data_A1JJ8
# 
_chem_comp.id                                    A1JJ8 
_chem_comp.name                                  "~{N}-[1-[(4-fluorophenyl)methyl]-7-methyl-indazol-3-yl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-16 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        311.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JJ8 
_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        9RTI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JJ8 C4   C1  C 0 1 Y N N N N N 40.243 -26.243 44.048 4.854  -0.106 -0.079 C4   A1JJ8 1  
A1JJ8 C5   C2  C 0 1 Y N N N N N 38.939 -26.327 43.594 3.876  0.847  -0.065 C5   A1JJ8 2  
A1JJ8 C6   C3  C 0 1 Y N N N N N 38.144 -27.391 44.017 2.534  0.460  -0.018 C6   A1JJ8 3  
A1JJ8 C7   C4  C 0 1 Y N N N N N 38.653 -28.367 44.892 2.203  -0.908 0.015  C7   A1JJ8 4  
A1JJ8 C10  C5  C 0 1 Y N N N N N 36.743 -27.780 43.836 1.265  1.190  0.010  C10  A1JJ8 5  
A1JJ8 C15  C6  C 0 1 N N N N N N 34.015 -24.778 41.880 -1.775 4.971  0.041  C15  A1JJ8 6  
A1JJ8 C17  C7  C 0 1 Y N N N N N 38.069 -31.679 45.309 -1.414 -1.895 0.046  C17  A1JJ8 7  
A1JJ8 C20  C8  C 0 1 Y N N N N N 38.972 -33.971 44.086 -4.113 -1.303 -0.061 C20  A1JJ8 8  
A1JJ8 C21  C9  C 0 1 Y N N N N N 38.978 -32.806 43.374 -3.493 -1.492 1.163  C21  A1JJ8 9  
A1JJ8 C22  C10 C 0 1 Y N N N N N 38.523 -31.655 43.995 -2.144 -1.788 1.215  C22  A1JJ8 10 
A1JJ8 C1   C11 C 0 1 N N N N N N 40.591 -29.301 46.263 2.885  -3.327 0.028  C1   A1JJ8 11 
A1JJ8 C2   C12 C 0 1 Y N N N N N 39.976 -28.275 45.348 3.222  -1.858 -0.000 C2   A1JJ8 12 
A1JJ8 C3   C13 C 0 1 Y N N N N N 40.748 -27.198 44.913 4.526  -1.456 -0.052 C3   A1JJ8 13 
A1JJ8 N8   N1  N 0 1 Y N N N N N 37.622 -29.229 45.168 0.835  -0.984 0.059  N8   A1JJ8 14 
A1JJ8 N9   N2  N 0 1 Y N N N N N 36.458 -28.856 44.518 0.302  0.308  0.054  N9   A1JJ8 15 
A1JJ8 N11  N3  N 0 1 N N N N N N 35.757 -27.248 42.989 1.112  2.581  -0.009 N11  A1JJ8 16 
A1JJ8 C12  C14 C 0 1 N N N N N N 35.894 -26.461 41.872 -0.121 3.123  0.021  C12  A1JJ8 17 
A1JJ8 O13  O1  O 0 1 N N N N N N 36.981 -26.220 41.354 -1.098 2.406  0.063  O13  A1JJ8 18 
A1JJ8 C14  C15 C 0 1 N N N N N N 34.603 -26.011 41.225 -0.286 4.621  0.001  C14  A1JJ8 19 
A1JJ8 C16  C16 C 0 1 N N N N N N 37.614 -30.421 46.012 0.056  -2.224 0.104  C16  A1JJ8 20 
A1JJ8 C18  C17 C 0 1 Y N N N N N 38.080 -32.889 45.988 -2.032 -1.707 -1.176 C18  A1JJ8 21 
A1JJ8 C19  C18 C 0 1 Y N N N N N 38.534 -34.047 45.380 -3.381 -1.412 -1.231 C19  A1JJ8 22 
A1JJ8 F23  F1  F 0 1 N N N N N N 39.456 -35.098 43.495 -5.432 -1.014 -0.113 F23  A1JJ8 23 
A1JJ8 H4   H1  H 0 1 N N N N N N 40.872 -25.426 43.725 5.891  0.192  -0.115 H4   A1JJ8 24 
A1JJ8 H5   H2  H 0 1 N N N N N N 38.543 -25.580 42.922 4.139  1.894  -0.090 H5   A1JJ8 25 
A1JJ8 H15B H3  H 0 0 N N N N N N 33.082 -24.500 41.368 -2.273 4.539  -0.827 H15B A1JJ8 26 
A1JJ8 H1   H4  H 0 1 N N N N N N 33.804 -24.991 42.938 -2.218 4.569  0.952  H1   A1JJ8 27 
A1JJ8 H15A H5  H 0 0 N N N N N N 34.733 -23.948 41.809 -1.894 6.054  0.027  H15A A1JJ8 28 
A1JJ8 H21  H6  H 0 1 N N N N N N 39.329 -32.783 42.353 -4.063 -1.408 2.076  H21  A1JJ8 29 
A1JJ8 H22  H7  H 0 1 N N N N N N 38.521 -30.723 43.449 -1.660 -1.935 2.169  H22  A1JJ8 30 
A1JJ8 H1B  H8  H 0 1 N N N N N N 40.428 -29.004 47.310 2.734  -3.645 1.060  H1B  A1JJ8 31 
A1JJ8 H1C  H9  H 0 1 N N N N N N 40.123 -30.280 46.083 1.973  -3.501 -0.543 H1C  A1JJ8 32 
A1JJ8 H1A  H10 H 0 1 N N N N N N 41.671 -29.368 46.065 3.704  -3.896 -0.412 H1A  A1JJ8 33 
