data_A1AD9
# 
_chem_comp.id                                    A1AD9 
_chem_comp.name                                  "(4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 F N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-05 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        292.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AD9 
_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        8VXE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AD9 C1  C1  C 0 1 N N N N N N -1.403 -4.581 -21.531 2.602  4.363  -0.423 C1  A1AD9 1  
A1AD9 C3  C2  C 0 1 Y N N N N N -2.091 -2.192 -21.673 2.425  1.905  0.022  C3  A1AD9 2  
A1AD9 C4  C3  C 0 1 Y N N N N N -2.872 -1.326 -20.955 1.413  1.004  0.180  C4  A1AD9 3  
A1AD9 C5  C4  C 0 1 Y N N N N N -3.354 -2.048 -19.823 0.190  1.710  0.046  C5  A1AD9 4  
A1AD9 C7  C5  C 0 1 Y N N N N N -4.195 -1.524 -18.719 -1.171 1.128  0.145  C7  A1AD9 5  
A1AD9 C8  C6  C 0 1 Y N N N N N -3.718 -1.676 -17.422 -1.456 0.181  1.127  C8  A1AD9 6  
A1AD9 C12 C7  C 0 1 Y N N N N N -6.140 -0.403 -17.856 -3.432 0.983  -0.647 C12 A1AD9 7  
A1AD9 C15 C8  C 0 1 Y N N N N N -2.935 1.120  -20.369 2.117  -0.907 1.638  C15 A1AD9 8  
A1AD9 C16 C9  C 0 1 Y N N N N N -3.025 2.454  -20.754 2.234  -2.269 1.847  C16 A1AD9 9  
A1AD9 C18 C10 C 0 1 Y N N N N N -3.257 1.879  -22.988 1.312  -2.770 -0.214 C18 A1AD9 10 
A1AD9 C21 C11 C 0 1 Y N N N N N -3.400 0.760  -24.925 0.382  -2.597 -2.253 C21 A1AD9 11 
A1AD9 C23 C12 C 0 1 Y N N N N N -3.182 0.496  -22.692 1.153  -1.403 -0.503 C23 A1AD9 12 
A1AD9 N2  N1  N 0 1 Y N N N N N -2.094 -3.382 -21.060 1.870  3.113  -0.200 N2  A1AD9 13 
A1AD9 N6  N2  N 0 1 Y N N N N N -2.881 -3.272 -19.911 0.478  2.973  -0.182 N6  A1AD9 14 
A1AD9 C9  C13 C 0 1 Y N N N N N -4.434 -1.188 -16.349 -2.723 -0.358 1.215  C9  A1AD9 15 
A1AD9 C10 C14 C 0 1 Y N N N N N -5.646 -0.551 -16.566 -3.711 0.041  0.330  C10 A1AD9 16 
A1AD9 F11 F1  F 0 1 N N N N N N -6.315 -0.067 -15.504 -4.949 -0.493 0.417  F11 A1AD9 17 
A1AD9 C13 C15 C 0 1 Y N N N N N -5.403 -0.860 -18.939 -2.170 1.532  -0.739 C13 A1AD9 18 
A1AD9 C14 C16 C 0 1 Y N N N N N -3.041 0.099  -21.335 1.564  -0.445 0.444  C14 A1AD9 19 
A1AD9 N17 N3  N 0 1 Y N N N N N -3.185 2.795  -22.017 1.842  -3.144 0.944  N17 A1AD9 20 
A1AD9 N19 N4  N 0 1 Y N N N N N -3.399 1.996  -24.352 0.834  -3.467 -1.297 N19 A1AD9 21 
A1AD9 C22 C17 C 0 1 Y N N N N N -3.290 -0.198 -23.987 0.552  -1.332 -1.834 C22 A1AD9 22 
A1AD9 H1  H1  H 0 1 N N N N N N -1.593 -5.412 -20.835 2.788  4.490  -1.489 H1  A1AD9 23 
A1AD9 H2  H2  H 0 1 N N N N N N -1.774 -4.849 -22.531 2.009  5.201  -0.056 H2  A1AD9 24 
A1AD9 H3  H3  H 0 1 N N N N N N -0.322 -4.385 -21.581 3.551  4.328  0.111  H3  A1AD9 25 
A1AD9 H4  H4  H 0 1 N N N N N N -1.560 -1.954 -22.583 3.482  1.690  0.070  H4  A1AD9 26 
A1AD9 H5  H5  H 0 1 N N N N N N -2.778 -2.181 -17.253 -0.686 -0.132 1.816  H5  A1AD9 27 
A1AD9 H6  H6  H 0 1 N N N N N N -7.099 0.068  -18.016 -4.206 1.291  -1.335 H6  A1AD9 28 
A1AD9 H7  H7  H 0 1 N N N N N N -2.784 0.867  -19.330 2.446  -0.208 2.394  H7  A1AD9 29 
