data_A1JF7
# 
_chem_comp.id                                    A1JF7 
_chem_comp.name                                  "~{N}-(4-bromanyl-3-nitro-phenyl)-2-(1,2,3-triazol-1-yl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 Br N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-10 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        326.106 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JF7 
_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        9RHS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JF7 C10  C1  C  0  1 N N N N N N -19.682 -5.313 -26.032 3.920  1.280  0.592  C10  A1JF7 1  
A1JF7 N12  N1  N  0  1 Y N N N N N -17.663 -3.883 -26.097 4.737  -1.020 0.360  N12  A1JF7 2  
A1JF7 C15  C2  C  0  1 Y N N N N N -17.455 -5.819 -25.133 5.875  0.427  -0.732 C15  A1JF7 3  
A1JF7 C17  C3  C  0  1 Y N N N N N -22.126 -3.671 -31.663 -2.465 0.606  -0.035 C17  A1JF7 4  
A1JF7 O01  O1  O  -1 1 N N N N N N -24.918 -2.019 -32.023 -1.058 -2.619 0.617  O01  A1JF7 5  
A1JF7 N02  N2  N  1  1 N N N N N N -23.607 -1.804 -31.371 -1.897 -1.777 0.353  N02  A1JF7 6  
A1JF7 C03  C4  C  0  1 Y N N N N N -22.763 -2.858 -30.766 -1.511 -0.351 0.264  C03  A1JF7 7  
A1JF7 C04  C5  C  0  1 Y N N N N N -22.476 -3.058 -29.432 -0.200 0.024  0.480  C04  A1JF7 8  
A1JF7 C05  C6  C  0  1 Y N N N N N -21.610 -4.096 -29.108 0.162  1.362  0.396  C05  A1JF7 9  
A1JF7 C06  C7  C  0  1 Y N N N N N -21.022 -4.932 -30.083 -0.797 2.320  0.095  C06  A1JF7 10 
A1JF7 C07  C8  C  0  1 Y N N N N N -21.281 -4.720 -31.398 -2.108 1.940  -0.119 C07  A1JF7 11 
A1JF7 N08  N3  N  0  1 N N N N N N -21.270 -4.384 -27.745 1.490  1.745  0.614  N08  A1JF7 12 
A1JF7 C09  C9  C  0  1 N N N N N N -19.967 -5.009 -27.508 2.496  0.924  0.250  C09  A1JF7 13 
A1JF7 N11  N4  N  0  1 Y N N N N N -18.306 -5.010 -25.735 4.818  0.236  0.092  N11  A1JF7 14 
A1JF7 N13  N5  N  0  1 Y N N N N N -16.378 -4.021 -25.709 5.677  -1.663 -0.238 N13  A1JF7 15 
A1JF7 C14  C10 C  0  1 Y N N N N N -16.274 -5.161 -25.062 6.418  -0.796 -0.937 C14  A1JF7 16 
A1JF7 O16  O2  O  0  1 N N N N N N -19.176 -5.259 -28.424 2.255  -0.101 -0.351 O16  A1JF7 17 
A1JF7 BR18 BR1 BR 0  0 N N N N N N -22.556 -3.243 -33.451 -4.259 0.089  -0.338 BR18 A1JF7 18 
A1JF7 O19  O3  O  0  1 N N N N N N -23.050 -0.753 -31.374 -3.054 -2.108 0.163  O19  A1JF7 19 
A1JF7 H102 H1  H  0  0 N N N N N N -19.874 -6.378 -25.834 4.177  2.233  0.128  H102 A1JF7 20 
A1JF7 H101 H2  H  0  0 N N N N N N -20.338 -4.698 -25.398 4.025  1.362  1.673  H101 A1JF7 21 
A1JF7 H151 H3  H  0  0 N N N N N N -17.661 -6.814 -24.767 6.216  1.366  -1.142 H151 A1JF7 22 
A1JF7 H041 H5  H  0  0 N N N N N N -22.909 -2.431 -28.667 0.544  -0.723 0.713  H041 A1JF7 23 
A1JF7 H061 H6  H  0  0 N N N N N N -20.368 -5.738 -29.783 -0.519 3.362  0.030  H061 A1JF7 24 
A1JF7 H071 H7  H  0  0 N N N N N N -20.854 -5.332 -32.179 -2.854 2.685  -0.352 H071 A1JF7 25 
A1JF7 H081 H8  H  0  0 N N N N N N -21.893 -4.168 -26.993 1.687  2.600  1.026  H081 A1JF7 26 
A1JF7 H141 H9  H  0  0 N N N N N N -15.389 -5.515 -24.555 7.280  -1.026 -1.545 H141 A1JF7 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 
A1JF7 N02  O01  SING N N 1  
A1JF7 C05  C04  SING Y N 2  
A1JF7 C07  C06  SING Y N 3  
A1JF7 C06  C05  DOUB Y N 4  
A1JF7 N08  C05  SING N N 5  
A1JF7 C09  N08  SING N N 6  
A1JF7 N11  C10  SING N N 7  
A1JF7 N12  N11  SING Y N 8  
A1JF7 N13  N12  DOUB Y N 9  
A1JF7 C14  N13  SING Y N 10 
A1JF7 C15  C14  DOUB Y N 11 
A1JF7 C10  C09  SING N N 12 
A1JF7 O16  C09  DOUB N N 13 
A1JF7 C04  C03  DOUB Y N 14 
A1JF7 C17  C03  SING Y N 15 
A1JF7 BR18 C17  SING N N 16 
A1JF7 C03  N02  SING N N 17 
A1JF7 O19  N02  DOUB N N 18 
A1JF7 C07  C17  DOUB Y N 19 
A1JF7 N11  C15  SING Y N 20 
A1JF7 C10  H102 SING N N 21 
A1JF7 C10  H101 SING N N 22 
A1JF7 C15  H151 SING N N 23 
A1JF7 C04  H041 SING N N 24 
A1JF7 C06  H061 SING N N 25 
A1JF7 C07  H071 SING N N 26 
A1JF7 N08  H081 SING N N 27 
A1JF7 C14  H141 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 
A1JF7 InChI            InChI                1.06  "InChI=1S/C10H8BrN5O3/c11-8-2-1-7(5-9(8)16(18)19)13-10(17)6-15-4-3-12-14-15/h1-5H,6H2,(H,13,17)" 
A1JF7 InChIKey         InChI                1.06  JWYPHVGKUYHWNL-UHFFFAOYSA-N                                                                      
A1JF7 SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1cc(NC(=O)Cn2ccnn2)ccc1Br"                                                         
A1JF7 SMILES           CACTVS               3.385 "[O-][N+](=O)c1cc(NC(=O)Cn2ccnn2)ccc1Br"                                                         
A1JF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=O)Cn2ccnn2)[N+](=O)[O-])Br"                                                       
A1JF7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=O)Cn2ccnn2)[N+](=O)[O-])Br"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JF7 
_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}-(4-bromanyl-3-nitro-phenyl)-2-(1,2,3-triazol-1-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JF7 "Create component" 2025-06-10 PDBE 
A1JF7 "Initial release"  2025-07-09 RCSB 
# 
