data_6Y3 # _chem_comp.id 6Y3 _chem_comp.name "~{N}-(4-aminophenyl)-2-selanyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N2 O Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "amino-ebselen (open form)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 291.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Y3 _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 5KWJ _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 6Y3 C10 C1 C 0 1 Y N N 103.152 103.498 197.712 3.990 2.057 0.028 C10 6Y3 1 6Y3 SE07 SE1 SE 0 0 N N N 103.449 107.668 197.319 2.256 -1.775 -0.105 SE07 6Y3 2 6Y3 C08 C2 C 0 1 Y N N 103.462 105.859 198.082 2.524 0.165 -0.008 C08 6Y3 3 6Y3 C09 C3 C 0 1 Y N N 103.167 104.797 197.234 3.800 0.689 -0.035 C09 6Y3 4 6Y3 C11 C4 C 0 1 Y N N 103.426 103.254 199.054 2.904 2.910 0.118 C11 6Y3 5 6Y3 C12 C5 C 0 1 Y N N 103.715 104.307 199.910 1.623 2.400 0.140 C12 6Y3 6 6Y3 C13 C6 C 0 1 Y N N 103.728 105.612 199.431 1.424 1.020 0.072 C13 6Y3 7 6Y3 C14 C7 C 0 1 N N N 104.069 106.756 200.399 0.054 0.465 0.101 C14 6Y3 8 6Y3 N15 N1 N 0 1 N N N 104.088 106.532 201.837 -1.007 1.293 0.177 N15 6Y3 9 6Y3 C16 C8 C 0 1 Y N N 104.419 107.568 202.818 -2.306 0.775 0.107 C16 6Y3 10 6Y3 C17 C9 C 0 1 Y N N 104.326 108.923 202.524 -3.309 1.498 -0.527 C17 6Y3 11 6Y3 C18 C10 C 0 1 Y N N 104.647 109.887 203.475 -4.589 0.988 -0.597 C18 6Y3 12 6Y3 C19 C11 C 0 1 Y N N 105.065 109.516 204.741 -4.876 -0.249 -0.032 C19 6Y3 13 6Y3 N20 N2 N 0 1 N N N 105.391 110.551 205.730 -6.174 -0.766 -0.103 N20 6Y3 14 6Y3 C21 C12 C 0 1 Y N N 105.158 108.162 205.042 -3.873 -0.972 0.602 C21 6Y3 15 6Y3 C22 C13 C 0 1 Y N N 104.842 107.194 204.089 -2.592 -0.463 0.666 C22 6Y3 16 6Y3 O23 O1 O 0 1 N N N 104.351 107.819 199.959 -0.116 -0.738 0.055 O23 6Y3 17 6Y3 H1 H1 H 0 1 N N N 102.929 102.678 197.046 4.992 2.462 0.011 H1 6Y3 18 6Y3 H2 H2 H 0 1 N N N 103.780 108.638 198.359 2.170 -1.986 -1.649 H2 6Y3 19 6Y3 H3 H3 H 0 1 N N N 102.948 104.987 196.194 4.652 0.029 -0.106 H3 6Y3 20 6Y3 H4 H4 H 0 1 N N N 103.414 102.242 199.431 3.060 3.977 0.171 H4 6Y3 21 6Y3 H5 H5 H 0 1 N N N 103.930 104.112 200.950 0.776 3.066 0.211 H5 6Y3 22 6Y3 H6 H6 H 0 1 N N N 103.862 105.618 202.175 -0.870 2.248 0.281 H6 6Y3 23 6Y3 H7 H7 H 0 1 N N N 104.000 109.233 201.542 -3.086 2.459 -0.966 H7 6Y3 24 6Y3 H8 H8 H 0 1 N N N 104.569 110.934 203.223 -5.369 1.550 -1.089 H8 6Y3 25 6Y3 H9 H9 H 0 1 N N N 105.674 110.118 206.586 -6.873 -0.262 -0.546 H9 6Y3 26 6Y3 H10 H10 H 0 1 N N N 106.136 111.121 205.383 -6.373 -1.630 0.291 H10 6Y3 27 6Y3 H11 H11 H 0 1 N N N 105.479 107.856 206.027 -4.096 -1.933 1.041 H11 6Y3 28 6Y3 H12 H12 H 0 1 N N N 104.926 106.147 204.340 -1.811 -1.027 1.156 H12 6Y3 29 # # 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 6Y3 C09 C10 DOUB Y N 1 6Y3 C09 C08 SING Y N 2 6Y3 SE07 C08 SING N N 3 6Y3 C10 C11 SING Y N 4 6Y3 C08 C13 DOUB Y N 5 6Y3 C11 C12 DOUB Y N 6 6Y3 C13 C12 SING Y N 7 6Y3 C13 C14 SING N N 8 6Y3 O23 C14 DOUB N N 9 6Y3 C14 N15 SING N N 10 6Y3 N15 C16 SING N N 11 6Y3 C17 C16 DOUB Y N 12 6Y3 C17 C18 SING Y N 13 6Y3 C16 C22 SING Y N 14 6Y3 C18 C19 DOUB Y N 15 6Y3 C22 C21 DOUB Y N 16 6Y3 C19 C21 SING Y N 17 6Y3 C19 N20 SING N N 18 6Y3 C10 H1 SING N N 19 6Y3 SE07 H2 SING N N 20 6Y3 C09 H3 SING N N 21 6Y3 C11 H4 SING N N 22 6Y3 C12 H5 SING N N 23 6Y3 N15 H6 SING N N 24 6Y3 C17 H7 SING N N 25 6Y3 C18 H8 SING N N 26 6Y3 N20 H9 SING N N 27 6Y3 N20 H10 SING N N 28 6Y3 C21 H11 SING N N 29 6Y3 C22 H12 SING N N 30 # # 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 6Y3 InChI InChI 1.03 "InChI=1S/C13H12N2OSe/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17/h1-8,17H,14H2,(H,15,16)" 6Y3 InChIKey InChI 1.03 MAEAMJWLVXANNO-UHFFFAOYSA-N 6Y3 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(NC(=O)c2ccccc2[SeH])cc1" 6Y3 SMILES CACTVS 3.385 "Nc1ccc(NC(=O)c2ccccc2[SeH])cc1" 6Y3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(c(c1)C(=O)Nc2ccc(cc2)N)[SeH]" 6Y3 SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(c(c1)C(=O)Nc2ccc(cc2)N)[SeH]" # _pdbx_chem_comp_identifier.comp_id 6Y3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "~{N}-(4-aminophenyl)-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 6Y3 "Create component" 2016-07-21 RCSB 6Y3 "Initial release" 2017-03-29 RCSB 6Y3 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6Y3 _pdbx_chem_comp_synonyms.name "amino-ebselen (open form)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##