data_A1AHE
# 
_chem_comp.id                                    A1AHE 
_chem_comp.name                                  
;N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 F2 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-07 
_chem_comp.pdbx_modified_date                    2024-04-12 
_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                        488.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AHE 
_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        9AXA 
_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 
A1AHE C10 C1  C 0 1 Y N N N N N 178.117 224.590 178.870 -2.946 2.104  -1.414 C10 A1AHE 1  
A1AHE C11 C2  C 0 1 Y N N N N N 178.236 223.215 179.043 -2.639 1.910  -0.074 C11 A1AHE 2  
A1AHE C14 C3  C 0 1 N N N N N N 174.611 222.554 179.016 0.643  1.908  -0.472 C14 A1AHE 3  
A1AHE C15 C4  C 0 1 N N N N N N 174.699 221.488 177.985 0.437  2.922  -1.567 C15 A1AHE 4  
A1AHE C16 C5  C 0 1 Y N N N N N 173.258 223.019 179.345 1.824  1.042  -0.461 C16 A1AHE 5  
A1AHE C17 C6  C 0 1 Y N N N N N 172.131 222.954 178.503 2.790  1.129  -1.470 C17 A1AHE 6  
A1AHE C18 C7  C 0 1 Y N N N N N 170.886 223.416 178.876 3.882  0.311  -1.437 C18 A1AHE 7  
A1AHE C19 C8  C 0 1 Y N N N N N 170.673 223.978 180.141 4.041  -0.612 -0.404 C19 A1AHE 8  
A1AHE C23 C9  C 0 1 Y N N N N N 169.799 227.877 179.773 7.550  1.003  0.511  C23 A1AHE 9  
A1AHE C24 C10 C 0 1 Y N N N N N 168.679 228.496 180.330 8.737  0.302  0.440  C24 A1AHE 10 
A1AHE C25 C11 C 0 1 Y N N N N N 167.736 227.697 180.950 8.715  -1.037 0.077  C25 A1AHE 11 
A1AHE C26 C12 C 0 1 Y N N N N N 167.960 226.313 180.988 7.492  -1.625 -0.204 C26 A1AHE 12 
A1AHE C28 C13 C 0 1 Y N N N N N 171.747 224.069 181.025 3.094  -0.712 0.602  C28 A1AHE 13 
A1AHE C29 C14 C 0 1 Y N N N N N 173.016 223.584 180.596 1.979  0.112  0.584  C29 A1AHE 14 
A1AHE C01 C15 C 0 1 N N N N N N 182.753 224.150 173.848 -4.985 -3.420 -0.758 C01 A1AHE 15 
A1AHE C07 C16 C 0 1 Y N N N N N 180.516 223.462 178.057 -4.467 0.368  0.032  C07 A1AHE 16 
A1AHE C09 C17 C 0 1 Y N N N N N 179.181 225.328 178.323 -4.009 1.421  -1.970 C09 A1AHE 17 
A1AHE C12 C18 C 0 1 N N N N N N 177.108 222.377 179.646 -1.489 2.644  0.567  C12 A1AHE 18 
A1AHE C13 C19 C 0 1 N N N N N N 175.675 222.891 179.796 -0.258 1.775  0.536  C13 A1AHE 19 
A1AHE C21 C20 C 0 1 Y N N N N N 169.127 225.761 180.403 6.336  -0.857 -0.112 C21 A1AHE 20 
A1AHE C31 C21 C 0 1 N N N N N N 175.319 223.308 181.146 -0.040 0.822  1.552  C31 A1AHE 21 
A1AHE C33 C22 C 0 1 Y N N N N N 179.471 222.677 178.618 -3.413 1.027  0.660  C33 A1AHE 22 
A1AHE F27 F1  F 0 1 N N N N N N 167.049 225.556 181.587 7.424  -2.926 -0.563 F27 A1AHE 23 
A1AHE F34 F2  F 0 1 N N N N N N 179.681 221.385 178.742 -3.142 0.800  1.964  F34 A1AHE 24 
A1AHE N02 N1  N 0 1 N N N N N N 182.056 223.796 175.104 -5.848 -2.301 -1.147 N02 A1AHE 25 
A1AHE N06 N2  N 0 1 N N N N N N 181.772 222.920 177.626 -5.247 -0.531 0.753  N06 A1AHE 26 
A1AHE N08 N3  N 0 1 Y N N N N N 180.357 224.806 177.910 -4.734 0.589  -1.245 N08 A1AHE 27 
