1 N N N -6.946 -34.129 -14.585 -2.568 1.075 1.322 H12 LZY 27 LZY H13 H13 H 0 1 N N N -5.482 -35.013 -14.034 -3.699 1.389 -0.013 H13 LZY 28 # # 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 LZY F C4 SING N N 1 LZY C4 C3 DOUB Y N 2 LZY C4 C5 SING Y N 3 LZY C N SING N N 4 LZY C3 C2 SING Y N 5 LZY C5 C6 DOUB Y N 6 LZY C2 C1 SING N N 7 LZY C2 C7 DOUB Y N 8 LZY C6 C7 SING Y N 9 LZY N C1 SING N N 10 LZY N C10 SING N N 11 LZY C7 N1 SING N N 12 LZY O C10 DOUB N N 13 LZY C10 C9 SING N N 14 LZY N1 C8 SING N N 15 LZY C9 C8 SING N N 16 LZY N1 H1 SING N N 17 LZY C5 H2 SING N N 18 LZY C6 H3 SING N N 19 LZY C8 H4 SING N N 20 LZY C8 H5 SING N N 21 LZY C H6 SING N N 22 LZY C H7 SING N N 23 LZY C H8 SING N N 24 LZY C1 H9 SING N N 25 LZY C1 H10 SING N N 26 LZY C3 H11 SING N N 27 LZY C9 H12 SING N N 28 LZY C9 H13 SING N N 29 # # 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 LZY InChI InChI 1.03 "InChI=1S/C11H13FN2O/c1-14-7-8-6-9(12)2-3-10(8)13-5-4-11(14)15/h2-3,6,13H,4-5,7H2,1H3" LZY InChIKey InChI 1.03 REEMTHAONJXYIX-UHFFFAOYSA-N LZY SMILES_CANONICAL CACTVS 3.385 "CN1Cc2cc(F)ccc2NCCC1=O" LZY SMILES CACTVS 3.385 "CN1Cc2cc(F)ccc2NCCC1=O" LZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1Cc2cc(ccc2NCCC1=O)F" LZY SMILES "OpenEye OEToolkits" 2.0.6 "CN1Cc2cc(ccc2NCCC1=O)F" # _pdbx_chem_comp_identifier.comp_id LZY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-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 LZY "Create component" 2019-03-15 RCSB LZY "Initial release" 2020-04-29 RCSB ##