data_A1AQS
# 
_chem_comp.id                                    A1AQS 
_chem_comp.name                                  "N-(4-{[(4S)-3-amino[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}phenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-03 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        300.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQS 
_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        9BN8 
_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 
A1AQS C2  C1  C 0 1 N N N N N N -17.054 27.755 19.823 5.098  -0.835 0.334  C2  A1AQS 1  
A1AQS C4  C2  C 0 1 Y N N N N N -15.448 25.790 19.574 2.999  -0.048 -0.468 C4  A1AQS 2  
A1AQS C5  C3  C 0 1 Y N N N N N -15.553 25.341 20.881 2.376  0.464  -1.599 C5  A1AQS 3  
A1AQS C6  C4  C 0 1 Y N N N N N -15.100 24.070 21.214 1.260  1.267  -1.468 C6  A1AQS 4  
A1AQS C7  C5  C 0 1 Y N N N N N -14.537 23.260 20.241 0.760  1.561  -0.206 C7  A1AQS 5  
A1AQS C14 C6  C 0 1 Y N N N N N -9.455  19.616 22.491 -2.811 -2.150 -0.119 C14 A1AQS 6  
A1AQS C19 C7  C 0 1 Y N N N N N -10.667 22.924 22.810 -4.317 0.986  0.403  C19 A1AQS 7  
A1AQS O21 O1  O 0 1 N N N N N N -17.656 27.212 20.681 5.039  -0.032 1.242  O21 A1AQS 8  
A1AQS C1  C8  C 0 1 N N N N N N -17.475 29.153 19.368 6.252  -1.801 0.257  C1  A1AQS 9  
A1AQS C11 C9  C 0 1 Y N N N N N -12.358 21.689 21.540 -1.980 1.420  0.068  C11 A1AQS 10 
A1AQS C18 C10 C 0 1 Y N N N N N -9.913  21.709 22.857 -4.050 -0.388 0.237  C18 A1AQS 11 
A1AQS C20 C11 C 0 1 Y N N N N N -11.926 22.908 22.132 -3.292 1.873  0.319  C20 A1AQS 12 
A1AQS C8  C12 C 0 1 Y N N N N N -14.431 23.709 18.935 1.383  1.048  0.925  C8  A1AQS 13 
A1AQS C9  C13 C 0 1 Y N N N N N -14.884 24.976 18.603 2.499  0.245  0.794  C9  A1AQS 14 
A1AQS N12 N1  N 0 1 Y N N N N N -11.597 20.618 21.636 -1.728 0.142  -0.087 N12 A1AQS 15 
A1AQS N13 N2  N 0 1 Y N N N N N -10.391 20.627 22.284 -2.757 -0.798 -0.006 N13 A1AQS 16 
A1AQS N15 N3  N 0 1 N N N N N N -9.573  18.245 22.028 -1.735 -3.000 -0.362 N15 A1AQS 17 
A1AQS N16 N4  N 0 1 Y N N N N N -8.456  20.112 23.174 -4.065 -2.510 0.049  N16 A1AQS 18 
A1AQS N17 N5  N 0 1 Y N N N N N -8.713  21.395 23.409 -4.800 -1.474 0.259  N17 A1AQS 19 
A1AQS N3  N6  N 0 1 N N N N N N -15.911 27.113 19.197 4.128  -0.867 -0.601 N3  A1AQS 20 
A1AQS S10 S1  S 0 1 N N N N N N -13.949 21.593 20.664 -0.663 2.586  -0.038 S10 A1AQS 21 
A1AQS H1  H1  H 0 1 N N N N N N -15.986 25.977 21.639 2.765  0.235  -2.580 H1  A1AQS 22 
A1AQS H2  H2  H 0 1 N N N N N N -15.187 23.714 22.230 0.776  1.666  -2.347 H2  A1AQS 23 
A1AQS H3  H3  H 0 1 N N N N N N -10.296 23.827 23.273 -5.323 1.328  0.595  H3  A1AQS 24 
A1AQS H4  H4  H 0 1 N N N N N N -18.348 29.481 19.951 6.002  -2.711 0.802  H4  A1AQS 25 
A1AQS H5  H5  H 0 1 N N N N N N -16.644 29.856 19.526 6.451  -2.046 -0.787 H5  A1AQS 26 
A1AQS H6  H6  H 0 1 N N N N N N -17.735 29.128 18.300 7.138  -1.344 0.698  H6  A1AQS 27 
A1AQS H7  H7  H 0 1 N N N N N N -12.533 23.799 22.071 -3.482 2.929  0.444  H7  A1AQS 28 
