data_A1JJK
# 
_chem_comp.id                                    A1JJK 
_chem_comp.name                                  "2-ethylsulfanyl-~{N}-[1-[(4-fluorophenyl)methyl]indazol-3-yl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 F N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-04 
_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                        343.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JJK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9RUR 
_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 
A1JJK C4   C1  C 0 1 Y N N N N N -11.882 -24.582 -40.290 1.592  -1.946 0.425  C4   A1JJK 1  
A1JJK C5   C2  C 0 1 Y N N N N N -12.875 -25.560 -40.146 0.414  -2.368 -0.221 C5   A1JJK 2  
A1JJK C6   C3  C 0 1 Y N N N N N -13.273 -25.948 -38.868 0.414  -3.562 -0.948 C6   A1JJK 3  
A1JJK C7   C4  C 0 1 Y N N N N N -13.200 -25.942 -41.525 -0.598 -1.352 0.066  C7   A1JJK 4  
A1JJK C10  C5  C 0 1 N N N N N N -10.747 -23.522 -42.307 2.238  0.033  1.845  C10  A1JJK 5  
A1JJK C13  C6  C 0 1 Y N N N N N -12.494 -20.277 -41.364 3.056  3.181  -0.073 C13  A1JJK 6  
A1JJK C15  C7  C 0 1 Y N N N N N -10.240 -19.773 -42.016 4.780  1.567  -0.486 C15  A1JJK 7  
A1JJK C21  C8  C 0 1 N N N N N N -15.966 -28.504 -42.025 -4.185 -0.363 -0.514 C21  A1JJK 8  
A1JJK C1   C9  C 0 1 Y N N N N N -12.676 -25.365 -37.760 1.556  -4.306 -1.026 C1   A1JJK 9  
A1JJK C2   C10 C 0 1 Y N N N N N -11.691 -24.400 -37.913 2.717  -3.889 -0.388 C2   A1JJK 10 
A1JJK C3   C11 C 0 1 Y N N N N N -11.284 -24.000 -39.177 2.741  -2.728 0.332  C3   A1JJK 11 
A1JJK N8   N1  N 0 1 Y N N N N N -12.491 -25.264 -42.384 -0.039 -0.434 0.810  N8   A1JJK 12 
A1JJK N9   N2  N 0 1 Y N N N N N -11.677 -24.423 -41.632 1.299  -0.762 1.050  N9   A1JJK 13 
A1JJK C11  C12 C 0 1 Y N N N N N -11.011 -22.060 -42.034 2.945  1.018  0.950  C11  A1JJK 14 
A1JJK C12  C13 C 0 1 Y N N N N N -12.252 -21.620 -41.594 2.408  2.277  0.748  C12  A1JJK 15 
A1JJK C14  C14 C 0 1 Y N N N N N -11.476 -19.390 -41.585 4.241  2.826  -0.693 C14  A1JJK 16 
A1JJK C16  C15 C 0 1 Y N N N N N -10.013 -21.119 -42.241 4.135  0.667  0.340  C16  A1JJK 17 
A1JJK F17  F1  F 0 1 N N N N N N -11.723 -18.063 -41.423 4.872  3.707  -1.500 F17  A1JJK 18 
A1JJK N18  N3  N 0 1 N N N N N N -14.140 -26.880 -41.983 -1.926 -1.360 -0.377 N18  A1JJK 19 
A1JJK C19  C16 C 0 1 N N N N N N -15.216 -27.398 -41.315 -2.756 -0.354 -0.037 C19  A1JJK 20 
A1JJK O20  O1  O 0 1 N N N N N N -15.653 -26.907 -40.283 -2.352 0.558  0.654  O20  A1JJK 21 
A1JJK H6   H1  H 0 1 N N N N N N -14.041 -26.697 -38.741 -0.485 -3.894 -1.446 H6   A1JJK 22 
A1JJK H10A H2  H 0 0 N N N N N N -9.727  -23.759 -41.970 1.693  0.573  2.619  H10A A1JJK 23 
A1JJK H10B H3  H 0 0 N N N N N N -10.824 -23.692 -43.391 2.971  -0.626 2.309  H10B A1JJK 24 
A1JJK H13  H15 H 0 1 N N N N N N -13.460 -19.938 -41.020 2.634  4.162  -0.233 H13  A1JJK 25 
A1JJK H15  H16 H 0 1 N N N N N N -9.459  -19.045 -42.177 5.709  1.293  -0.963 H15  A1JJK 26 
A1JJK H21A H6  H 0 0 N N N N N N -16.932 -28.371 -42.534 -4.205 -0.363 -1.604 H21A A1JJK 27 
A1JJK H21B H17 H 0 0 N N N N N N -15.517 -29.460 -42.334 -4.687 -1.256 -0.141 H21B A1JJK 28 
A1JJK H1   H18 H 0 1 N N N N N N -12.981 -25.665 -36.768 1.557  -5.227 -1.591 H1   A1JJK 29 
A1JJK H2   H10 H 0 1 N N N N N N -11.237 -23.956 -37.039 3.611  -4.490 -0.460 H2   A1JJK 30 
A1JJK H3   H11 H 0 1 N N N N N N -10.516 -23.250 -39.295 3.651  -2.414 0.823  H3   A1JJK 31 
A1JJK H12  H12 H 0 1 N N N N N N -13.042 -22.338 -41.428 1.484  2.553  1.233  H12  A1JJK 32 
A1JJK H16  H13 H 0 1 N N N N N N -9.041  -21.443 -42.584 4.559  -0.311 0.508  H16  A1JJK 33 
A1JJK H18  H14 H 0 1 N N N N N N -14.006 -27.212 -42.917 -2.248 -2.089 -0.929 H18  A1JJK 34 
