data_A1JGT
# 
_chem_comp.id                                    A1JGT 
_chem_comp.name                                  "4-fluoranyl-~{N}-(3-phenoxypropyl)-~{N}-(1,2-thiazol-5-ylmethyl)-2,3-dihydroindole-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 F N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-12 
_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                        411.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGT 
_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        9RJ8 
_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 
A1JGT N1  N1  N 0 1 Y N N N N N -16.653 -3.452 -25.146 -0.851 -3.568 -1.548 N1  A1JGT 1  
A1JGT C4  C1  C 0 1 Y N N N N N -25.961 -5.240 -26.865 5.573  0.500  -0.463 C4  A1JGT 2  
A1JGT C5  C2  C 0 1 Y N N N N N -26.721 -6.003 -25.980 6.389  0.226  -1.551 C5  A1JGT 3  
A1JGT C6  C3  C 0 1 Y N N N N N -27.985 -5.566 -25.619 7.732  0.544  -1.504 C6  A1JGT 4  
A1JGT C7  C4  C 0 1 Y N N N N N -28.492 -4.388 -26.137 8.264  1.136  -0.373 C7  A1JGT 5  
A1JGT C8  C5  C 0 1 Y N N N N N -27.726 -3.632 -27.020 7.453  1.410  0.713  C8  A1JGT 6  
A1JGT C10 C6  C 0 1 N N N N N N -19.467 -6.009 -26.316 -0.644 -1.342 1.796  C10 A1JGT 7  
A1JGT C13 C7  C 0 1 Y N N N N N -16.222 -4.668 -24.902 0.247  -3.803 -0.892 C13 A1JGT 8  
A1JGT C15 C8  C 0 1 N N N N N N -22.537 -1.836 -28.996 -4.463 -0.615 0.877  C15 A1JGT 9  
A1JGT C17 C9  C 0 1 Y N N N N N -22.126 -2.384 -30.333 -4.566 0.646  0.048  C17 A1JGT 10 
A1JGT C20 C10 C 0 1 Y N N N N N -21.080 -3.753 -32.532 -4.243 3.005  -1.358 C20 A1JGT 11 
A1JGT C21 C11 C 0 1 Y N N N N N -20.865 -4.248 -31.250 -3.169 2.445  -0.700 C21 A1JGT 12 
A1JGT F   F1  F 0 1 N N N N N N -22.998 -0.791 -31.799 -6.852 0.611  -0.571 F   A1JGT 13 
A1JGT C18 C12 C 0 1 Y N N N N N -22.267 -1.910 -31.623 -5.642 1.212  -0.613 C18 A1JGT 14 
A1JGT C14 C13 C 0 1 N N N N N N -22.151 -2.935 -28.013 -2.993 -0.666 1.322  C14 A1JGT 15 
A1JGT C19 C14 C 0 1 Y N N N N N -21.795 -2.570 -32.727 -5.482 2.393  -1.317 C19 A1JGT 16 
A1JGT C16 C15 C 0 1 Y N N N N N -21.404 -3.561 -30.159 -3.322 1.254  0.013  C16 A1JGT 17 
A1JGT N2  N2  N 0 1 N N N N N N -21.270 -3.835 -28.771 -2.373 0.528  0.739  N2  A1JGT 18 
A1JGT C   C16 C 0 1 N N N N N N -20.262 -4.641 -28.233 -1.079 0.875  0.883  C   A1JGT 19 
A1JGT O   O1  O 0 1 N N N N N N -19.195 -4.740 -28.809 -0.700 1.972  0.521  O   A1JGT 20 
A1JGT N   N3  N 0 1 N N N N N N -20.524 -5.303 -27.019 -0.205 0.006  1.428  N   A1JGT 21 
A1JGT C11 C17 C 0 1 Y N N N N N -18.319 -5.202 -25.793 -0.561 -2.244 0.592  C11 A1JGT 22 
A1JGT S   S1  S 0 1 Y N N N N N -18.242 -3.493 -25.816 -1.717 -2.401 -0.674 S   A1JGT 23 
A1JGT C12 C18 C 0 1 Y N N N N N -17.084 -5.707 -25.252 0.437  -3.100 0.278  C12 A1JGT 24 