A1AQS H8  H8  H 0 1 N N N N N N -13.997 23.074 18.177 0.995  1.276  1.907  H8  A1AQS 29 
A1AQS H9  H9  H 0 1 N N N N N N -14.798 25.330 17.586 2.984  -0.154 1.673  H9  A1AQS 30 
A1AQS H10 H10 H 0 1 N N N N N N -8.766  17.726 22.312 -1.878 -3.958 -0.422 H10 A1AQS 31 
A1AQS H11 H11 H 0 1 N N N N N N -10.392 17.829 22.423 -0.843 -2.635 -0.472 H11 A1AQS 32 
A1AQS H12 H12 H 0 1 N N N N N N -15.422 27.604 18.476 4.212  -1.457 -1.367 H12 A1AQS 33 
# 
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 
A1AQS C9  C8  DOUB Y N 1  
A1AQS C9  C4  SING Y N 2  
A1AQS C8  C7  SING Y N 3  
A1AQS N3  C4  SING N N 4  
A1AQS N3  C2  SING N N 5  
A1AQS C1  C2  SING N N 6  
A1AQS C4  C5  DOUB Y N 7  
A1AQS C2  O21 DOUB N N 8  
A1AQS C7  S10 SING N N 9  
A1AQS C7  C6  DOUB Y N 10 
A1AQS S10 C11 SING N N 11 
A1AQS C5  C6  SING Y N 12 
A1AQS C11 N12 DOUB Y N 13 
A1AQS C11 C20 SING Y N 14 
A1AQS N12 N13 SING Y N 15 
A1AQS N15 C14 SING N N 16 
A1AQS C20 C19 DOUB Y N 17 
A1AQS N13 C14 SING Y N 18 
A1AQS N13 C18 SING Y N 19 
A1AQS C14 N16 DOUB Y N 20 
A1AQS C19 C18 SING Y N 21 
A1AQS C18 N17 DOUB Y N 22 
A1AQS N16 N17 SING Y N 23 
A1AQS C5  H1  SING N N 24 
A1AQS C6  H2  SING N N 25 
A1AQS C19 H3  SING N N 26 
A1AQS C1  H4  SING N N 27 
A1AQS C1  H5  SING N N 28 
A1AQS C1  H6  SING N N 29 
A1AQS C20 H7  SING N N 30 
A1AQS C8  H8  SING N N 31 
A1AQS C9  H9  SING N N 32 
A1AQS N15 H10 SING N N 33 
A1AQS N15 H11 SING N N 34 
A1AQS N3  H12 SING N N 35 
# 
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 
A1AQS SMILES           ACDLabs              12.01 "CC(=O)Nc1ccc(cc1)Sc1ccc2nnc(N)n2n1"                                                                               
A1AQS InChI            InChI                1.06  "InChI=1S/C13H12N6OS/c1-8(20)15-9-2-4-10(5-3-9)21-12-7-6-11-16-17-13(14)19(11)18-12/h2-7H,1H3,(H2,14,17)(H,15,20)" 
A1AQS InChIKey         InChI                1.06  DDVAGHQEXKJINC-UHFFFAOYSA-N                                                                                        
A1AQS SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccc(Sc2ccc3nnc(N)n3n2)cc1"                                                                               
A1AQS SMILES           CACTVS               3.385 "CC(=O)Nc1ccc(Sc2ccc3nnc(N)n3n2)cc1"                                                                               
A1AQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)Sc2ccc3nnc(n3n2)N"                                                                               
A1AQS SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)Sc2ccc3nnc(n3n2)N"                                                                               
# 
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 
A1AQS "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-{[(4S)-3-amino[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}phenyl)acetamide"  
A1AQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[(3-azanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQS "Create component" 2024-05-03 RCSB 
A1AQS "Initial release"  2024-05-15 RCSB 
# 
