data_A1JJQ
# 
_chem_comp.id                                    A1JJQ 
_chem_comp.name                                  "~{N}-[1-[(4-fluorophenyl)methyl]-7-methyl-indazol-3-yl]prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 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                     2025-07-08 
_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                        309.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JJQ 
_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                              ? 
# 
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 
A1JJQ C1   C1  C 0 1 N N N N N N 40.253 -29.091 46.190 2.773  3.378  0.047  C1   A1JJQ 1  
A1JJQ C2   C2  C 0 1 Y N N N N N 39.606 -28.178 45.180 3.149  1.919  -0.004 C2   A1JJQ 2  
A1JJQ C3   C3  C 0 1 Y N N N N N 40.313 -27.079 44.697 4.464  1.553  -0.071 C3   A1JJQ 3  
A1JJQ C7   C4  C 0 1 Y N N N N N 38.306 -28.375 44.694 2.158  0.941  0.023  C7   A1JJQ 4  
A1JJQ C10  C5  C 0 1 Y N N N N N 36.383 -28.015 43.542 1.278  -1.182 0.013  C10  A1JJQ 5  
A1JJQ C12  C6  C 0 1 N N N N N N 35.416 -26.771 41.503 -0.055 -3.151 0.024  C12  A1JJQ 6  
A1JJQ C14  C7  C 0 1 N N N N N N 34.111 -26.467 40.849 -0.177 -4.617 -0.010 C14  A1JJQ 7  
A1JJQ C15  C8  C 0 1 N N N N N N 33.070 -27.290 40.890 -1.378 -5.186 0.032  C15  A1JJQ 8  
A1JJQ C16  C9  C 0 1 N N N N N N 37.371 -30.404 45.956 -0.023 2.197  0.157  C16  A1JJQ 9  
A1JJQ C19  C10 C 0 1 Y N N N N N 39.174 -32.936 43.754 -3.425 1.344  -1.241 C19  A1JJQ 10 
A1JJQ C20  C11 C 0 1 Y N N N N N 38.952 -34.074 44.480 -4.162 1.163  -0.083 C20  A1JJQ 11 
A1JJQ C21  C12 C 0 1 Y N N N N N 38.239 -34.083 45.645 -3.557 1.317  1.153  C21  A1JJQ 12 
A1JJQ C22  C13 C 0 1 Y N N N N N 37.721 -32.885 46.107 -2.218 1.651  1.229  C22  A1JJQ 13 
A1JJQ C4   C14 C 0 1 Y N N N N N 39.759 -26.208 43.771 4.827  0.213  -0.119 C4   A1JJQ 14 
A1JJQ C5   C15 C 0 1 Y N N N N N 38.472 -26.407 43.298 3.877  -0.766 -0.100 C5   A1JJQ 15 
A1JJQ C6   C16 C 0 1 Y N N N N N 37.738 -27.500 43.753 2.525  -0.417 -0.026 C6   A1JJQ 16 
A1JJQ N8   N1  N 0 1 Y N N N N N 37.344 -29.308 44.988 0.789  0.979  0.090  N8   A1JJQ 17 
A1JJQ N9   N2  N 0 1 Y N N N N N 36.171 -29.076 44.276 0.292  -0.327 0.086  N9   A1JJQ 18 
A1JJQ N11  N3  N 0 1 N N N N N N 35.386 -27.571 42.649 1.162  -2.575 -0.019 N11  A1JJQ 19 
A1JJQ O13  O1  O 0 1 N N N N N N 36.500 -26.434 41.000 -1.054 -2.460 0.090  O13  A1JJQ 20 
A1JJQ C17  C17 C 0 1 Y N N N N N 37.919 -31.701 45.409 -1.483 1.832  0.072  C17  A1JJQ 21 
A1JJQ C18  C18 C 0 1 Y N N N N N 38.652 -31.745 44.228 -2.085 1.673  -1.162 C18  A1JJQ 22 
A1JJQ F23  F1  F 0 1 N N N N N N 39.471 -35.246 44.027 -5.471 0.836  -0.159 F23  A1JJQ 23 
A1JJQ H1B  H1  H 0 1 N N N N N N 40.033 -28.730 47.205 2.539  3.728  -0.958 H1B  A1JJQ 24 
A1JJQ H1A  H2  H 0 1 N N N N N N 39.857 -30.110 46.069 1.901  3.506  0.689  H1A  A1JJQ 25 
A1JJQ H1C  H3  H 0 1 N N N N N N 41.342 -29.099 46.032 3.607  3.954  0.448  H1C  A1JJQ 26 
A1JJQ H3   H4  H 0 1 N N N N N N 41.317 -26.901 45.052 5.229  2.315  -0.087 H3   A1JJQ 27 
A1JJQ H14  H5  H 0 1 N N N N N N 34.008 -25.533 40.317 0.710  -5.231 -0.069 H14  A1JJQ 28 
A1JJQ H15A H6  H 0 0 N N N N N N 32.148 -27.019 40.398 -2.265 -4.571 0.091  H15A A1JJQ 29 
A1JJQ H15B H7  H 0 0 N N N N N N 33.146 -28.231 41.415 -1.468 -6.261 0.007  H15B A1JJQ 30 
