data_9JT # _chem_comp.id 9JT _chem_comp.name N-phenyl-2-selanylbenzamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N O Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "~{N}-phenyl-2-selanyl-benzamide; Ebselen, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-26 _chem_comp.pdbx_modified_date 2023-03-30 _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 276.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9JT _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 5O40 _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 9JT C11 C1 C 0 1 Y N N 34.106 -1.646 18.132 -2.681 0.593 0.016 C11 9JT 1 9JT C12 C2 C 0 1 Y N N 34.487 -0.659 19.065 -3.754 1.199 -0.626 C12 9JT 2 9JT C13 C3 C 0 1 Y N N 35.824 -0.522 19.433 -5.004 0.613 -0.582 C13 9JT 3 9JT C14 C4 C 0 1 Y N N 36.790 -1.357 18.880 -5.188 -0.575 0.100 C14 9JT 4 9JT C15 C5 C 0 1 Y N N 36.426 -2.329 17.955 -4.122 -1.181 0.740 C15 9JT 5 9JT O09 O1 O 0 1 N N N 31.653 -0.374 18.846 -0.416 -0.797 -0.117 O09 9JT 6 9JT C08 C6 C 0 1 N N N 31.718 -1.228 17.986 -0.310 0.412 -0.043 C08 9JT 7 9JT C07 C7 C 0 1 Y N N 30.496 -1.502 17.150 1.028 1.034 0.031 C07 9JT 8 9JT C06 C8 C 0 1 Y N N 30.692 -1.704 15.764 1.152 2.421 0.123 C06 9JT 9 9JT C05 C9 C 0 1 Y N N 29.624 -1.961 14.912 2.405 2.995 0.197 C05 9JT 10 9JT C04 C10 C 0 1 Y N N 28.340 -2.002 15.439 3.536 2.199 0.179 C04 9JT 11 9JT C03 C11 C 0 1 Y N N 28.139 -1.788 16.805 3.420 0.823 0.088 C03 9JT 12 9JT C02 C12 C 0 1 Y N N 29.196 -1.524 17.680 2.174 0.236 0.014 C02 9JT 13 9JT SE1 SE1 SE 0 0 N N N 28.846 -1.300 19.219 2.012 -1.713 -0.107 SE1 9JT 14 9JT N10 N1 N 0 1 N N N 32.840 -1.896 17.687 -1.415 1.184 -0.026 N10 9JT 15 9JT C16 C13 C 0 1 Y N N 35.097 -2.468 17.586 -2.871 -0.598 0.704 C16 9JT 16 9JT H1 H1 H 0 1 N N N 33.741 -0.008 19.495 -3.611 2.128 -1.158 H1 9JT 17 9JT H2 H2 H 0 1 N N N 36.111 0.234 20.149 -5.838 1.084 -1.080 H2 9JT 18 9JT H3 H3 H 0 1 N N N 37.825 -1.250 19.170 -6.166 -1.031 0.133 H3 9JT 19 9JT H4 H4 H 0 1 N N N 37.177 -2.975 17.525 -4.269 -2.109 1.273 H4 9JT 20 9JT H5 H5 H 0 1 N N N 31.692 -1.658 15.359 0.270 3.044 0.135 H5 9JT 21 9JT H6 H6 H 0 1 N N N 29.790 -2.126 13.858 2.502 4.068 0.268 H6 9JT 22 9JT H7 H7 H 0 1 N N N 27.497 -2.199 14.793 4.514 2.653 0.237 H7 9JT 23 9JT H8 H8 H 0 1 N N N 27.134 -1.828 17.198 4.307 0.207 0.075 H8 9JT 24 9JT H9 H9 H 0 1 N N N 30.074 -1.039 19.965 2.029 -1.918 -1.653 H9 9JT 25 9JT H10 H10 H 0 1 N N N 32.738 -2.671 17.063 -1.331 2.151 -0.044 H10 9JT 26 9JT H11 H11 H 0 1 N N N 34.822 -3.224 16.865 -2.039 -1.072 1.203 H11 9JT 27 # 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 9JT C05 C04 DOUB Y N 1 9JT C05 C06 SING Y N 2 9JT C04 C03 SING Y N 3 9JT C06 C07 DOUB Y N 4 9JT C03 C02 DOUB Y N 5 9JT C07 C02 SING Y N 6 9JT C07 C08 SING N N 7 9JT C16 C15 DOUB Y N 8 9JT C16 C11 SING Y N 9 9JT C02 SE1 SING N N 10 9JT N10 C08 SING N N 11 9JT N10 C11 SING N N 12 9JT C15 C14 SING Y N 13 9JT C08 O09 DOUB N N 14 9JT C11 C12 DOUB Y N 15 9JT C14 C13 DOUB Y N 16 9JT C12 C13 SING Y N 17 9JT C12 H1 SING N N 18 9JT C13 H2 SING N N 19 9JT C14 H3 SING N N 20 9JT C15 H4 SING N N 21 9JT C06 H5 SING N N 22 9JT C05 H6 SING N N 23 9JT C04 H7 SING N N 24 9JT C03 H8 SING N N 25 9JT SE1 H9 SING N N 26 9JT N10 H10 SING N N 27 9JT C16 H11 SING N N 28 # 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 9JT SMILES ACDLabs 12.01 "O=C(Nc1ccccc1)c1ccccc1[SeH]" 9JT InChI InChI 1.06 "InChI=1S/C13H11NOSe/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15)" 9JT InChIKey InChI 1.06 PVPUYGNPKBMXGO-UHFFFAOYSA-N 9JT SMILES_CANONICAL CACTVS 3.385 "[SeH]c1ccccc1C(=O)Nc2ccccc2" 9JT SMILES CACTVS 3.385 "[SeH]c1ccccc1C(=O)Nc2ccccc2" 9JT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)c2ccccc2[SeH]" 9JT SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)c2ccccc2[SeH]" # 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 9JT "SYSTEMATIC NAME" ACDLabs 12.01 N-phenyl-2-selanylbenzamide 9JT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-phenyl-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 9JT "Create component" 2017-05-26 RCSB 9JT "Initial release" 2018-06-13 RCSB 9JT "Modify name" 2023-03-30 RCSB 9JT "Modify synonyms" 2023-03-30 RCSB # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 9JT "~{N}-phenyl-2-selanyl-benzamide" PDB ? 2 9JT "Ebselen, bound form" PDB ? #