data_A1BNN
# 
_chem_comp.id                                    A1BNN 
_chem_comp.name                                  N-phenyl-6-selanylhexanamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N O Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-06 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        270.229 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BNN 
_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        9MQP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BNN C13  C1  C  0 1 Y N N N N N -15.857 15.334 46.718 5.863  -1.644 -0.293 C13  A1BNN 1  
A1BNN C02  C2  C  0 1 N N N N N N -15.091 16.251 35.777 -4.081 0.826  -0.122 C02  A1BNN 2  
A1BNN C03  C3  C  0 1 N N N N N N -14.945 17.190 36.962 -2.768 0.047  -0.011 C03  A1BNN 3  
A1BNN C04  C4  C  0 1 N N N N N N -14.937 16.383 38.253 -1.590 1.005  -0.202 C04  A1BNN 4  
A1BNN C05  C5  C  0 1 N N N N N N -15.799 16.898 39.387 -0.278 0.226  -0.091 C05  A1BNN 5  
A1BNN C06  C6  C  0 1 N N N N N N -15.809 15.886 40.520 0.901  1.184  -0.282 C06  A1BNN 6  
A1BNN C07  C7  C  0 1 N N N N N N -15.843 16.496 41.925 2.194  0.417  -0.173 C07  A1BNN 7  
A1BNN C09  C8  C  0 1 Y N N N N N -16.165 15.989 44.429 4.571  0.368  -0.111 C09  A1BNN 8  
A1BNN C10  C9  C  0 1 Y N N N N N -16.524 17.257 44.846 5.659  1.012  0.463  C10  A1BNN 9  
A1BNN C11  C10 C  0 1 Y N N N N N -16.545 17.564 46.188 6.841  0.325  0.662  C11  A1BNN 10 
A1BNN C12  C11 C  0 1 Y N N N N N -16.217 16.603 47.121 6.945  -1.000 0.279  C12  A1BNN 11 
A1BNN C14  C12 C  0 1 Y N N N N N -15.833 15.031 45.371 4.677  -0.964 -0.489 C14  A1BNN 12 
A1BNN N08  N1  N  0 1 N N N N N N -16.113 15.603 43.033 3.371  1.059  -0.308 N08  A1BNN 13 
A1BNN O15  O1  O  0 1 N N N N N N -15.658 17.646 42.081 2.175  -0.777 0.037  O15  A1BNN 14 
A1BNN SE01 SE1 SE 0 0 N N N N N N -14.540 17.099 34.123 -5.590 -0.401 0.122  SE01 A1BNN 15 
A1BNN H131 H1  H  0 0 N N N N N N -15.596 14.584 47.450 5.948  -2.679 -0.591 H131 A1BNN 16 
A1BNN H021 H2  H  0 0 N N N N N N -16.145 15.948 35.689 -4.112 1.597  0.647  H021 A1BNN 17 
A1BNN H022 H3  H  0 0 N N N N N N -14.467 15.361 35.947 -4.146 1.290  -1.106 H022 A1BNN 18 
A1BNN H032 H4  H  0 0 N N N N N N -14.001 17.748 36.873 -2.703 -0.417 0.972  H032 A1BNN 19 
A1BNN H031 H5  H  0 0 N N N N N N -15.789 17.896 36.976 -2.737 -0.725 -0.780 H031 A1BNN 20 
A1BNN H042 H6  H  0 0 N N N N N N -15.278 15.366 38.011 -1.655 1.469  -1.186 H042 A1BNN 21 
A1BNN H041 H7  H  0 0 N N N N N N -13.899 16.345 38.615 -1.621 1.776  0.567  H041 A1BNN 22 
A1BNN H051 H8  H  0 0 N N N N N N -15.392 17.852 39.752 -0.213 -0.238 0.892  H051 A1BNN 23 
A1BNN H052 H9  H  0 0 N N N N N N -16.826 17.052 39.025 -0.247 -0.545 -0.860 H052 A1BNN 24 
A1BNN H061 H10 H  0 0 N N N N N N -16.698 15.249 40.402 0.836  1.648  -1.266 H061 A1BNN 25 
A1BNN H062 H11 H  0 0 N N N N N N -14.902 15.269 40.436 0.870  1.956  0.487  H062 A1BNN 26 