A1JJ8 H3   H11 H 0 1 N N N N N N 41.767 -27.107 45.260 5.312  -2.196 -0.072 H3   A1JJ8 34 
A1JJ8 H11  H12 H 0 1 N N N N N N 34.815 -27.476 43.236 1.894  3.154  -0.043 H11  A1JJ8 35 
A1JJ8 H14  H13 H 0 1 N N N N N N 34.800 -25.786 40.167 0.157  5.023  -0.910 H14  A1JJ8 36 
A1JJ8 H141 H14 H 0 0 N N N N N N 33.871 -26.829 41.296 0.212  5.053  0.869  H141 A1JJ8 37 
A1JJ8 H16B H15 H 0 0 N N N N N N 38.282 -30.243 46.868 0.273  -2.757 1.029  H16B A1JJ8 38 
A1JJ8 H16A H16 H 0 0 N N N N N N 36.588 -30.580 46.375 0.322  -2.851 -0.747 H16A A1JJ8 39 
A1JJ8 H18  H17 H 0 1 N N N N N N 37.728 -32.928 47.008 -1.461 -1.791 -2.089 H18  A1JJ8 40 
A1JJ8 H19  H18 H 0 1 N N N N N N 38.542 -34.986 45.913 -3.864 -1.265 -2.186 H19  A1JJ8 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 
A1JJ8 C1  C2   SING N N 1  
A1JJ8 C2  C3   DOUB Y N 2  
A1JJ8 C2  C7   SING Y N 3  
A1JJ8 C3  C4   SING Y N 4  
A1JJ8 C4  C5   DOUB Y N 5  
A1JJ8 C5  C6   SING Y N 6  
A1JJ8 C6  C7   DOUB Y N 7  
A1JJ8 C6  C10  SING Y N 8  
A1JJ8 C7  N8   SING Y N 9  
A1JJ8 N8  N9   SING Y N 10 
A1JJ8 N8  C16  SING N N 11 
A1JJ8 N9  C10  DOUB Y N 12 
A1JJ8 C10 N11  SING N N 13 
A1JJ8 N11 C12  SING N N 14 
A1JJ8 C12 O13  DOUB N N 15 
A1JJ8 C12 C14  SING N N 16 
A1JJ8 C14 C15  SING N N 17 
A1JJ8 C16 C17  SING N N 18 
A1JJ8 C17 C18  DOUB Y N 19 
A1JJ8 C17 C22  SING Y N 20 
A1JJ8 C18 C19  SING Y N 21 
A1JJ8 C19 C20  DOUB Y N 22 
A1JJ8 C20 C21  SING Y N 23 
A1JJ8 C20 F23  SING N N 24 
A1JJ8 C21 C22  DOUB Y N 25 
A1JJ8 C4  H4   SING N N 26 
A1JJ8 C5  H5   SING N N 27 
A1JJ8 C15 H15B SING N N 28 
A1JJ8 C15 H1   SING N N 29 
A1JJ8 C15 H15A SING N N 30 
A1JJ8 C21 H21  SING N N 31 
A1JJ8 C22 H22  SING N N 32 
A1JJ8 C1  H1B  SING N N 33 
A1JJ8 C1  H1C  SING N N 34 
A1JJ8 C1  H1A  SING N N 35 
A1JJ8 C3  H3   SING N N 36 
A1JJ8 N11 H11  SING N N 37 
A1JJ8 C14 H14  SING N N 38 
A1JJ8 C14 H141 SING N N 39 
A1JJ8 C16 H16B SING N N 40 
A1JJ8 C16 H16A SING N N 41 
A1JJ8 C18 H18  SING N N 42 
A1JJ8 C19 H19  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 
A1JJ8 InChI            InChI                1.06  "InChI=1S/C18H18FN3O/c1-3-16(23)20-18-15-6-4-5-12(2)17(15)22(21-18)11-13-7-9-14(19)10-8-13/h4-10H,3,11H2,1-2H3,(H,20,21,23)" 
A1JJ8 InChIKey         InChI                1.06  AFOUNTVOEGAGCF-UHFFFAOYSA-N                                                                                                  
A1JJ8 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1nn(Cc2ccc(F)cc2)c3c(C)cccc13"                                                                                     
A1JJ8 SMILES           CACTVS               3.385 "CCC(=O)Nc1nn(Cc2ccc(F)cc2)c3c(C)cccc13"                                                                                     
A1JJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1c2cccc(c2n(n1)Cc3ccc(cc3)F)C"                                                                                     
A1JJ8 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1c2cccc(c2n(n1)Cc3ccc(cc3)F)C"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JJ8 
_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}-[1-[(4-fluorophenyl)methyl]-7-methyl-indazol-3-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JJ8 "Create component" 2025-07-16 PDBE 
A1JJ8 "Initial release"  2025-10-22 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JJ8 
_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               C15 
_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      ? 
# 
