data_A1JGS
# 
_chem_comp.id                                    A1JGS 
_chem_comp.name                                  "4-fluoranyl-~{N}-(pyridin-3-ylmethyl)-2,3-dihydroindole-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 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                     2025-06-12 
_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                        271.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGS 
_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        9RJ7 
_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 
A1JGS C10  C1  C 0 1 Y N N N N N -17.561 -6.490 -25.640 4.292  -0.016 1.257  C10  A1JGS 1  
A1JGS C13  C2  C 0 1 Y N N N N N -20.279 -4.853 -31.735 -2.871 -1.612 0.061  C13  A1JGS 2  
A1JGS C15  C3  C 0 1 Y N N N N N -21.218 -3.510 -33.530 -5.077 -0.682 0.107  C15  A1JGS 3  
A1JGS C20  C4  C 0 1 N N N N N N -22.290 -3.344 -28.890 -0.877 1.514  -0.144 C20  A1JGS 4  
A1JGS O01  O1  O 0 1 N N N N N N -19.318 -5.586 -29.071 -0.121 -1.995 -0.132 O01  A1JGS 5  
A1JGS C02  C5  C 0 1 N N N N N N -20.238 -4.977 -28.559 0.069  -0.794 -0.093 C02  A1JGS 6  
A1JGS N03  N1  N 0 1 N N N N N N -20.545 -4.975 -27.148 1.327  -0.312 -0.061 N03  A1JGS 7  
A1JGS C04  C6  C 0 1 N N N N N N -19.812 -5.797 -26.224 2.463  -1.232 0.038  C04  A1JGS 8  
A1JGS C05  C7  C 0 1 Y N N N N N -18.392 -5.437 -25.944 3.747  -0.445 0.056  C05  A1JGS 9  
A1JGS C06  C8  C 0 1 Y N N N N N -17.945 -4.111 -25.926 4.398  -0.141 -1.125 C06  A1JGS 10 
A1JGS N07  N2  N 0 1 Y N N N N N -16.671 -3.827 -25.665 5.523  0.548  -1.118 N07  A1JGS 11 
A1JGS C08  C9  C 0 1 Y N N N N N -15.895 -4.823 -25.372 6.069  0.971  0.005  C08  A1JGS 12 
A1JGS C09  C10 C 0 1 Y N N N N N -16.265 -6.168 -25.354 5.475  0.706  1.224  C09  A1JGS 13 
A1JGS N11  N3  N 0 1 N N N N N N -21.144 -4.160 -29.336 -0.978 0.054  -0.083 N11  A1JGS 14 
A1JGS C12  C11 C 0 1 Y N N N N N -21.044 -4.055 -30.826 -2.321 -0.331 -0.011 C12  A1JGS 15 
A1JGS C14  C12 C 0 1 Y N N N N N -20.358 -4.549 -33.090 -4.239 -1.781 0.120  C14  A1JGS 16 
A1JGS C16  C13 C 0 1 Y N N N N N -22.021 -2.770 -32.625 -4.539 0.593  0.046  C16  A1JGS 17 
A1JGS F17  F1  F 0 1 N N N N N N -22.867 -1.785 -33.043 -5.355 1.670  0.034  F17  A1JGS 18 
A1JGS C18  C14 C 0 1 Y N N N N N -21.947 -3.062 -31.256 -3.168 0.765  -0.018 C18  A1JGS 19 
A1JGS C19  C15 C 0 1 N N N N N N -22.651 -2.456 -30.058 -2.329 2.021  -0.103 C19  A1JGS 20 
A1JGS H101 H1  H 0 0 N N N N N N -17.913 -7.511 -25.628 3.803  -0.235 2.195  H101 A1JGS 21 
A1JGS H131 H2  H 0 0 N N N N N N -19.661 -5.664 -31.381 -2.223 -2.476 0.067  H131 A1JGS 22 
A1JGS H151 H3  H 0 0 N N N N N N -21.262 -3.276 -34.583 -6.147 -0.816 0.152  H151 A1JGS 23 
A1JGS H202 H4  H 0 0 N N N N N N -22.008 -2.734 -28.019 -0.321 1.891  0.714  H202 A1JGS 24 
A1JGS H201 H5  H 0 0 N N N N N N -23.139 -3.991 -28.625 -0.396 1.823  -1.072 H201 A1JGS 25 
A1JGS H031 H6  H 0 0 N N N N N N -21.281 -4.391 -26.807 1.481  0.645  -0.104 H031 A1JGS 26 
