data_A1AEN
# 
_chem_comp.id                                    A1AEN 
_chem_comp.name                                  "(3S)-N-{3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}-3-fluoropyrrolidine-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H21 F3 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-12 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        542.533 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEN 
_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        8VYS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AEN C1  C1  C 0 1 N N N N N N 95.552  85.639  131.465 8.353  4.166  -0.385 C1  A1AEN 1  
A1AEN C10 C2  C 0 1 Y N N N N N 95.600  91.902  133.310 4.671  -1.211 -0.261 C10 A1AEN 2  
A1AEN C11 C3  C 0 1 Y N N N N N 96.723  92.181  134.092 3.360  -0.845 0.048  C11 A1AEN 3  
A1AEN C12 C4  C 0 1 Y N N N N N 96.817  93.424  134.702 2.394  -1.845 0.080  C12 A1AEN 4  
A1AEN C13 C5  C 0 1 Y N N N N N 95.765  94.329  134.489 2.758  -3.175 -0.194 C13 A1AEN 5  
A1AEN C15 C6  C 0 1 Y N N N N N 97.225  95.334  135.826 0.552  -3.168 0.230  C15 A1AEN 6  
A1AEN C16 C7  C 0 1 Y N N N N N 97.756  94.092  135.572 0.946  -1.867 0.355  C16 A1AEN 7  
A1AEN C17 C8  C 0 1 N N N N N N 99.022  93.534  136.070 0.097  -0.718 0.695  C17 A1AEN 8  
A1AEN C19 C9  C 0 1 Y N N N N N 99.856  94.356  137.018 -1.362 -0.894 0.833  C19 A1AEN 9  
A1AEN C2  C10 C 0 1 N N N N N N 94.104  85.897  131.193 9.053  3.497  0.800  C2  A1AEN 10 
A1AEN C20 C11 C 0 1 Y N N N N N 99.334  94.846  138.206 -1.927 -1.120 2.094  C20 A1AEN 11 
A1AEN C21 C12 C 0 1 Y N N N N N 100.048 95.630  139.077 -3.293 -1.283 2.218  C21 A1AEN 12 
A1AEN C22 C13 C 0 1 Y N N N N N 101.362 95.943  138.774 -4.106 -1.226 1.101  C22 A1AEN 13 
A1AEN C23 C14 C 0 1 Y N N N N N 101.947 95.480  137.596 -3.557 -1.003 -0.155 C23 A1AEN 14 
A1AEN C24 C15 C 0 1 Y N N N N N 101.177 94.689  136.754 -2.187 -0.830 -0.294 C24 A1AEN 15 
A1AEN C3  C16 C 0 1 N N N N N N 95.138  86.876  130.731 8.772  2.697  -0.475 C3  A1AEN 16 
A1AEN C31 C17 C 0 1 N N N N N N 103.469 99.172  135.909 -5.541 2.452  -1.556 C31 A1AEN 17 
A1AEN C32 C18 C 0 1 N N N N N N 102.317 100.139 135.656 -5.425 3.700  -0.656 C32 A1AEN 18 
A1AEN C33 C19 C 0 1 N N S N N N 101.436 100.017 136.880 -6.098 3.241  0.664  C33 A1AEN 19 
A1AEN C34 C20 C 0 1 N N N N N N 102.272 99.282  137.891 -5.673 1.753  0.729  C34 A1AEN 20 
A1AEN C38 C21 C 0 1 Y N N N N N 94.620  92.895  133.177 4.957  -2.552 -0.522 C38 A1AEN 21 
A1AEN C4  C22 C 0 1 Y N N N N N 95.243  88.193  131.422 7.681  1.658  -0.418 C4  A1AEN 22 
A1AEN C6  C23 C 0 1 Y N N N N N 96.266  89.496  132.970 7.060  -0.544 -0.624 C6  A1AEN 23 
A1AEN C7  C24 C 0 1 Y N N N N N 95.462  90.581  132.648 5.744  -0.188 -0.316 C7  A1AEN 24 
A1AEN C8  C25 C 0 1 Y N N N N N 94.533  90.336  131.644 5.469  1.157  -0.058 C8  A1AEN 25 
A1AEN F25 F1  F 0 1 N N N N N N 101.767 94.228  135.635 -1.652 -0.606 -1.514 F25 A1AEN 26 
A1AEN F35 F2  F 0 1 N N N N N N 101.169 101.311 137.374 -5.595 3.954  1.758  F35 A1AEN 27 
A1AEN F36 F3  F 0 1 N N N N N N 98.061  94.525  138.522 -1.137 -1.177 3.188  F36 A1AEN 28 
A1AEN N14 N1  N 0 1 Y N N N N N 96.032  95.479  135.179 1.617  -3.941 -0.093 N14 A1AEN 29 
A1AEN N26 N2  N 0 1 N N N N N N 103.285 95.828  137.254 -4.387 -0.946 -1.281 N26 A1AEN 30 
