data_6Y1 # _chem_comp.id 6Y1 _chem_comp.name "~{N}-(1-adamantyl)-2-selanyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N O Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Adamantyl Ebselen (open form)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 334.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Y1 _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 5KWI _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 6Y1 SE05 SE1 SE 0 0 N N N 27.873 57.400 195.120 -2.751 1.716 0.018 SE05 6Y1 1 6Y1 C06 C1 C 0 1 Y N N 29.200 56.259 195.886 -2.940 -0.235 0.007 C06 6Y1 2 6Y1 C07 C2 C 0 1 Y N N 29.477 56.358 197.239 -1.806 -1.047 0.001 C07 6Y1 3 6Y1 C08 C3 C 0 1 N N N 28.714 57.387 198.088 -0.458 -0.440 0.002 C08 6Y1 4 6Y1 N09 N1 N 0 1 N N N 28.727 57.149 199.500 0.636 -1.227 -0.004 N09 6Y1 5 6Y1 C10 C4 C 0 1 N N N 28.063 58.023 200.478 1.972 -0.626 -0.002 C10 6Y1 6 6Y1 C11 C5 C 0 1 N N N 28.705 59.340 200.510 3.029 -1.731 -0.009 C11 6Y1 7 6Y1 C12 C6 C 0 1 N N N 28.086 60.251 201.515 4.424 -1.103 -0.008 C12 6Y1 8 6Y1 C13 C7 C 0 1 N N N 26.651 60.352 201.333 4.591 -0.228 -1.252 C13 6Y1 9 6Y1 C14 C8 C 0 1 N N N 26.600 58.125 200.295 2.139 0.249 -1.246 C14 6Y1 10 6Y1 C15 C9 C 0 1 N N N 25.986 59.036 201.299 3.534 0.877 -1.244 C15 6Y1 11 6Y1 C16 C10 C 0 1 N N N 26.190 58.391 202.670 3.704 1.737 0.010 C16 6Y1 12 6Y1 C17 C11 C 0 1 N N N 27.665 58.245 202.979 3.537 0.863 1.254 C17 6Y1 13 6Y1 C18 C12 C 0 1 N N N 28.329 59.594 202.881 4.595 -0.243 1.246 C18 6Y1 14 6Y1 C19 C13 C 0 1 N N N 28.276 57.396 201.866 2.142 0.234 1.252 C19 6Y1 15 6Y1 O20 O1 O 0 1 N N N 28.128 58.338 197.641 -0.336 0.769 0.009 O20 6Y1 16 6Y1 C21 C14 C 0 1 Y N N 30.437 55.543 197.816 -1.949 -2.436 -0.007 C21 6Y1 17 6Y1 C22 C15 C 0 1 Y N N 31.128 54.603 197.040 -3.209 -2.996 -0.008 C22 6Y1 18 6Y1 C23 C16 C 0 1 Y N N 30.850 54.501 195.676 -4.330 -2.185 -0.002 C23 6Y1 19 6Y1 C24 C17 C 0 1 Y N N 29.881 55.324 195.104 -4.195 -0.808 0.011 C24 6Y1 20 6Y1 H1 H1 H 0 1 N N N 27.325 58.273 196.154 -2.725 2.021 -1.512 H1 6Y1 21 6Y1 H2 H2 H 0 1 N N N 29.214 56.344 199.839 0.539 -2.193 -0.009 H2 6Y1 22 6Y1 H3 H3 H 0 1 N N N 29.768 59.209 200.760 2.910 -2.354 0.877 H3 6Y1 23 6Y1 H4 H4 H 0 1 N N N 28.617 59.800 199.515 2.908 -2.344 -0.903 H4 6Y1 24 6Y1 H5 H5 H 0 1 N N N 28.562 61.242 201.484 5.178 -1.890 -0.013 H5 6Y1 25 6Y1 H6 H6 H 0 1 N N N 26.453 60.871 200.384 5.585 0.219 -1.251 H6 6Y1 26 6Y1 H7 H7 H 0 1 N N N 26.231 60.937 202.165 4.470 -0.841 -2.145 H7 6Y1 27 6Y1 H8 H8 H 0 1 N N N 26.392 58.513 199.287 2.018 -0.364 -2.140 H8 6Y1 28 6Y1 H9 H9 H 0 1 N N N 26.156 57.124 200.402 1.386 1.036 -1.241 H9 6Y1 29 6Y1 H10 H10 H 0 1 N N N 24.910 59.153 201.100 3.653 1.500 -2.131 H10 6Y1 30 6Y1 H11 H11 H 0 1 N N N 25.721 59.022 203.439 4.698 2.185 0.011 H11 6Y1 31 6Y1 H12 H12 H 0 1 N N N 25.720 57.396 202.675 2.951 2.525 