data_A1JGI
# 
_chem_comp.id                                    A1JGI 
_chem_comp.name                                  "(2~{R})-2-[2-(benzotriazol-1-yl)ethanoyl-methyl-amino]-2-(3-fluorophenyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 F N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-11 
_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                        341.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGI 
_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        9RID 
_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 
A1JGI N1  N1  N 0 1 N N N N N N -21.623 -6.744 -31.996 2.861  -2.748 1.525  N1  A1JGI 1  
A1JGI C7  C1  C 0 1 Y N N N N N -23.326 -1.425 -31.433 4.565  1.681  0.496  C7  A1JGI 2  
A1JGI C8  C2  C 0 1 Y N N N N N -22.454 -2.380 -30.989 3.380  1.039  0.813  C8  A1JGI 3  
A1JGI N2  N2  N 0 1 Y N N N N N -19.152 -4.513 -26.488 -2.676 0.809  -0.769 N2  A1JGI 4  
A1JGI C9  C3  C 0 1 N N N N N N -20.500 -4.662 -28.554 -0.455 -0.030 -0.267 C9  A1JGI 5  
A1JGI O1  O1  O 0 1 N N N N N N -19.474 -4.955 -29.184 -0.712 0.264  0.882  O1  A1JGI 6  
A1JGI C1  C4  C 0 1 N N R N N N -21.831 -4.766 -30.588 1.728  -0.811 0.484  C1  A1JGI 7  
A1JGI C5  C5  C 0 1 Y N N N N N -24.903 -3.045 -32.111 5.011  0.030  -1.181 C5  A1JGI 8  
A1JGI C6  C6  C 0 1 Y N N N N N -24.551 -1.712 -31.988 5.379  1.177  -0.504 C6  A1JGI 9  
A1JGI N3  N3  N 0 1 Y N N N N N -18.290 -3.462 -26.448 -2.941 2.176  -0.602 N3  A1JGI 10 
A1JGI C4  C7  C 0 1 Y N N N N N -24.039 -4.043 -31.670 3.830  -0.614 -0.859 C4  A1JGI 11 
A1JGI C3  C8  C 0 1 Y N N N N N -22.801 -3.717 -31.118 3.014  -0.108 0.135  C3  A1JGI 12 
A1JGI C2  C9  C 0 1 N N N N N N -22.241 -6.202 -30.961 1.982  -2.291 0.610  C2  A1JGI 13 
A1JGI N4  N4  N 0 1 Y N N N N N -17.139 -3.873 -25.963 -4.094 2.324  -0.051 N4  A1JGI 14 
A1JGI N   N5  N 0 1 N N N N N N -21.721 -4.630 -29.129 0.740  -0.574 -0.572 N   A1JGI 15 
A1JGI F   F1  F 0 1 N N N N N N -22.922 -0.133 -31.372 4.924  2.803  1.158  F   A1JGI 16 
A1JGI O   O2  O 0 1 N N N N N N -23.129 -6.777 -30.325 1.396  -3.071 -0.110 O   A1JGI 17 
A1JGI C   C10 C 0 1 N N N N N N -22.973 -4.373 -28.425 1.051  -0.929 -1.959 C   A1JGI 18 
A1JGI C10 C11 C 0 1 N N N N N N -20.477 -4.368 -27.050 -1.471 0.214  -1.353 C10 A1JGI 19 
A1JGI C12 C12 C 0 1 Y N N N N N -18.550 -5.635 -25.994 -3.767 0.136  -0.272 C12 A1JGI 20 
A1JGI C13 C13 C 0 1 Y N N N N N -18.956 -6.959 -25.875 -4.102 -1.209 -0.155 C13 A1JGI 21 
A1JGI C14 C14 C 0 1 Y N N N N N -18.006 -7.886 -25.449 -5.308 -1.565 0.406  C14 A1JGI 22 
A1JGI C15 C15 C 0 1 Y N N N N N -16.706 -7.484 -25.127 -6.191 -0.591 0.854  C15 A1JGI 23 
A1JGI C16 C16 C 0 1 Y N N N N N -16.329 -6.149 -25.217 -5.881 0.734  0.747  C16 A1JGI 24 
A1JGI C11 C17 C 0 1 Y N N N N N -17.260 -5.220 -25.667 -4.660 1.123  0.181  C11 A1JGI 25 
A1JGI H1  H1  H 0 1 N N N N N N -21.869 -7.665 -32.299 3.330  -2.124 2.101  H1  A1JGI 26 
A1JGI H2  H2  H 0 1 N N N N N N -20.910 -6.233 -32.476 3.022  -3.701 1.609  H2  A1JGI 27 
A1JGI H3  H3  H 0 1 N N N N N N -21.511 -2.098 -30.545 2.743  1.434  1.590  H3  A1JGI 28 
A1JGI H4  H4  H 0 1 N N N N N N -20.845 -4.572 -31.035 1.348  -0.426 1.430  H4  A1JGI 29 
A1JGI H5  H5  H 0 1 N N N N N N -25.852 -3.312 -32.551 5.645  -0.364 -1.961 H5  A1JGI 30 
A1JGI H6  H6  H 0 1 N N N N N N -25.215 -0.926 -32.316 6.301  1.680  -0.756 H6  A1JGI 31 
A1JGI H7  H7  H 0 1 N N N N N N -24.330 -5.079 -31.756 3.543  -1.511 -1.389 H7  A1JGI 32 