A1JJQ H16A H8  H 0 0 N N N N N N 37.997 -30.097 46.807 0.169  2.711  1.099  H16A A1JJQ 31 
A1JJQ H16B H9  H 0 0 N N N N N N 36.343 -30.583 46.303 0.236  2.853  -0.674 H16B A1JJQ 32 
A1JJQ H19  H10 H 0 1 N N N N N N 39.741 -32.966 42.836 -3.895 1.223  -2.205 H19  A1JJQ 33 
A1JJQ H21  H11 H 0 1 N N N N N N 38.083 -35.001 46.192 -4.131 1.176  2.057  H21  A1JJQ 34 
A1JJQ H22  H12 H 0 1 N N N N N N 37.153 -32.871 47.026 -1.746 1.772  2.193  H22  A1JJQ 35 
A1JJQ H4   H13 H 0 1 N N N N N N 40.336 -25.367 43.415 5.872  -0.056 -0.171 H4   A1JJQ 36 
A1JJQ H5   H14 H 0 1 N N N N N N 38.042 -25.721 42.583 4.167  -1.806 -0.137 H5   A1JJQ 37 
A1JJQ H11  H15 H 0 1 N N N N N N 34.469 -27.895 42.884 1.958  -3.126 -0.072 H11  A1JJQ 38 
A1JJQ H18  H16 H 0 1 N N N N N N 38.817 -30.834 43.671 -1.509 1.810  -2.065 H18  A1JJQ 39 
# 
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 
A1JJQ C1  C2   SING N N 1  
A1JJQ C2  C3   DOUB Y N 2  
A1JJQ C3  C4   SING Y N 3  
A1JJQ C4  C5   DOUB Y N 4  
A1JJQ C5  C6   SING Y N 5  
A1JJQ C6  C7   DOUB Y N 6  
A1JJQ C7  N8   SING Y N 7  
A1JJQ N8  N9   SING Y N 8  
A1JJQ N9  C10  DOUB Y N 9  
A1JJQ C10 N11  SING N N 10 
A1JJQ N11 C12  SING N N 11 
A1JJQ C12 O13  DOUB N N 12 
A1JJQ C12 C14  SING N N 13 
A1JJQ C14 C15  DOUB N N 14 
A1JJQ N8  C16  SING N N 15 
A1JJQ C16 C17  SING N N 16 
A1JJQ C17 C18  DOUB Y N 17 
A1JJQ C18 C19  SING Y N 18 
A1JJQ C19 C20  DOUB Y N 19 
A1JJQ C20 C21  SING Y N 20 
A1JJQ C21 C22  DOUB Y N 21 
A1JJQ C20 F23  SING N N 22 
A1JJQ C7  C2   SING Y N 23 
A1JJQ C10 C6   SING Y N 24 
A1JJQ C22 C17  SING Y N 25 
A1JJQ C1  H1B  SING N N 26 
A1JJQ C1  H1A  SING N N 27 
A1JJQ C1  H1C  SING N N 28 
A1JJQ C3  H3   SING N N 29 
A1JJQ C14 H14  SING N N 30 
A1JJQ C15 H15A SING N N 31 
A1JJQ C15 H15B SING N N 32 
A1JJQ C16 H16A SING N N 33 
A1JJQ C16 H16B SING N N 34 
A1JJQ C19 H19  SING N N 35 
A1JJQ C21 H21  SING N N 36 
A1JJQ C22 H22  SING N N 37 
A1JJQ C4  H4   SING N N 38 
A1JJQ C5  H5   SING N N 39 
A1JJQ N11 H11  SING N N 40 
A1JJQ C18 H18  SING N N 41 
# 
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 
A1JJQ InChI            InChI                1.06  "InChI=1S/C18H16FN3O/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/h3-10H,1,11H2,2H3,(H,20,21,23)" 
A1JJQ InChIKey         InChI                1.06  GYEFUDDVJWTYEA-UHFFFAOYSA-N                                                                                                
A1JJQ SMILES_CANONICAL CACTVS               3.385 "Cc1cccc2c(NC(=O)C=C)nn(Cc3ccc(F)cc3)c12"                                                                                  
A1JJQ SMILES           CACTVS               3.385 "Cc1cccc2c(NC(=O)C=C)nn(Cc3ccc(F)cc3)c12"                                                                                  
A1JJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc2c1n(nc2NC(=O)C=C)Cc3ccc(cc3)F"                                                                                    
A1JJQ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc2c1n(nc2NC(=O)C=C)Cc3ccc(cc3)F"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JJQ 
_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]prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JJQ "Create component" 2025-07-08 PDBE 
A1JJQ "Initial release"  2025-10-22 RCSB 
# 