A1AHE N22 N4  N 0 1 Y N N N N N 170.041 226.554 179.793 6.400  0.417  0.238  N22 A1AHE 28 
A1AHE O04 O1  O 0 1 N N N N N N 183.185 224.931 176.945 -7.248 -0.325 -0.676 O04 A1AHE 29 
A1AHE O05 O2  O 0 1 N N N N N N 183.894 222.668 176.319 -7.070 -2.177 0.993  O05 A1AHE 30 
A1AHE O20 O3  O 0 1 N N N N N N 169.380 224.409 180.421 5.131  -1.420 -0.385 O20 A1AHE 31 
A1AHE O30 O4  O 0 1 N N N N N N 174.030 223.693 181.492 1.045  0.032  1.556  O30 A1AHE 32 
A1AHE O32 O5  O 0 1 N N N N N N 176.066 223.358 182.102 -0.856 0.714  2.450  O32 A1AHE 33 
A1AHE S03 S1  S 0 1 N N N N N N 182.874 223.614 176.542 -6.502 -1.318 0.014  S03 A1AHE 34 
A1AHE H1  H1  H 0 1 N N N N N N 177.205 225.092 179.157 -2.362 2.785  -2.015 H1  A1AHE 35 
A1AHE H3  H3  H 0 1 N N N N N N 175.754 221.221 177.822 1.268  2.873  -2.269 H3  A1AHE 36 
A1AHE H4  H4  H 0 1 N N N N N N 174.145 220.601 178.327 -0.495 2.707  -2.090 H4  A1AHE 37 
A1AHE H5  H5  H 0 1 N N N N N N 174.263 221.852 177.043 0.387  3.921  -1.132 H5  A1AHE 38 
A1AHE H6  H6  H 0 1 N N N N N N 172.247 222.522 177.520 2.672  1.842  -2.273 H6  A1AHE 39 
A1AHE H7  H7  H 0 1 N N N N N N 170.062 223.343 178.181 4.627  0.378  -2.215 H7  A1AHE 40 
A1AHE H8  H8  H 0 1 N N N N N N 170.528 228.509 179.288 7.562  2.044  0.798  H8  A1AHE 41 
A1AHE H9  H9  H 0 1 N N N N N N 168.553 229.567 180.278 9.674  0.791  0.666  H9  A1AHE 42 
A1AHE H10 H10 H 0 1 N N N N N N 166.850 228.127 181.393 9.630  -1.607 0.014  H10 A1AHE 43 
A1AHE H11 H11 H 0 1 N N N N N N 171.620 224.496 182.009 3.224  -1.430 1.398  H11 A1AHE 44 
A1AHE H12 H12 H 0 1 N N N N N N 182.022 224.217 173.029 -4.119 -3.040 -0.217 H12 A1AHE 45 
A1AHE H13 H13 H 0 1 N N N N N N 183.257 225.120 173.970 -5.543 -4.103 -0.118 H13 A1AHE 46 
A1AHE H14 H14 H 0 1 N N N N N N 183.498 223.376 173.612 -4.652 -3.949 -1.651 H14 A1AHE 47 
A1AHE H15 H15 H 0 1 N N N N N N 179.048 226.395 178.225 -4.251 1.570  -3.012 H15 A1AHE 48 
A1AHE H16 H16 H 0 1 N N N N N N 177.041 221.470 179.028 -1.297 3.567  0.020  H16 A1AHE 49 
A1AHE H17 H17 H 0 1 N N N N N N 177.440 222.106 180.659 -1.741 2.881  1.601  H17 A1AHE 50 
A1AHE H19 H19 H 0 1 N N N N N N 181.374 224.511 175.258 -6.035 -2.136 -2.084 H19 A1AHE 51 
A1AHE H20 H20 H 0 1 N N N N N N 181.544 222.032 177.226 -5.055 -0.696 1.690  H20 A1AHE 52 
# 
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 
A1AHE C01 N02 SING N N 1  
A1AHE N02 S03 SING N N 2  
A1AHE O05 S03 DOUB N N 3  
A1AHE S03 O04 DOUB N N 4  
A1AHE S03 N06 SING N N 5  
A1AHE N06 C07 SING N N 6  
A1AHE N08 C07 DOUB Y N 7  
A1AHE N08 C09 SING Y N 8  
A1AHE C15 C14 SING N N 9  
A1AHE C07 C33 SING Y N 10 
A1AHE C09 C10 DOUB Y N 11 
A1AHE C17 C18 DOUB Y N 12 
A1AHE C17 C16 SING Y N 13 
A1AHE C33 F34 SING N N 14 
A1AHE C33 C11 DOUB Y N 15 
A1AHE C10 C11 SING Y N 16 
A1AHE C18 C19 SING Y N 17 
A1AHE C14 C16 SING N N 18 
A1AHE C14 C13 DOUB N N 19 
A1AHE C11 C12 SING N N 20 
A1AHE C16 C29 DOUB Y N 21 
A1AHE C12 C13 SING N N 22 