A1JGS H041 H7  H 0 0 N N N N N N -20.351 -5.773 -25.265 2.380  -1.813 0.957  H041 A1JGS 27 
A1JGS H042 H8  H 0 0 N N N N N N -19.818 -6.822 -26.622 2.461  -1.906 -0.819 H042 A1JGS 28 
A1JGS H061 H9  H 0 0 N N N N N N -18.641 -3.310 -26.126 3.980  -0.472 -2.065 H061 A1JGS 29 
A1JGS H081 H10 H 0 0 N N N N N N -14.871 -4.591 -25.119 6.991  1.532  -0.029 H081 A1JGS 30 
A1JGS H091 H11 H 0 0 N N N N N N -15.543 -6.937 -25.119 5.925  1.060  2.140  H091 A1JGS 31 
A1JGS H141 H12 H 0 0 N N N N N N -19.767 -5.102 -33.805 -4.656 -2.775 0.175  H141 A1JGS 32 
A1JGS H191 H13 H 0 0 N N N N N N -22.299 -1.429 -29.884 -2.489 2.645  0.777  H191 A1JGS 33 
A1JGS H192 H14 H 0 0 N N N N N N -23.740 -2.449 -30.214 -2.564 2.575  -1.011 H192 A1JGS 34 
# 
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 
A1JGS C02 O01  DOUB N N 1  
A1JGS C04 N03  SING N N 2  
A1JGS C05 C04  SING N N 3  
A1JGS C06 C05  DOUB Y N 4  
A1JGS N07 C06  SING Y N 5  
A1JGS C08 N07  DOUB Y N 6  
A1JGS C09 C08  SING Y N 7  
A1JGS C10 C09  DOUB Y N 8  
A1JGS N03 C02  SING N N 9  
A1JGS N11 C02  SING N N 10 
A1JGS C12 N11  SING N N 11 
A1JGS C13 C12  DOUB Y N 12 
A1JGS C14 C13  SING Y N 13 
A1JGS C15 C14  DOUB Y N 14 
A1JGS C16 C15  SING Y N 15 
A1JGS F17 C16  SING N N 16 
A1JGS C18 C16  DOUB Y N 17 
A1JGS C19 C18  SING N N 18 
A1JGS C20 C19  SING N N 19 
A1JGS C05 C10  SING Y N 20 
A1JGS N11 C20  SING N N 21 
A1JGS C12 C18  SING Y N 22 
A1JGS C10 H101 SING N N 23 
A1JGS C13 H131 SING N N 24 
A1JGS C15 H151 SING N N 25 
A1JGS C20 H202 SING N N 26 
A1JGS C20 H201 SING N N 27 
A1JGS N03 H031 SING N N 28 
A1JGS C04 H041 SING N N 29 
A1JGS C04 H042 SING N N 30 
A1JGS C06 H061 SING N N 31 
A1JGS C08 H081 SING N N 32 
A1JGS C09 H091 SING N N 33 
A1JGS C14 H141 SING N N 34 
A1JGS C19 H191 SING N N 35 
A1JGS C19 H192 SING N N 36 
# 
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 
A1JGS InChI            InChI                1.06  "InChI=1S/C15H14FN3O/c16-13-4-1-5-14-12(13)6-8-19(14)15(20)18-10-11-3-2-7-17-9-11/h1-5,7,9H,6,8,10H2,(H,18,20)" 
A1JGS InChIKey         InChI                1.06  DGFUELLQAAIEAI-UHFFFAOYSA-N                                                                                     
A1JGS SMILES_CANONICAL CACTVS               3.385 "Fc1cccc2N(CCc12)C(=O)NCc3cccnc3"                                                                               
A1JGS SMILES           CACTVS               3.385 "Fc1cccc2N(CCc12)C(=O)NCc3cccnc3"                                                                               
A1JGS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)F)CCN2C(=O)NCc3cccnc3"                                                                             
A1JGS SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)F)CCN2C(=O)NCc3cccnc3"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1JGS 
_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}-(pyridin-3-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 
A1JGS "Create component" 2025-06-12 PDBE 
A1JGS "Initial release"  2025-07-09 RCSB 
# 