A1AD9 H8  H8  H 0 1 N N N N N N -2.962 3.227  -20.002 2.659  -2.625 2.774  H8  A1AD9 30 
A1AD9 H9  H9  H 0 1 N N N N N N -3.478 0.575  -25.986 -0.044 -2.884 -3.203 H9  A1AD9 31 
A1AD9 H10 H10 H 0 1 N N N N N N -4.052 -1.302 -15.345 -2.944 -1.092 1.976  H10 A1AD9 32 
A1AD9 H11 H11 H 0 1 N N N N N N -5.762 -0.703 -19.946 -1.955 2.269  -1.498 H11 A1AD9 33 
A1AD9 H12 H12 H 0 1 N N N N N N -3.488 2.859  -24.848 0.816  -4.434 -1.373 H12 A1AD9 34 
A1AD9 H13 H13 H 0 1 N N N N N N -3.282 -1.265 -24.151 0.290  -0.434 -2.374 H13 A1AD9 35 
# 
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 
A1AD9 C21 N19 SING Y N 1  
A1AD9 C21 C22 DOUB Y N 2  
A1AD9 N19 C18 SING Y N 3  
A1AD9 C22 C23 SING Y N 4  
A1AD9 C18 C23 DOUB Y N 5  
A1AD9 C18 N17 SING Y N 6  
A1AD9 C23 C14 SING Y N 7  
A1AD9 N17 C16 DOUB Y N 8  
A1AD9 C3  N2  SING Y N 9  
A1AD9 C3  C4  DOUB Y N 10 
A1AD9 C1  N2  SING N N 11 
A1AD9 C14 C4  SING N N 12 
A1AD9 C14 C15 DOUB Y N 13 
A1AD9 N2  N6  SING Y N 14 
A1AD9 C4  C5  SING Y N 15 
A1AD9 C16 C15 SING Y N 16 
A1AD9 N6  C5  DOUB Y N 17 
A1AD9 C5  C7  SING N N 18 
A1AD9 C13 C7  DOUB Y N 19 
A1AD9 C13 C12 SING Y N 20 
A1AD9 C7  C8  SING Y N 21 
A1AD9 C12 C10 DOUB Y N 22 
A1AD9 C8  C9  DOUB Y N 23 
A1AD9 C10 C9  SING Y N 24 
A1AD9 C10 F11 SING N N 25 
A1AD9 C1  H1  SING N N 26 
A1AD9 C1  H2  SING N N 27 
A1AD9 C1  H3  SING N N 28 
A1AD9 C3  H4  SING N N 29 
A1AD9 C8  H5  SING N N 30 
A1AD9 C12 H6  SING N N 31 
A1AD9 C15 H7  SING N N 32 
A1AD9 C16 H8  SING N N 33 
A1AD9 C21 H9  SING N N 34 
A1AD9 C9  H10 SING N N 35 
A1AD9 C13 H11 SING N N 36 
A1AD9 N19 H12 SING N N 37 
A1AD9 C22 H13 SING N N 38 
# 
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 
A1AD9 SMILES           ACDLabs              12.01 "Cn1cc(c(n1)c1ccc(F)cc1)c1ccnc2[NH]ccc21"                                                                       
A1AD9 InChI            InChI                1.06  "InChI=1S/C17H13FN4/c1-22-10-15(13-6-8-19-17-14(13)7-9-20-17)16(21-22)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,20)" 
A1AD9 InChIKey         InChI                1.06  PURIVPGRKIUWCS-UHFFFAOYSA-N                                                                                     
A1AD9 SMILES_CANONICAL CACTVS               3.385 "Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cc4"                                                                       
A1AD9 SMILES           CACTVS               3.385 "Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cc4"                                                                       
A1AD9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3cc[nH]4"                                                                       
A1AD9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3cc[nH]4"                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AD9 "SYSTEMATIC NAME" ACDLabs              12.01 "(4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine" 
A1AD9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AD9 "Create component" 2024-02-05 RCSB 
A1AD9 "Initial release"  2024-05-08 RCSB 
# 