A1BNN H101 H12 H  0 0 N N N N N N -16.789 18.009 44.117 5.580  2.048  0.758  H101 A1BNN 27 
A1BNN H111 H13 H  0 0 N N N N N N -16.818 18.558 46.510 7.687  0.825  1.109  H111 A1BNN 28 
A1BNN H121 H14 H  0 0 N N N N N N -16.242 16.845 48.173 7.872  -1.533 0.428  H121 A1BNN 29 
A1BNN H141 H15 H  0 0 N N N N N N -15.553 14.039 45.050 3.833  -1.468 -0.937 H141 A1BNN 30 
A1BNN H081 H16 H  0 0 N N N N N N -16.277 14.641 42.817 3.386  2.000  -0.542 H081 A1BNN 31 
A1BNN H011 H17 H  0 0 N N N N N N -14.698 16.159 33.017 -6.796 0.578  -0.026 H011 A1BNN 32 
# 
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 
A1BNN C02  SE01 SING N N 1  
A1BNN C03  C02  SING N N 2  
A1BNN C04  C03  SING N N 3  
A1BNN C05  C04  SING N N 4  
A1BNN C06  C05  SING N N 5  
A1BNN C07  C06  SING N N 6  
A1BNN C09  N08  SING N N 7  
A1BNN C10  C09  DOUB Y N 8  
A1BNN C11  C10  SING Y N 9  
A1BNN C12  C11  DOUB Y N 10 
A1BNN C13  C12  SING Y N 11 
A1BNN C14  C13  DOUB Y N 12 
A1BNN N08  C07  SING N N 13 
A1BNN O15  C07  DOUB N N 14 
A1BNN C09  C14  SING Y N 15 
A1BNN C13  H131 SING N N 16 
A1BNN C02  H021 SING N N 17 
A1BNN C02  H022 SING N N 18 
A1BNN C03  H032 SING N N 19 
A1BNN C03  H031 SING N N 20 
A1BNN C04  H042 SING N N 21 
A1BNN C04  H041 SING N N 22 
A1BNN C05  H051 SING N N 23 
A1BNN C05  H052 SING N N 24 
A1BNN C06  H061 SING N N 25 
A1BNN C06  H062 SING N N 26 
A1BNN C10  H101 SING N N 27 
A1BNN C11  H111 SING N N 28 
A1BNN C12  H121 SING N N 29 
A1BNN C14  H141 SING N N 30 
A1BNN N08  H081 SING N N 31 
A1BNN SE01 H011 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 
A1BNN SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1)CCCCC[SeH]"                                                                          
A1BNN InChI            InChI                1.06    "InChI=1S/C12H17NOSe/c14-12(9-5-2-6-10-15)13-11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,13,14)" 
A1BNN InChIKey         InChI                1.06    NPWVHJITGKXRDX-UHFFFAOYSA-N                                                                         
A1BNN SMILES_CANONICAL CACTVS               3.385   "[SeH]CCCCCC(=O)Nc1ccccc1"                                                                          
A1BNN SMILES           CACTVS               3.385   "[SeH]CCCCCC(=O)Nc1ccccc1"                                                                          
A1BNN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)NC(=O)CCCCC[SeH]"                                                                        
A1BNN SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)NC(=O)CCCCC[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 
A1BNN "SYSTEMATIC NAME" ACDLabs              14.52   N-phenyl-6-selanylhexanamide       
A1BNN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-phenyl-6-selanyl-hexanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BNN "Create component" 2025-01-06 RCSB 
A1BNN "Initial release"  2025-03-05 RCSB 
# 
