data_LR2 # _chem_comp.id LR2 _chem_comp.name "~{N}-pyridin-2-yl-2-selanyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-02 _chem_comp.pdbx_modified_date 2020-03-13 _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 277.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LR2 _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 6SPJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LR2 C8 C1 C 0 1 Y N N 23.081 -0.444 31.184 -1.132 2.431 -0.032 C8 LR2 1 LR2 O1 O1 O 0 1 N N N 23.928 2.820 32.387 0.403 -0.812 -0.056 O1 LR2 2 LR2 C11 C2 C 0 1 Y N N 22.672 0.968 28.850 -3.415 0.858 0.064 C11 LR2 3 LR2 C10 C3 C 0 1 Y N N 22.661 -0.408 28.837 -3.516 2.238 0.065 C10 LR2 4 LR2 C1 C4 C 0 1 N N N 23.343 1.740 32.458 0.310 0.400 -0.064 C1 LR2 5 LR2 C2 C5 C 0 1 Y N N 23.247 1.691 34.908 2.679 0.563 -0.042 C2 LR2 6 LR2 C3 C6 C 0 1 Y N N 23.590 0.901 36.006 3.818 1.358 0.017 C3 LR2 7 LR2 C4 C7 C 0 1 Y N N 23.857 1.539 37.195 5.060 0.752 0.079 C4 LR2 8 LR2 C5 C8 C 0 1 Y N N 23.790 2.915 37.269 5.120 -0.636 0.080 C5 LR2 9 LR2 C7 C9 C 0 1 Y N N 23.072 0.953 31.219 -1.021 1.039 -0.023 C7 LR2 10 LR2 C9 C10 C 0 1 Y N N 22.854 -1.115 30.004 -2.377 3.022 0.012 C9 LR2 11 LR2 C12 C11 C 0 1 Y N N 22.881 1.655 30.032 -2.175 0.255 0.025 C12 LR2 12 LR2 SE1 SE1 SE 0 0 N N N 22.929 3.562 30.220 -2.033 -1.700 0.024 SE1 LR2 13 LR2 N1 N1 N 0 1 N N N 22.959 1.186 33.635 1.422 1.161 -0.111 N1 LR2 14 LR2 N2 N2 N 0 1 Y N N 23.194 3.026 34.953 2.777 -0.757 -0.038 N2 LR2 15 LR2 C6 C12 C 0 1 Y N N 23.455 3.611 36.135 3.948 -1.363 0.020 C6 LR2 16 LR2 H1 H1 H 0 1 N N N 23.268 -1.001 32.090 -0.243 3.044 -0.069 H1 LR2 17 LR2 H2 H2 H 0 1 N N N 22.516 1.515 27.932 -4.308 0.252 0.093 H2 LR2 18 LR2 H3 H3 H 0 1 N N N 22.500 -0.936 27.909 -4.490 2.705 0.096 H3 LR2 19 LR2 H4 H4 H 0 1 N N N 23.644 -0.175 35.925 3.734 2.435 0.013 H4 LR2 20 LR2 H5 H5 H 0 1 N N N 24.119 0.963 38.070 5.962 1.344 0.125 H5 LR2 21 LR2 H6 H6 H 0 1 N N N 23.996 3.431 38.195 6.074 -1.140 0.127 H6 LR2 22 LR2 H7 H7 H 0 1 N N N 22.827 -2.195 29.993 -2.464 4.098 0.005 H7 LR2 23 LR2 H8 H8 H 0 1 N N N 23.172 3.908 31.617 -2.060 -2.000 -1.507 H8 LR2 24 LR2 H9 H9 H 0 1 N N N 22.423 0.343 33.589 1.347 2.124 -0.192 H9 LR2 25 LR2 H10 H10 H 0 1 N N N 23.398 4.688 36.195 3.990 -2.442 0.021 H10 LR2 26 # # 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 LR2 C10 C11 DOUB Y N 1 LR2 C10 C9 SING Y N 2 LR2 C11 C12 SING Y N 3 LR2 C9 C8 DOUB Y N 4 LR2 C12 SE1 SING N N 5 LR2 C12 C7 DOUB Y N 6 LR2 C8 C7 SING Y N 7 LR2 C7 C1 SING N N 8 LR2 O1 C1 DOUB N N 9 LR2 C1 N1 SING N N 10 LR2 N1 C2 SING N N 11 LR2 C2 N2 DOUB Y N 12 LR2 C2 C3 SING Y N 13 LR2 N2 C6 SING Y N 14 LR2 C3 C4 DOUB Y N 15 LR2 C6 C5 DOUB Y N 16 LR2 C4 C5 SING Y N 17 LR2 C8 H1 SING N N 18 LR2 C11 H2 SING N N 19 LR2 C10 H3 SING N N 20 LR2 C3 H4 SING N N 21 LR2 C4 H5 SING N N 22 LR2 C5 H6 SING N N 23 LR2 C9 H7 SING N N 24 LR2 SE1 H8 SING N N 25 LR2 N1 H9 SING N N 26 LR2 C6 H10 SING N N 27 # # 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 LR2 InChI InChI 1.03 "InChI=1S/C12H10N2OSe/c15-12(9-5-1-2-6-10(9)16)14-11-7-3-4-8-13-11/h1-8,16H,(H,13,14,15)" LR2 InChIKey InChI 1.03 IIISTDSZDJBBTA-UHFFFAOYSA-N LR2 SMILES_CANONICAL CACTVS 3.385 "[SeH]c1ccccc1C(=O)Nc2ccccn2" LR2 SMILES CACTVS 3.385 "[SeH]c1ccccc1C(=O)Nc2ccccn2" LR2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)Nc2ccccn2)[SeH]" LR2 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)Nc2ccccn2)[SeH]" # _pdbx_chem_comp_identifier.comp_id LR2 _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 "~{N}-pyridin-2-yl-2-selanyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LR2 "Create component" 2019-09-02 PDBE LR2 "Initial release" 2020-03-18 RCSB ##