0.015 H12 6Y1 32 6Y1 H13 H13 H 0 1 N N N 27.826 57.786 203.965 3.658 1.475 2.148 H13 6Y1 33 6Y1 H14 H14 H 0 1 N N N 29.412 59.469 203.029 4.476 -0.866 2.133 H14 6Y1 34 6Y1 H15 H15 H 0 1 N N N 27.925 60.248 203.668 5.588 0.205 1.248 H15 6Y1 35 6Y1 H16 H16 H 0 1 N N N 27.808 56.401 201.881 1.389 1.022 1.258 H16 6Y1 36 6Y1 H17 H17 H 0 1 N N N 29.356 57.296 202.048 2.023 -0.389 2.139 H17 6Y1 37 6Y1 H18 H18 H 0 1 N N N 30.654 55.633 198.870 -1.075 -3.070 -0.012 H18 6Y1 38 6Y1 H19 H19 H 0 1 N N N 31.870 53.962 197.494 -3.322 -4.070 -0.014 H19 6Y1 39 6Y1 H20 H20 H 0 1 N N N 31.384 53.787 195.066 -5.315 -2.628 -0.003 H20 6Y1 40 6Y1 H21 H21 H 0 1 N N N 29.656 55.238 194.051 -5.074 -0.181 0.015 H21 6Y1 41 # # 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 6Y1 C24 C23 DOUB Y N 1 6Y1 C24 C06 SING Y N 2 6Y1 SE05 C06 SING N N 3 6Y1 C23 C22 SING Y N 4 6Y1 C06 C07 DOUB Y N 5 6Y1 C22 C21 DOUB Y N 6 6Y1 C07 C21 SING Y N 7 6Y1 C07 C08 SING N N 8 6Y1 O20 C08 DOUB N N 9 6Y1 C08 N09 SING N N 10 6Y1 N09 C10 SING N N 11 6Y1 C14 C10 SING N N 12 6Y1 C14 C15 SING N N 13 6Y1 C10 C11 SING N N 14 6Y1 C10 C19 SING N N 15 6Y1 C11 C12 SING N N 16 6Y1 C15 C13 SING N N 17 6Y1 C15 C16 SING N N 18 6Y1 C13 C12 SING N N 19 6Y1 C12 C18 SING N N 20 6Y1 C19 C17 SING N N 21 6Y1 C16 C17 SING N N 22 6Y1 C18 C17 SING N N 23 6Y1 SE05 H1 SING N N 24 6Y1 N09 H2 SING N N 25 6Y1 C11 H3 SING N N 26 6Y1 C11 H4 SING N N 27 6Y1 C12 H5 SING N N 28 6Y1 C13 H6 SING N N 29 6Y1 C13 H7 SING N N 30 6Y1 C14 H8 SING N N 31 6Y1 C14 H9 SING N N 32 6Y1 C15 H10 SING N N 33 6Y1 C16 H11 SING N N 34 6Y1 C16 H12 SING N N 35 6Y1 C17 H13 SING N N 36 6Y1 C18 H14 SING N N 37 6Y1 C18 H15 SING N N 38 6Y1 C19 H16 SING N N 39 6Y1 C19 H17 SING N N 40 6Y1 C21 H18 SING N N 41 6Y1 C22 H19 SING N N 42 6Y1 C23 H20 SING N N 43 6Y1 C24 H21 SING N N 44 # # 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 6Y1 InChI InChI 1.03 "InChI=1S/C17H21NOSe/c19-16(14-3-1-2-4-15(14)20)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,20H,5-10H2,(H,18,19)/t11-,12+,13-,17-" 6Y1 InChIKey InChI 1.03 CBUMZOCCFOYBIQ-FBBPANFNSA-N 6Y1 SMILES_CANONICAL CACTVS 3.385 "[SeH]c1ccccc1C(=O)NC23CC4CC(CC(C4)C2)C3" 6Y1 SMILES CACTVS 3.385 "[SeH]c1ccccc1C(=O)NC23CC4CC(CC(C4)C2)C3" 6Y1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(c(c1)C(=O)NC23CC4CC(C2)CC(C4)C3)[SeH]" 6Y1 SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(c(c1)C(=O)NC23CC4CC(C2)CC(C4)C3)[SeH]" # _pdbx_chem_comp_identifier.comp_id 6Y1 _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}-(1-adamantyl)-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 6Y1 "Create component" 2016-07-21 RCSB 6Y1 "Initial release" 2017-03-29 RCSB 6Y1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6Y1 _pdbx_chem_comp_synonyms.name "Adamantyl Ebselen (open form)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##