data_A1JF8
# 
_chem_comp.id                                    A1JF8 
_chem_comp.name                                  "~{N}-(5-cyclopentyl-1~{H}-pyrazol-3-yl)-4-fluoranyl-2-nitro-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 F N4 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                        318.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JF8 
_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        9RHT 
_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 
A1JF8 C10  C1  C 0  1 N N N N N N -19.622 -5.833 -27.354 0.971  0.315  -0.172 C10  A1JF8 1  
A1JF8 C15  C2  C 0  1 Y N N N N N -23.368 -4.169 -29.172 -3.217 0.256  0.248  C15  A1JF8 2  
A1JF8 C17  C3  C 0  1 N N N N N N -25.424 -3.530 -30.860 -5.485 -0.701 0.743  C17  A1JF8 3  
A1JF8 C20  C4  C 0  1 N N N N N N -23.397 -2.300 -30.789 -5.086 0.359  -1.418 C20  A1JF8 4  
A1JF8 C21  C5  C 0  1 Y N N N N N -22.104 -4.705 -28.924 -1.917 0.070  -0.075 C21  A1JF8 5  
A1JF8 O01  O1  O -1 1 N N N N N N -16.039 -4.213 -25.758 3.346  -2.978 0.346  O01  A1JF8 6  
A1JF8 N02  N1  N 1  1 N N N N N N -17.284 -4.747 -25.802 2.644  -1.985 0.278  N02  A1JF8 7  
A1JF8 C03  C6  C 0  1 Y N N N N N -17.463 -6.161 -25.844 3.254  -0.664 0.010  C03  A1JF8 8  
A1JF8 C04  C7  C 0  1 Y N N N N N -16.542 -6.970 -25.195 4.625  -0.531 -0.027 C04  A1JF8 9  
A1JF8 C05  C8  C 0  1 Y N N N N N -16.725 -8.345 -25.201 5.198  0.706  -0.278 C05  A1JF8 10 
A1JF8 C06  C9  C 0  1 Y N N N N N -17.816 -8.907 -25.888 4.396  1.817  -0.493 C06  A1JF8 11 
A1JF8 C07  C10 C 0  1 Y N N N N N -18.736 -8.076 -26.562 3.023  1.695  -0.458 C07  A1JF8 12 
A1JF8 F08  F1  F 0  1 N N N N N N -15.835 -9.155 -24.534 6.543  0.831  -0.313 F08  A1JF8 13 
A1JF8 C09  C11 C 0  1 Y N N N N N -18.579 -6.682 -26.530 2.441  0.451  -0.211 C09  A1JF8 14 
A1JF8 N11  N2  N 0  1 N N N N N N -21.006 -5.838 -26.878 0.243  1.096  0.651  N11  A1JF8 15 
A1JF8 C12  C12 C 0  1 Y N N N N N -22.114 -5.158 -27.596 -1.151 0.967  0.687  C12  A1JF8 16 
A1JF8 N13  N3  N 0  1 Y N N N N N -23.331 -4.934 -27.080 -1.970 1.663  1.440  N13  A1JF8 17 
A1JF8 N14  N4  N 0  1 Y N N N N N -24.100 -4.320 -28.065 -3.277 1.231  1.179  N14  A1JF8 18 
A1JF8 C16  C13 C 0  1 N N N N N N -23.791 -3.574 -30.544 -4.391 -0.490 -0.333 C16  A1JF8 19 
A1JF8 C18  C14 C 0  1 N N N N N N -25.488 -2.913 -32.100 -6.767 -0.889 -0.105 C18  A1JF8 20 
A1JF8 C19  C15 C 0  1 N N N N N N -24.200 -1.949 -32.139 -6.597 0.105  -1.273 C19  A1JF8 21 
A1JF8 O22  O2  O 0  1 N N N N N N -19.311 -5.273 -28.389 0.416  -0.498 -0.887 O22  A1JF8 22 
A1JF8 O23  O3  O 0  1 N N N N N N -18.247 -4.070 -25.825 1.439  -2.080 0.431  O23  A1JF8 23 
A1JF8 H171 H1  H 0  0 N N N N N N -25.958 -2.942 -30.099 -5.279 -1.594 1.334  H171 A1JF8 24 
A1JF8 H172 H2  H 0  0 N N N N N N -25.846 -4.545 -30.902 -5.569 0.175  1.386  H172 A1JF8 25 
A1JF8 H202 H3  H 0  0 N N N N N N -22.310 -2.242 -30.945 -4.868 1.415  -1.262 H202 A1JF8 26 
A1JF8 H201 H4  H 0  0 N N N N N N -23.686 -1.628 -29.967 -4.748 0.050  -2.407 H201 A1JF8 27 
A1JF8 H211 H5  H 0  0 N N N N N N -21.279 -4.760 -29.619 -1.536 -0.641 -0.793 H211 A1JF8 28 
A1JF8 H041 H6  H 0  0 N N N N N N -15.692 -6.534 -24.691 5.255  -1.393 0.140  H041 A1JF8 29 
A1JF8 H061 H7  H 0  0 N N N N N N -17.950 -9.979 -25.900 4.847  2.778  -0.688 H061 A1JF8 30 
