data_A1JGO
# 
_chem_comp.id                                    A1JGO 
_chem_comp.name                                  "1-(benzimidazol-1-yl)-3-[(4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-thiochromen-4-yl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 F N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-12 
_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                        342.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGO 
_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        9RJ0 
_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 
A1JGO N1  N1  N 0 1 N N N N N N -20.077 -4.231 -26.923 1.550  -0.859 0.402  N1  A1JGO 1  
A1JGO N3  N2  N 0 1 Y N N N N N -16.715 -3.737 -25.766 3.942  0.620  -1.736 N3  A1JGO 2  
A1JGO C4  C1  C 0 1 Y N N N N N -22.130 -1.625 -31.681 -2.281 2.442  0.248  C4  A1JGO 3  
A1JGO C5  C2  C 0 1 Y N N N N N -22.341 -1.968 -32.984 -3.640 2.654  0.410  C5  A1JGO 4  
A1JGO C6  C3  C 0 1 Y N N N N N -22.472 -3.305 -33.294 -4.503 1.581  0.369  C6  A1JGO 5  
A1JGO C7  C4  C 0 1 Y N N N N N -22.369 -4.269 -32.294 -4.022 0.287  0.165  C7  A1JGO 6  
A1JGO C8  C5  C 0 1 N N N N N N -23.627 -6.406 -31.404 -4.232 -2.415 -0.520 C8  A1JGO 7  
A1JGO C10 C6  C 0 1 Y N N N N N -18.176 -5.489 -26.022 3.968  -0.312 0.279  C10 A1JGO 8  
A1JGO C13 C7  C 0 1 Y N N N N N -16.405 -7.422 -25.207 6.682  0.039  0.702  C13 A1JGO 9  
A1JGO C15 C8  C 0 1 Y N N N N N -16.894 -5.111 -25.607 4.763  0.305  -0.701 C15 A1JGO 10 
A1JGO F   F1  F 0 1 N N N N N N -21.985 -0.316 -31.382 -1.424 3.485  0.294  F   A1JGO 11 
A1JGO C3  C9  C 0 1 Y N N N N N -22.056 -2.538 -30.661 -1.803 1.164  0.045  C3  A1JGO 12 
A1JGO C2  C10 C 0 1 Y N N N N N -22.159 -3.895 -30.965 -2.668 0.074  -0.013 C2  A1JGO 13 
A1JGO S   S1  S 0 1 N N N N N N -22.586 -5.929 -32.811 -5.192 -1.034 0.164  S   A1JGO 14 
A1JGO C9  C11 C 0 1 N N N N N N -23.284 -5.907 -30.001 -2.882 -2.433 0.204  C9  A1JGO 15 
A1JGO C1  C12 C 0 1 N N S N N N -22.044 -5.017 -29.949 -2.041 -1.264 -0.278 C1  A1JGO 16 
A1JGO N   N3  N 0 1 N N N N N N -21.616 -4.495 -28.650 -0.740 -1.313 0.394  N   A1JGO 17 
A1JGO C   C13 C 0 1 N N N N N N -20.305 -4.505 -28.274 0.353  -0.814 -0.216 C   A1JGO 18 
A1JGO O   O1  O 0 1 N N N N N N -19.392 -4.719 -29.091 0.259  -0.322 -1.324 O   A1JGO 19 
A1JGO N2  N4  N 0 1 Y N N N N N -18.794 -4.291 -26.370 2.685  -0.335 -0.230 N2  A1JGO 20 
A1JGO C16 C14 C 0 1 Y N N N N N -17.876 -3.303 -26.202 2.727  0.246  -1.460 C16 A1JGO 21 
A1JGO C14 C15 C 0 1 Y N N N N N -15.992 -6.089 -25.214 6.131  0.473  -0.471 C14 A1JGO 22 
A1JGO C12 C16 C 0 1 Y N N N N N -17.695 -7.777 -25.595 5.897  -0.570 1.670  C12 A1JGO 23 
A1JGO C11 C17 C 0 1 Y N N N N N -18.599 -6.812 -26.022 4.545  -0.747 1.464  C11 A1JGO 24 
A1JGO H9  H1  H 0 1 N N N N N N -20.850 -3.986 -26.338 1.624  -1.251 1.286  H9  A1JGO 25 
A1JGO H3  H2  H 0 1 N N N N N N -22.404 -1.212 -33.753 -4.020 3.652  0.568  H3  A1JGO 26 
A1JGO H4  H3  H 0 1 N N N N N N -22.655 -3.606 -34.315 -5.564 1.743  0.496  H4  A1JGO 27 
A1JGO H5  H4  H 0 1 N N N N N N -24.645 -6.054 -31.627 -4.758 -3.354 -0.346 H5  A1JGO 28 
A1JGO H6  H5  H 0 1 N N N N N N -23.621 -7.505 -31.361 -4.081 -2.268 -1.589 H6  A1JGO 29 
A1JGO H12 H6  H 0 1 N N N N N N -15.713 -8.191 -24.896 7.740  0.171  0.876  H12 A1JGO 30 
A1JGO H2  H7  H 0 1 N N N N N N -21.920 -2.212 -29.640 -0.741 1.007  -0.077 H2  A1JGO 31 