A1JGT C1  C19 C 0 1 N N N N N N -21.858 -5.506 -26.439 1.186  0.410  1.653  C1  A1JGT 25 
A1JGT C2  C20 C 0 1 N N N N N N -22.601 -6.640 -27.147 2.020  0.077  0.415  C2  A1JGT 26 
A1JGT C3  C21 C 0 1 N N N N N N -24.042 -6.716 -26.733 3.472  0.498  0.649  C3  A1JGT 27 
A1JGT O1  O2  O 0 1 N N N N N N -24.699 -5.570 -27.307 4.251  0.187  -0.507 O1  A1JGT 28 
A1JGT C9  C22 C 0 1 Y N N N N N -26.460 -4.052 -27.387 6.110  1.089  0.672  C9  A1JGT 29 
A1JGT H6  H1  H 0 1 N N N N N N -26.328 -6.926 -25.580 5.974  -0.236 -2.435 H6  A1JGT 30 
A1JGT H7  H2  H 0 1 N N N N N N -28.578 -6.148 -24.929 8.367  0.331  -2.351 H7  A1JGT 31 
A1JGT H8  H3  H 0 1 N N N N N N -29.481 -4.055 -25.857 9.315  1.383  -0.337 H8  A1JGT 32 
A1JGT H9  H4  H 0 1 N N N N N N -28.123 -2.711 -27.421 7.871  1.872  1.596  H9  A1JGT 33 
A1JGT H11 H5  H 0 1 N N N N N N -19.928 -6.520 -25.457 -0.002 -1.731 2.586  H11 A1JGT 34 
A1JGT H12 H6  H 0 1 N N N N N N -19.054 -6.757 -27.009 -1.674 -1.304 2.151  H12 A1JGT 35 
A1JGT H14 H7  H 0 1 N N N N N N -15.256 -4.853 -24.456 0.975  -4.517 -1.246 H14 A1JGT 36 
A1JGT H17 H8  H 0 1 N N N N N N -23.620 -1.648 -28.967 -5.121 -0.555 1.744  H17 A1JGT 37 
A1JGT H18 H9  H 0 1 N N N N N N -21.997 -0.904 -28.773 -4.710 -1.488 0.273  H18 A1JGT 38 
A1JGT H20 H10 H 0 1 N N N N N N -20.690 -4.289 -33.385 -4.116 3.927  -1.907 H20 A1JGT 39 
A1JGT H21 H11 H 0 1 N N N N N N -20.290 -5.150 -31.100 -2.204 2.929  -0.736 H21 A1JGT 40 
A1JGT H15 H12 H 0 1 N N N N N N -23.045 -3.473 -27.665 -2.925 -0.634 2.410  H15 A1JGT 41 
A1JGT H16 H13 H 0 1 N N N N N N -21.618 -2.511 -27.149 -2.513 -1.567 0.941  H16 A1JGT 42 
A1JGT H19 H14 H 0 1 N N N N N N -21.971 -2.186 -33.721 -6.321 2.835  -1.833 H19 A1JGT 43 
A1JGT H13 H15 H 0 1 N N N N N N -16.855 -6.756 -25.133 1.314  -3.222 0.895  H13 A1JGT 44 
A1JGT H   H16 H 0 1 N N N N N N -21.752 -5.757 -25.373 1.227  1.483  1.841  H   A1JGT 45 
A1JGT H1  H17 H 0 1 N N N N N N -22.439 -4.577 -26.541 1.585  -0.125 2.515  H1  A1JGT 46 
A1JGT H2  H18 H 0 1 N N N N N N -22.552 -6.472 -28.233 1.979  -0.996 0.227  H2  A1JGT 47 
A1JGT H3  H19 H 0 1 N N N N N N -22.111 -7.593 -26.901 1.621  0.612  -0.447 H3  A1JGT 48 
A1JGT H4  H20 H 0 1 N N N N N N -24.497 -7.643 -27.112 3.513  1.571  0.837  H4  A1JGT 49 
A1JGT H5  H21 H 0 1 N N N N N N -24.123 -6.690 -25.636 3.871  -0.037 1.511  H5  A1JGT 50 
A1JGT H10 H22 H 0 1 N N N N N N -25.866 -3.464 -28.071 5.477  1.304  1.521  H10 A1JGT 51 
# 
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 
A1JGT O   C   DOUB N N 1  
A1JGT N   C   SING N N 2  
A1JGT C1  N   SING N N 3  
A1JGT C2  C1  SING N N 4  
A1JGT C3  C2  SING N N 5  
A1JGT O1  C3  SING N N 6  
A1JGT C4  O1  SING N N 7  