A1JF8 H071 H8  H 0  0 N N N N N N -19.562 -8.513 -27.103 2.399  2.560  -0.630 H071 A1JF8 31 
A1JF8 H111 H9  H 0  0 N N N N N N -21.216 -6.322 -26.029 0.685  1.747  1.218  H111 A1JF8 32 
A1JF8 H141 H10 H 0  0 N N N N N N -25.053 -4.036 -27.960 -4.084 1.574  1.594  H141 A1JF8 33 
A1JF8 H161 H11 H 0  0 N N N N N N -23.364 -4.233 -31.314 -4.070 -1.447 -0.744 H161 A1JF8 34 
A1JF8 H182 H12 H 0  0 N N N N N N -26.414 -2.328 -32.195 -6.830 -1.911 -0.480 H182 A1JF8 35 
A1JF8 H181 H13 H 0  0 N N N N N N -25.440 -3.658 -32.908 -7.652 -0.643 0.481  H181 A1JF8 36 
A1JF8 H191 H14 H 0  0 N N N N N N -23.583 -2.159 -33.025 -7.112 1.038  -1.047 H191 A1JF8 37 
A1JF8 H192 H15 H 0  0 N N N N N N -24.505 -0.892 -32.147 -6.992 -0.328 -2.192 H192 A1JF8 38 
# 
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 
A1JF8 C19 C18  SING N N 1  
A1JF8 C19 C20  SING N N 2  
A1JF8 C18 C17  SING N N 3  
A1JF8 C17 C16  SING N N 4  
A1JF8 C20 C16  SING N N 5  
A1JF8 C16 C15  SING N N 6  
A1JF8 C15 C21  DOUB Y N 7  
A1JF8 C15 N14  SING Y N 8  
A1JF8 C21 C12  SING Y N 9  
A1JF8 O22 C10  DOUB N N 10 
A1JF8 N14 N13  SING Y N 11 
A1JF8 C12 N13  DOUB Y N 12 
A1JF8 C12 N11  SING N N 13 
A1JF8 C10 N11  SING N N 14 
A1JF8 C10 C09  SING N N 15 
A1JF8 C07 C09  DOUB Y N 16 
A1JF8 C07 C06  SING Y N 17 
A1JF8 C09 C03  SING Y N 18 
A1JF8 C06 C05  DOUB Y N 19 
A1JF8 C03 N02  SING N N 20 
A1JF8 C03 C04  DOUB Y N 21 
A1JF8 O23 N02  DOUB N N 22 
A1JF8 N02 O01  SING N N 23 
A1JF8 C05 C04  SING Y N 24 
A1JF8 C05 F08  SING N N 25 
A1JF8 C17 H171 SING N N 26 
A1JF8 C17 H172 SING N N 27 
A1JF8 C20 H202 SING N N 28 
A1JF8 C20 H201 SING N N 29 
A1JF8 C21 H211 SING N N 30 
A1JF8 C04 H041 SING N N 31 
A1JF8 C06 H061 SING N N 32 
A1JF8 C07 H071 SING N N 33 
A1JF8 N11 H111 SING N N 34 
A1JF8 N14 H141 SING N N 35 
A1JF8 C16 H161 SING N N 36 
A1JF8 C18 H182 SING N N 37 
A1JF8 C18 H181 SING N N 38 
A1JF8 C19 H191 SING N N 39 
A1JF8 C19 H192 SING N N 40 
# 
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 
A1JF8 InChI            InChI                1.06  "InChI=1S/C15H15FN4O3/c16-10-5-6-11(13(7-10)20(22)23)15(21)17-14-8-12(18-19-14)9-3-1-2-4-9/h5-9H,1-4H2,(H2,17,18,19,21)" 
A1JF8 InChIKey         InChI                1.06  CQBSPGYQXPGRJJ-UHFFFAOYSA-N                                                                                              
A1JF8 SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1cc(F)ccc1C(=O)Nc2cc([nH]n2)C3CCCC3"                                                                       
A1JF8 SMILES           CACTVS               3.385 "[O-][N+](=O)c1cc(F)ccc1C(=O)Nc2cc([nH]n2)C3CCCC3"                                                                       
A1JF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)[N+](=O)[O-])C(=O)Nc2cc([nH]n2)C3CCCC3"                                                                     
A1JF8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)[N+](=O)[O-])C(=O)Nc2cc([nH]n2)C3CCCC3"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JF8 
_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}-(5-cyclopentyl-1~{H}-pyrazol-3-yl)-4-fluoranyl-2-nitro-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 
A1JF8 "Create component" 2025-06-10 PDBE 
A1JF8 "Initial release"  2025-07-09 RCSB 
# 