A1JJK S1   S1  S 0 1 N Y N N N N ?       ?       ?       -5.039 1.113  0.106  S1   A1JJK 35 
A1JJK C9   C18 C 0 1 N Y N N N N ?       ?       ?       -6.715 0.926  -0.562 C9   A1JJK 36 
A1JJK C17  C17 C 0 1 N Y N N N N ?       ?       ?       -7.575 2.112  -0.121 C17  A1JJK 37 
A1JJK H4   H4  H 0 1 N Y N N N N ?       ?       ?       -6.671 0.893  -1.650 H4   A1JJK 38 
A1JJK H5   H5  H 0 1 N Y N N N N ?       ?       ?       -7.153 0.000  -0.188 H5   A1JJK 39 
A1JJK H7   H7  H 0 1 N Y N N N N ?       ?       ?       -7.619 2.144  0.967  H7   A1JJK 40 
A1JJK H8   H8  H 0 1 N Y N N N N ?       ?       ?       -7.136 3.037  -0.495 H8   A1JJK 41 
A1JJK H9   H9  H 0 1 N Y N N N N ?       ?       ?       -8.582 1.999  -0.522 H9   A1JJK 42 
# 
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 
A1JJK C1  C2   DOUB Y N 1  
A1JJK C1  C6   SING Y N 2  
A1JJK C2  C3   SING Y N 3  
A1JJK C3  C4   DOUB Y N 4  
A1JJK C4  C5   SING Y N 5  
A1JJK C4  N9   SING Y N 6  
A1JJK C5  C6   DOUB Y N 7  
A1JJK C5  C7   SING Y N 8  
A1JJK C7  N8   DOUB Y N 9  
A1JJK C7  N18  SING N N 10 
A1JJK N8  N9   SING Y N 11 
A1JJK N9  C10  SING N N 12 
A1JJK C10 C11  SING N N 13 
A1JJK C11 C12  DOUB Y N 14 
A1JJK C11 C16  SING Y N 15 
A1JJK C12 C13  SING Y N 16 
A1JJK C13 C14  DOUB Y N 17 
A1JJK C14 C15  SING Y N 18 
A1JJK C14 F17  SING N N 19 
A1JJK C15 C16  DOUB Y N 20 
A1JJK N18 C19  SING N N 21 
A1JJK C19 O20  DOUB N N 22 
A1JJK C19 C21  SING N N 23 
A1JJK C6  H6   SING N N 24 
A1JJK C10 H10A SING N N 25 
A1JJK C10 H10B SING N N 26 
A1JJK C13 H13  SING N N 27 
A1JJK C15 H15  SING N N 28 
A1JJK C21 H21A SING N N 29 
A1JJK C21 H21B SING N N 30 
A1JJK C1  H1   SING N N 31 
A1JJK C2  H2   SING N N 32 
A1JJK C3  H3   SING N N 33 
A1JJK C12 H12  SING N N 34 
A1JJK C16 H16  SING N N 35 
A1JJK N18 H18  SING N N 36 
A1JJK C21 S1   SING N N 37 
A1JJK S1  C9   SING N N 38 
A1JJK C9  C17  SING N N 39 
A1JJK C9  H4   SING N N 40 
A1JJK C9  H5   SING N N 41 
A1JJK C17 H7   SING N N 42 
A1JJK C17 H8   SING N N 43 
A1JJK C17 H9   SING N N 44 
# 
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 
A1JJK InChI            InChI                1.06  "InChI=1S/C18H18FN3OS/c1-2-24-12-17(23)20-18-15-5-3-4-6-16(15)22(21-18)11-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,21,23)" 
A1JJK InChIKey         InChI                1.06  NOBRUCRPWOWGNN-UHFFFAOYSA-N                                                                                                       
A1JJK SMILES_CANONICAL CACTVS               3.385 "CCSCC(=O)Nc1nn(Cc2ccc(F)cc2)c3ccccc13"                                                                                           
A1JJK SMILES           CACTVS               3.385 "CCSCC(=O)Nc1nn(Cc2ccc(F)cc2)c3ccccc13"                                                                                           
A1JJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCSCC(=O)Nc1c2ccccc2n(n1)Cc3ccc(cc3)F"                                                                                           
A1JJK SMILES           "OpenEye OEToolkits" 2.0.7 "CCSCC(=O)Nc1c2ccccc2n(n1)Cc3ccc(cc3)F"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1JJK 
_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-ethylsulfanyl-~{N}-[1-[(4-fluorophenyl)methyl]indazol-3-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 
A1JJK "Create component" 2025-07-04 PDBE 
A1JJK "Modify PCM"       2025-07-04 PDBE 
A1JJK "Modify atom id"   2025-10-16 PDBE 
A1JJK "Initial release"  2025-10-22 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JJK 
_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               C21 
_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      ? 
# 