A1JGO H7  H8  H 0 1 N N N N N N -24.140 -5.332 -29.619 -3.043 -2.347 1.278  H7  A1JGO 32 
A1JGO H8  H9  H 0 1 N N N N N N -23.111 -6.780 -29.355 -2.364 -3.368 -0.013 H8  A1JGO 33 
A1JGO H   H10 H 0 1 N N N N N N -21.219 -5.650 -30.307 -1.881 -1.368 -1.351 H   A1JGO 34 
A1JGO H1  H11 H 0 1 N N N N N N -22.301 -4.122 -28.024 -0.665 -1.705 1.278  H1  A1JGO 35 
A1JGO H14 H12 H 0 1 N N N N N N -18.081 -2.263 -26.407 1.876  0.377  -2.111 H14 A1JGO 36 
A1JGO H13 H13 H 0 1 N N N N N N -14.988 -5.823 -24.919 6.751  0.947  -1.217 H13 A1JGO 37 
A1JGO H11 H14 H 0 1 N N N N N N -17.996 -8.814 -25.564 6.348  -0.909 2.591  H11 A1JGO 38 
A1JGO H10 H15 H 0 1 N N N N N N -19.595 -7.081 -26.342 3.939  -1.222 2.221  H10 A1JGO 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 
A1JGO O   C   DOUB N N 1  
A1JGO C   N   SING N N 2  
A1JGO N   C1  SING N N 3  
A1JGO C1  C2  SING N N 4  
A1JGO C2  C3  DOUB Y N 5  
A1JGO C3  C4  SING Y N 6  
A1JGO C5  C4  DOUB Y N 7  
A1JGO C6  C5  SING Y N 8  
A1JGO C4  F   SING N N 9  
A1JGO C2  C7  SING Y N 10 
A1JGO C7  C6  DOUB Y N 11 
A1JGO S   C7  SING N N 12 
A1JGO C8  S   SING N N 13 
A1JGO C9  C8  SING N N 14 
A1JGO C1  C9  SING N N 15 
A1JGO N1  C   SING N N 16 
A1JGO N2  N1  SING N N 17 
A1JGO N2  C10 SING Y N 18 
A1JGO C10 C11 DOUB Y N 19 
A1JGO C11 C12 SING Y N 20 
A1JGO C12 C13 DOUB Y N 21 
A1JGO C13 C14 SING Y N 22 
A1JGO C10 C15 SING Y N 23 
A1JGO C14 C15 DOUB Y N 24 
A1JGO C15 N3  SING Y N 25 
A1JGO N3  C16 DOUB Y N 26 
A1JGO C16 N2  SING Y N 27 
A1JGO N1  H9  SING N N 28 
A1JGO C5  H3  SING N N 29 
A1JGO C6  H4  SING N N 30 
A1JGO C8  H5  SING N N 31 
A1JGO C8  H6  SING N N 32 
A1JGO C13 H12 SING N N 33 
A1JGO C3  H2  SING N N 34 
A1JGO C9  H7  SING N N 35 
A1JGO C9  H8  SING N N 36 
A1JGO C1  H   SING N N 37 
A1JGO N   H1  SING N N 38 
A1JGO C16 H14 SING N N 39 
A1JGO C14 H13 SING N N 40 
A1JGO C12 H11 SING N N 41 
A1JGO C11 H10 SING N N 42 
# 
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 
A1JGO InChI            InChI                1.06  "InChI=1S/C17H15FN4OS/c18-11-5-6-16-12(9-11)13(7-8-24-16)20-17(23)21-22-10-19-14-3-1-2-4-15(14)22/h1-6,9-10,13H,7-8H2,(H2,20,21,23)/t13-/m0/s1" 
A1JGO InChIKey         InChI                1.06  UYXIALZFEONGAS-ZDUSSCGKSA-N                                                                                                                     
A1JGO SMILES_CANONICAL CACTVS               3.385 "Fc1ccc2SCC[C@H](NC(=O)Nn3cnc4ccccc34)c2c1"                                                                                                     
A1JGO SMILES           CACTVS               3.385 "Fc1ccc2SCC[CH](NC(=O)Nn3cnc4ccccc34)c2c1"                                                                                                      
A1JGO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ncn2NC(=O)N[C@H]3CCSc4c3cc(cc4)F"                                                                                                   
A1JGO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ncn2NC(=O)NC3CCSc4c3cc(cc4)F"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JGO 
_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        "1-(benzimidazol-1-yl)-3-[(4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-thiochromen-4-yl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JGO "Create component" 2025-06-12 PDBE 
A1JGO "Initial release"  2025-07-09 RCSB 
# 