A1JGT C4  C5  DOUB Y N 8  
A1JGT C5  C6  SING Y N 9  
A1JGT C6  C7  DOUB Y N 10 
A1JGT C7  C8  SING Y N 11 
A1JGT C8  C9  DOUB Y N 12 
A1JGT C9  C4  SING Y N 13 
A1JGT C10 N   SING N N 14 
A1JGT C11 C10 SING N N 15 
A1JGT C11 C12 DOUB Y N 16 
A1JGT C12 C13 SING Y N 17 
A1JGT C13 N1  DOUB Y N 18 
A1JGT N1  S   SING Y N 19 
A1JGT S   C11 SING Y N 20 
A1JGT C   N2  SING N N 21 
A1JGT N2  C14 SING N N 22 
A1JGT C14 C15 SING N N 23 
A1JGT N2  C16 SING N N 24 
A1JGT C16 C17 DOUB Y N 25 
A1JGT C15 C17 SING N N 26 
A1JGT C17 C18 SING Y N 27 
A1JGT C18 F   SING N N 28 
A1JGT C19 C18 DOUB Y N 29 
A1JGT C20 C19 SING Y N 30 
A1JGT C21 C20 DOUB Y N 31 
A1JGT C16 C21 SING Y N 32 
A1JGT C5  H6  SING N N 33 
A1JGT C6  H7  SING N N 34 
A1JGT C7  H8  SING N N 35 
A1JGT C8  H9  SING N N 36 
A1JGT C10 H11 SING N N 37 
A1JGT C10 H12 SING N N 38 
A1JGT C13 H14 SING N N 39 
A1JGT C15 H17 SING N N 40 
A1JGT C15 H18 SING N N 41 
A1JGT C20 H20 SING N N 42 
A1JGT C21 H21 SING N N 43 
A1JGT C14 H15 SING N N 44 
A1JGT C14 H16 SING N N 45 
A1JGT C19 H19 SING N N 46 
A1JGT C12 H13 SING N N 47 
A1JGT C1  H   SING N N 48 
A1JGT C1  H1  SING N N 49 
A1JGT C2  H2  SING N N 50 
A1JGT C2  H3  SING N N 51 
A1JGT C3  H4  SING N N 52 
A1JGT C3  H5  SING N N 53 
A1JGT C9  H10 SING N N 54 
# 
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 
A1JGT InChI            InChI                1.06  "InChI=1S/C22H22FN3O2S/c23-20-8-4-9-21-19(20)11-14-26(21)22(27)25(16-18-10-12-24-29-18)13-5-15-28-17-6-2-1-3-7-17/h1-4,6-10,12H,5,11,13-16H2" 
A1JGT InChIKey         InChI                1.06  WXAUFINAUCZLAN-UHFFFAOYSA-N                                                                                                                   
A1JGT SMILES_CANONICAL CACTVS               3.385 "Fc1cccc2N(CCc12)C(=O)N(CCCOc3ccccc3)Cc4sncc4"                                                                                                
A1JGT SMILES           CACTVS               3.385 "Fc1cccc2N(CCc12)C(=O)N(CCCOc3ccccc3)Cc4sncc4"                                                                                                
A1JGT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OCCCN(Cc2ccns2)C(=O)N3CCc4c3cccc4F"                                                                                                
A1JGT SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OCCCN(Cc2ccns2)C(=O)N3CCc4c3cccc4F"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1JGT 
_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        "4-fluoranyl-~{N}-(3-phenoxypropyl)-~{N}-(1,2-thiazol-5-ylmethyl)-2,3-dihydroindole-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JGT "Create component" 2025-06-12 PDBE 
A1JGT "Initial release"  2025-07-09 RCSB 
# 