A1AEN N30 N3  N 0 1 N N N N N N 103.037 98.338  137.050 -5.706 1.289  -0.670 N30 A1AEN 31 
A1AEN N37 N4  N 0 1 Y N N N N N 94.673  94.108  133.749 4.019  -3.472 -0.482 N37 A1AEN 32 
A1AEN N5  N5  N 0 1 Y N N N N N 96.178  88.302  132.377 7.985  0.399  -0.664 N5  A1AEN 33 
A1AEN N9  N6  N 0 1 Y N N N N N 94.405  89.160  131.021 6.454  2.036  -0.118 N9  A1AEN 34 
A1AEN O18 O1  O 0 1 N N N N N N 99.416  92.426  135.718 0.596  0.379  0.863  O18 A1AEN 35 
A1AEN O28 O2  O 0 1 N N N N N N 103.953 97.318  139.123 -6.418 -0.224 -2.485 O28 A1AEN 36 
A1AEN O29 O3  O 0 1 N N N N N N 105.283 97.278  137.045 -6.554 -0.957 -0.099 O29 A1AEN 37 
A1AEN S27 S1  S 0 1 N N N N N N 104.016 97.224  137.700 -5.899 -0.280 -1.163 S27 A1AEN 38 
A1AEN H1  H1  H 0 1 N N N N N N 96.077  84.833  130.932 7.289  4.381  -0.284 H1  A1AEN 39 
A1AEN H2  H2  H 0 1 N N N N N N 95.940  85.713  132.492 8.926  4.889  -0.965 H2  A1AEN 40 
A1AEN H3  H3  H 0 1 N N N N N N 97.502  91.444  134.219 3.104  0.184  0.255  H3  A1AEN 41 
A1AEN H4  H4  H 0 1 N N N N N N 97.686  96.087  136.448 -0.457 -3.527 0.369  H4  A1AEN 42 
A1AEN H5  H5  H 0 1 N N N N N N 93.428  86.160  132.019 10.087 3.779  0.998  H5  A1AEN 43 
A1AEN H6  H6  H 0 1 N N N N N N 93.564  85.280  130.459 8.450  3.272  1.679  H6  A1AEN 44 
A1AEN H7  H7  H 0 1 N N N N N N 99.592  95.997  139.985 -3.727 -1.457 3.191  H7  A1AEN 45 
A1AEN H8  H8  H 0 1 N N N N N N 101.939 96.551  139.456 -5.173 -1.356 1.206  H8  A1AEN 46 
A1AEN H9  H9  H 0 1 N N N N N N 95.342  86.883  129.650 9.620  2.453  -1.114 H9  A1AEN 47 
A1AEN H10 H10 H 0 1 N N N N N N 103.649 98.547  135.022 -6.408 2.545  -2.210 H10 A1AEN 48 
A1AEN H11 H11 H 0 1 N N N N N N 104.387 99.724  136.161 -4.637 2.337  -2.153 H11 A1AEN 49 
A1AEN H12 H12 H 0 1 N N N N N N 102.691 101.168 135.548 -4.380 3.958  -0.487 H12 A1AEN 50 
A1AEN H13 H13 H 0 1 N N N N N N 101.763 99.854  134.750 -5.965 4.541  -1.092 H13 A1AEN 51 
A1AEN H15 H14 H 0 1 N N N N N N 100.517 99.458  136.647 -7.182 3.335  0.604  H15 A1AEN 52 
A1AEN H16 H15 H 0 1 N N N N N N 102.943 99.970  138.427 -4.664 1.664  1.134  H16 A1AEN 53 
A1AEN H17 H16 H 0 1 N N N N N N 101.640 98.747  138.615 -6.376 1.183  1.336  H17 A1AEN 54 
A1AEN H18 H17 H 0 1 N N N N N N 93.757  92.667  132.569 5.970  -2.840 -0.761 H18 A1AEN 55 
A1AEN H19 H18 H 0 1 N N N N N N 97.006  89.625  133.746 7.317  -1.573 -0.826 H19 A1AEN 56 
A1AEN H20 H19 H 0 1 N N N N N N 93.877  91.142  131.350 4.465  1.474  0.184  H20 A1AEN 57 
A1AEN H14 H20 H 0 1 N N N N N N 95.450  96.292  135.205 1.581  -4.900 -0.233 H14 A1AEN 58 
A1AEN H26 H21 H 0 1 N N N N N N 103.857 95.094  137.621 -4.077 -1.296 -2.131 H26 A1AEN 59 
# 
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 
A1AEN C3  C2  SING N N 1  
A1AEN C3  C4  SING N N 2  
A1AEN C3  C1  SING N N 3  
A1AEN N9  C4  DOUB Y N 4  
A1AEN N9  C8  SING Y N 5  
A1AEN C2  C1  SING N N 6  
A1AEN C4  N5  SING Y N 7  
A1AEN C8  C7  DOUB Y N 8  
A1AEN N5  C6  DOUB Y N 9  
A1AEN C7  C6  SING Y N 10 
A1AEN C7  C10 SING N N 11 
A1AEN C38 C10 DOUB Y N 12 
A1AEN C38 N37 SING Y N 13 
A1AEN C10 C11 SING Y N 14 
A1AEN N37 C13 DOUB Y N 15 
A1AEN C11 C12 DOUB Y N 16 
A1AEN C13 C12 SING Y N 17 
A1AEN C13 N14 SING Y N 18 
A1AEN C12 C16 SING Y N 19 
A1AEN N14 C15 SING Y N 20 
A1AEN C16 C15 DOUB Y N 21 
A1AEN C16 C17 SING N N 22 
A1AEN F25 C24 SING N N 23 
A1AEN C32 C31 SING N N 24 