A1AHE C23 N22 DOUB Y N 23 
A1AHE C23 C24 SING Y N 24 
A1AHE N22 C21 SING Y N 25 
A1AHE C13 C31 SING N N 26 
A1AHE C19 O20 SING N N 27 
A1AHE C19 C28 DOUB Y N 28 
A1AHE C24 C25 DOUB Y N 29 
A1AHE C21 O20 SING N N 30 
A1AHE C21 C26 DOUB Y N 31 
A1AHE C29 C28 SING Y N 32 
A1AHE C29 O30 SING N N 33 
A1AHE C25 C26 SING Y N 34 
A1AHE C26 F27 SING N N 35 
A1AHE C31 O30 SING N N 36 
A1AHE C31 O32 DOUB N N 37 
A1AHE C10 H1  SING N N 38 
A1AHE C15 H3  SING N N 39 
A1AHE C15 H4  SING N N 40 
A1AHE C15 H5  SING N N 41 
A1AHE C17 H6  SING N N 42 
A1AHE C18 H7  SING N N 43 
A1AHE C23 H8  SING N N 44 
A1AHE C24 H9  SING N N 45 
A1AHE C25 H10 SING N N 46 
A1AHE C28 H11 SING N N 47 
A1AHE C01 H12 SING N N 48 
A1AHE C01 H13 SING N N 49 
A1AHE C01 H14 SING N N 50 
A1AHE C09 H15 SING N N 51 
A1AHE C12 H16 SING N N 52 
A1AHE C12 H17 SING N N 53 
A1AHE N02 H19 SING N N 54 
A1AHE N06 H20 SING N N 55 
# 
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 
A1AHE SMILES           ACDLabs              12.01 "CNS(=O)(=O)Nc1nccc(CC2=C(C)c3ccc(cc3OC2=O)Oc2ncccc2F)c1F"                                                                                                          
A1AHE InChI            InChI                1.06  "InChI=1S/C22H18F2N4O5S/c1-12-15-6-5-14(32-21-17(23)4-3-8-27-21)11-18(15)33-22(29)16(12)10-13-7-9-26-20(19(13)24)28-34(30,31)25-2/h3-9,11,25H,10H2,1-2H3,(H,26,28)" 
A1AHE InChIKey         InChI                1.06  YQSZJOABXRROQR-UHFFFAOYSA-N                                                                                                                                         
A1AHE SMILES_CANONICAL CACTVS               3.385 "CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccc4F)cc3OC2=O)c1F"                                                                                                        
A1AHE SMILES           CACTVS               3.385 "CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccc4F)cc3OC2=O)c1F"                                                                                                        
A1AHE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)Oc2c1ccc(c2)Oc3c(cccn3)F)Cc4ccnc(c4F)NS(=O)(=O)NC"                                                                                                      
A1AHE SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)Oc2c1ccc(c2)Oc3c(cccn3)F)Cc4ccnc(c4F)NS(=O)(=O)NC"                                                                                                      
# 
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 
A1AHE "SYSTEMATIC NAME" ACDLabs              12.01 
;N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide
;
A1AHE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[3-fluoranyl-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-7-(3-fluoranylpyridin-2-yl)oxy-4-methyl-chromen-2-one"               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AHE "Create component" 2024-03-07 RCSB 
A1AHE "Initial release"  2024-04-17 RCSB 
# 