A1JGI H8  H8  H 0 1 N N N N N N -22.777 -4.289 -27.346 0.655  -1.921 -2.177 H8  A1JGI 33 
A1JGI H9  H9  H 0 1 N N N N N N -23.414 -3.434 -28.791 0.596  -0.201 -2.631 H9  A1JGI 34 
A1JGI H10 H10 H 0 1 N N N N N N -23.673 -5.202 -28.607 2.131  -0.929 -2.100 H10 A1JGI 35 
A1JGI H11 H11 H 0 1 N N N N N N -20.822 -3.336 -26.885 -1.727 -0.732 -1.830 H11 A1JGI 36 
A1JGI H12 H12 H 0 1 N N N N N N -21.157 -5.067 -26.541 -1.053 0.894  -2.095 H12 A1JGI 37 
A1JGI H13 H13 H 0 1 N N N N N N -19.968 -7.258 -26.104 -3.419 -1.970 -0.502 H13 A1JGI 38 
A1JGI H14 H14 H 0 1 N N N N N N -18.278 -8.928 -25.367 -5.569 -2.609 0.498  H14 A1JGI 39 
A1JGI H15 H15 H 0 1 N N N N N N -15.985 -8.221 -24.804 -7.133 -0.885 1.291  H15 A1JGI 40 
A1JGI H16 H16 H 0 1 N N N N N N -15.331 -5.839 -24.942 -6.576 1.481  1.099  H16 A1JGI 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 
A1JGI C5  C6  DOUB Y N 1  
A1JGI C5  C4  SING Y N 2  
A1JGI N1  C2  SING N N 3  
A1JGI C6  C7  SING Y N 4  
A1JGI C4  C3  DOUB Y N 5  
A1JGI C7  F   SING N N 6  
A1JGI C7  C8  DOUB Y N 7  
A1JGI C3  C8  SING Y N 8  
A1JGI C3  C1  SING N N 9  
A1JGI C2  C1  SING N N 10 
A1JGI C2  O   DOUB N N 11 
A1JGI C1  N   SING N N 12 
A1JGI O1  C9  DOUB N N 13 
A1JGI N   C9  SING N N 14 
A1JGI N   C   SING N N 15 
A1JGI C9  C10 SING N N 16 
A1JGI C10 N2  SING N N 17 
A1JGI N2  N3  SING Y N 18 
A1JGI N2  C12 SING Y N 19 
A1JGI N3  N4  DOUB Y N 20 
A1JGI C12 C13 DOUB Y N 21 
A1JGI C12 C11 SING Y N 22 
A1JGI N4  C11 SING Y N 23 
A1JGI C13 C14 SING Y N 24 
A1JGI C11 C16 DOUB Y N 25 
A1JGI C14 C15 DOUB Y N 26 
A1JGI C16 C15 SING Y N 27 
A1JGI N1  H1  SING N N 28 
A1JGI N1  H2  SING N N 29 
A1JGI C8  H3  SING N N 30 
A1JGI C1  H4  SING N N 31 
A1JGI C5  H5  SING N N 32 
A1JGI C6  H6  SING N N 33 
A1JGI C4  H7  SING N N 34 
A1JGI C   H8  SING N N 35 
A1JGI C   H9  SING N N 36 
A1JGI C   H10 SING N N 37 
A1JGI C10 H11 SING N N 38 
A1JGI C10 H12 SING N N 39 
A1JGI C13 H13 SING N N 40 
A1JGI C14 H14 SING N N 41 
A1JGI C15 H15 SING N N 42 
A1JGI C16 H16 SING N N 43 
# 
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 
A1JGI InChI            InChI                1.06  "InChI=1S/C17H16FN5O2/c1-22(16(17(19)25)11-5-4-6-12(18)9-11)15(24)10-23-14-8-3-2-7-13(14)20-21-23/h2-9,16H,10H2,1H3,(H2,19,25)/t16-/m1/s1" 
A1JGI InChIKey         InChI                1.06  ULGRLEZJIFPGJR-MRXNPFEDSA-N                                                                                                                
A1JGI SMILES_CANONICAL CACTVS               3.385 "CN([C@@H](C(N)=O)c1cccc(F)c1)C(=O)Cn2nnc3ccccc23"                                                                                         
A1JGI SMILES           CACTVS               3.385 "CN([CH](C(N)=O)c1cccc(F)c1)C(=O)Cn2nnc3ccccc23"                                                                                           
A1JGI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN([C@H](c1cccc(c1)F)C(=O)N)C(=O)Cn2c3ccccc3nn2"                                                                                          
A1JGI SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C(c1cccc(c1)F)C(=O)N)C(=O)Cn2c3ccccc3nn2"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JGI 
_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        "(2~{R})-2-[2-(benzotriazol-1-yl)ethanoyl-methyl-amino]-2-(3-fluorophenyl)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 
A1JGI "Create component" 2025-06-11 PDBE 
A1JGI "Initial release"  2025-07-09 RCSB 
# 