A1AEN C32 C33 SING N N 25 
A1AEN O18 C17 DOUB N N 26 
A1AEN C31 N30 SING N N 27 
A1AEN C17 C19 SING N N 28 
A1AEN C24 C19 DOUB Y N 29 
A1AEN C24 C23 SING Y N 30 
A1AEN C33 F35 SING N N 31 
A1AEN C33 C34 SING N N 32 
A1AEN C19 C20 SING Y N 33 
A1AEN O29 S27 DOUB N N 34 
A1AEN N30 S27 SING N N 35 
A1AEN N30 C34 SING N N 36 
A1AEN N26 C23 SING N N 37 
A1AEN N26 S27 SING N N 38 
A1AEN C23 C22 DOUB Y N 39 
A1AEN S27 O28 DOUB N N 40 
A1AEN C20 F36 SING N N 41 
A1AEN C20 C21 DOUB Y N 42 
A1AEN C22 C21 SING Y N 43 
A1AEN C1  H1  SING N N 44 
A1AEN C1  H2  SING N N 45 
A1AEN C11 H3  SING N N 46 
A1AEN C15 H4  SING N N 47 
A1AEN C2  H5  SING N N 48 
A1AEN C2  H6  SING N N 49 
A1AEN C21 H7  SING N N 50 
A1AEN C22 H8  SING N N 51 
A1AEN C3  H9  SING N N 52 
A1AEN C31 H10 SING N N 53 
A1AEN C31 H11 SING N N 54 
A1AEN C32 H12 SING N N 55 
A1AEN C32 H13 SING N N 56 
A1AEN C33 H15 SING N N 57 
A1AEN C34 H16 SING N N 58 
A1AEN C34 H17 SING N N 59 
A1AEN C38 H18 SING N N 60 
A1AEN C6  H19 SING N N 61 
A1AEN C8  H20 SING N N 62 
A1AEN N14 H14 SING N N 63 
A1AEN N26 H26 SING N N 64 
# 
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 
A1AEN SMILES           ACDLabs              12.01 "O=S(=O)(Nc1ccc(F)c(C(=O)c2c[NH]c3ncc(cc32)c2cnc(nc2)C2CC2)c1F)N1CCC(F)C1"                                                                                                                                 
A1AEN InChI            InChI                1.06  "InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m0/s1" 
A1AEN InChIKey         InChI                1.06  YYACLQUDUDXAPA-INIZCTEOSA-N                                                                                                                                                                                
A1AEN SMILES_CANONICAL CACTVS               3.385 "F[C@H]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6"                                                                                                                           
A1AEN SMILES           CACTVS               3.385 "F[CH]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F)C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6"                                                                                                                            
A1AEN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1NS(=O)(=O)N2CC[C@@H](C2)F)F)C(=O)c3c[nH]c4c3cc(cn4)c5cnc(nc5)C6CC6)F"                                                                                                                          
A1AEN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1NS(=O)(=O)N2CCC(C2)F)F)C(=O)c3c[nH]c4c3cc(cn4)c5cnc(nc5)C6CC6)F"                                                                                                                               
# 
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 
A1AEN "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-N-{3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}-3-fluoropyrrolidine-1-sulfonamide"                       
A1AEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-~{N}-[3-[[5-(2-cyclopropylpyrimidin-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]-3-fluoranyl-pyrrolidine-1-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AEN "Create component" 2024-02-12 RCSB 
A1AEN "Initial release"  2025-05-28 RCSB 
# 
