data_A1EF7
# 
_chem_comp.id                                    A1EF7 
_chem_comp.name                                  "N-(2-methoxyphenyl)-2-selanyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N O2 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        306.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EF7 
_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        9KNB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EF7 C10  C1  C  0 1 Y N N N N N 14.658 12.058 10.229 -2.276 0.146  0.361  C10  A1EF7 1  
A1EF7 C17  C2  C  0 1 N N N N N N 17.346 14.033 8.998  -4.778 -2.187 -0.968 C17  A1EF7 2  
A1EF7 C15  C3  C  0 1 Y N N N N N 15.895 12.648 10.262 -3.470 -0.396 -0.113 C15  A1EF7 3  
A1EF7 C14  C4  C  0 1 Y N N N N N 16.868 12.128 11.080 -4.602 0.398  -0.195 C14  A1EF7 4  
A1EF7 C02  C5  C  0 1 Y N N N N N 10.837 12.460 6.994  2.545  -0.426 -0.016 C02  A1EF7 5  
A1EF7 C03  C6  C  0 1 Y N N N N N 9.994  13.238 6.211  3.662  -1.236 -0.016 C03  A1EF7 6  
A1EF7 C04  C7  C  0 1 Y N N N N N 9.970  14.630 6.405  3.535  -2.594 0.218  C04  A1EF7 7  
A1EF7 C05  C8  C  0 1 Y N N N N N 10.770 15.226 7.367  2.289  -3.148 0.454  C05  A1EF7 8  
A1EF7 C06  C9  C  0 1 Y N N N N N 11.598 14.423 8.137  1.165  -2.349 0.456  C06  A1EF7 9  
A1EF7 C07  C10 C  0 1 Y N N N N N 11.648 13.036 7.957  1.286  -0.978 0.221  C07  A1EF7 10 
A1EF7 C08  C11 C  0 1 N N N N N N 12.568 12.147 8.834  0.085  -0.116 0.222  C08  A1EF7 11 
A1EF7 C11  C12 C  0 1 Y N N N N N 14.328 10.952 11.009 -2.229 1.478  0.747  C11  A1EF7 12 
A1EF7 C12  C13 C  0 1 Y N N N N N 15.300 10.417 11.820 -3.364 2.263  0.661  C12  A1EF7 13 
A1EF7 C13  C14 C  0 1 Y N N N N N 16.549 11.018 11.857 -4.547 1.724  0.192  C13  A1EF7 14 
A1EF7 N09  N1  N  0 1 N N N N N N 13.735 12.749 9.364  -1.130 -0.652 0.451  N09  A1EF7 15 
A1EF7 O16  O1  O  0 1 N N N N N N 16.060 13.766 9.445  -3.522 -1.700 -0.493 O16  A1EF7 16 
A1EF7 O18  O2  O  0 1 N N N N N N 12.399 11.007 9.129  0.194  1.077  0.017  O18  A1EF7 17 
A1EF7 SE01 SE1 SE 0 0 N N N N N N 10.970 10.528 6.840  2.728  1.499  -0.340 SE01 A1EF7 18 
A1EF7 H1   H1  H  0 1 N N N N N N 17.336 14.935 8.368  -4.682 -3.239 -1.238 H1   A1EF7 19 
A1EF7 H2   H2  H  0 1 N N N N N N 18.008 14.196 9.861  -5.529 -2.080 -0.185 H2   A1EF7 20 
A1EF7 H3   H3  H  0 1 N N N N N N 17.714 13.179 8.410  -5.083 -1.614 -1.844 H3   A1EF7 21 
A1EF7 H4   H4  H  0 1 N N N N N N 17.853 12.568 11.119 -5.528 -0.020 -0.562 H4   A1EF7 22 
A1EF7 H5   H5  H  0 1 N N N N N N 9.365  12.779 5.463  4.637  -0.810 -0.199 H5   A1EF7 23 
A1EF7 H6   H6  H  0 1 N N N N N N 9.320  15.242 5.797  4.412  -3.224 0.216  H6   A1EF7 24 
A1EF7 H7   H7  H  0 1 N N N N N N 10.749 16.296 7.514  2.197  -4.209 0.636  H7   A1EF7 25 
A1EF7 H8   H8  H  0 1 N N N N N N 12.219 14.879 8.894  0.193  -2.783 0.640  H8   A1EF7 26 
A1EF7 H9   H9  H  0 1 N N N N N N 13.336 10.527 10.977 -1.306 1.901  1.115  H9   A1EF7 27 
A1EF7 H10  H10 H  0 1 N N N N N N 15.094 9.542  12.419 -3.326 3.299  0.963  H10  A1EF7 28 
A1EF7 H11  H11 H  0 1 N N N N N N 17.303 10.609 12.514 -5.431 2.341  0.127  H11  A1EF7 29 
A1EF7 H12  H12 H  0 1 N N N N N N 13.928 13.701 9.126  -1.210 -1.592 0.679  H12  A1EF7 30 
A1EF7 H13  H13 H  0 1 N N N N N N 11.944 10.028 7.806  2.935  2.027  1.113  H13  A1EF7 31 
# 
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 
A1EF7 C03  C04 DOUB Y N 1  
A1EF7 C03  C02 SING Y N 2  
A1EF7 C04  C05 SING Y N 3  
A1EF7 SE01 C02 SING N N 4  
A1EF7 C02  C07 DOUB Y N 5  
A1EF7 C05  C06 DOUB Y N 6  
A1EF7 C07  C06 SING Y N 7  
A1EF7 C07  C08 SING N N 8  
A1EF7 C08  O18 DOUB N N 9  
A1EF7 C08  N09 SING N N 10 
A1EF7 C17  O16 SING N N 11 
A1EF7 N09  C10 SING N N 12 
A1EF7 O16  C15 SING N N 13 
A1EF7 C10  C15 DOUB Y N 14 
A1EF7 C10  C11 SING Y N 15 
A1EF7 C15  C14 SING Y N 16 
A1EF7 C11  C12 DOUB Y N 17 
A1EF7 C14  C13 DOUB Y N 18 
A1EF7 C12  C13 SING Y N 19 
A1EF7 C17  H1  SING N N 20 
A1EF7 C17  H2  SING N N 21 
A1EF7 C17  H3  SING N N 22 
A1EF7 C14  H4  SING N N 23 
A1EF7 C03  H5  SING N N 24 
A1EF7 C04  H6  SING N N 25 
A1EF7 C05  H7  SING N N 26 
A1EF7 C06  H8  SING N N 27 
A1EF7 C11  H9  SING N N 28 
A1EF7 C12  H10 SING N N 29 
A1EF7 C13  H11 SING N N 30 
A1EF7 N09  H12 SING N N 31 
A1EF7 SE01 H13 SING N N 32 
# 
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 
A1EF7 InChI            InChI                1.06  "InChI=1S/C14H13NO2Se/c1-17-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)18/h2-9,18H,1H3,(H,15,16)" 
A1EF7 InChIKey         InChI                1.06  DGVCWDGVOWMWNP-UHFFFAOYSA-N                                                                       
A1EF7 SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1NC(=O)c2ccccc2[SeH]"                                                                   
A1EF7 SMILES           CACTVS               3.385 "COc1ccccc1NC(=O)c2ccccc2[SeH]"                                                                   
A1EF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1NC(=O)c2ccccc2[SeH]"                                                                   
A1EF7 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccccc1NC(=O)c2ccccc2[SeH]"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EF7 
_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}-(2-methoxyphenyl)-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 
A1EF7 "Create component" 2024-11-22 PDBC 
A1EF7 "Initial release"  2025-11-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EF7 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               SE01 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
