data_A1AUV
# 
_chem_comp.id                                    A1AUV 
_chem_comp.name                                  "4-cyclohexyl-N-[(8R)-2-cyclopropyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H25 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-11 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        427.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUV 
_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        9C7C 
_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 
A1AUV N1  N1  N 0 1 N N N N N N 104.204 106.173 87.578 -1.005 2.860  -0.672 N1  A1AUV 1  
A1AUV N3  N2  N 0 1 Y N N N N N 107.426 102.027 89.517 -3.997 -1.672 -0.673 N3  A1AUV 2  
A1AUV C4  C1  C 0 1 N N N N N N 107.773 106.917 81.274 3.742  -2.336 -0.722 C4  A1AUV 3  
A1AUV C5  C2  C 0 1 N N N N N N 106.380 106.369 80.947 4.150  -1.319 0.346  C5  A1AUV 4  
A1AUV C6  C3  C 0 1 N N N N N N 106.458 104.997 80.264 5.515  -0.727 -0.009 C6  A1AUV 5  
A1AUV C7  C4  C 0 1 Y N N N N N 105.575 106.240 82.264 3.124  -0.216 0.407  C7  A1AUV 6  
A1AUV C8  C5  C 0 1 Y N N N N N 105.139 104.985 82.705 2.435  0.023  1.581  C8  A1AUV 7  
A1AUV C10 C6  C 0 1 Y N N N N N 104.120 106.017 84.653 1.242  1.806  0.518  C10 A1AUV 8  
A1AUV C13 C7  C 0 1 Y N N N N N 105.006 105.071 88.160 -1.796 1.699  -0.721 C13 A1AUV 9  
A1AUV C15 C8  C 0 1 Y N N N N N 106.510 103.034 89.207 -3.339 -0.532 -0.868 C15 A1AUV 10 
A1AUV C17 C9  C 0 1 N N N N N N 109.524 101.032 88.373 -4.283 -3.419 1.116  C17 A1AUV 11 
A1AUV C20 C10 C 0 1 Y N N N N N 104.662 104.489 89.398 -2.547 1.399  -1.862 C20 A1AUV 12 
A1AUV C21 C11 C 0 1 N N N N N N 103.432 104.990 90.183 -2.509 2.326  -3.049 C21 A1AUV 13 
A1AUV C1  C12 C 0 1 N N N N N N 107.377 105.014 79.033 6.556  -1.847 -0.071 C1  A1AUV 14 
A1AUV C11 C13 C 0 1 Y N N N N N 104.555 107.270 84.213 1.934  1.570  -0.655 C11 A1AUV 15 
A1AUV C12 C14 C 0 1 Y N N N N N 105.282 107.383 83.019 2.875  0.558  -0.710 C12 A1AUV 16 
A1AUV C14 C15 C 0 1 Y N N N N N 106.133 104.571 87.499 -1.844 0.835  0.357  C14 A1AUV 17 
A1AUV C16 C16 C 0 1 Y N N N N N 108.325 101.978 88.497 -3.724 -2.145 0.536  C16 A1AUV 18 
A1AUV C18 C17 C 0 1 N N N N N N 110.842 100.714 88.671 -3.984 -4.724 0.375  C18 A1AUV 19 
A1AUV C19 C18 C 0 1 N N N N N N 110.090 99.870  87.866 -5.391 -4.125 0.333  C19 A1AUV 20 
A1AUV C2  C19 C 0 1 N N N N N N 108.771 105.558 79.368 6.148  -2.864 -1.138 C2  A1AUV 21 
A1AUV C3  C20 C 0 1 N N N N N N 108.692 106.933 80.042 4.783  -3.456 -0.784 C3  A1AUV 22 
A1AUV C9  C21 C 0 1 Y N N N N N 104.411 104.873 83.899 1.495  1.034  1.637  C9  A1AUV 23 
A1AUV N2  N3  N 0 1 Y N N N N N 106.853 103.551 88.064 -2.623 -0.281 0.268  N2  A1AUV 24 
A1AUV N4  N4  N 0 1 Y N N N N N 107.981 102.899 87.616 -2.893 -1.337 1.149  N4  A1AUV 25 
A1AUV N5  N5  N 0 1 Y N N N N N 105.415 103.498 89.882 -3.286 0.310  -1.904 N5  A1AUV 26 
A1AUV O1  O1  O 0 1 N N N N N N 106.528 105.109 86.265 -1.131 1.091  1.479  O1  A1AUV 27 
A1AUV O2  O2  O 0 1 N N N N N N 102.531 104.338 86.348 0.737  4.304  0.315  O2  A1AUV 28 
A1AUV O3  O3  O 0 1 N N N N N N 101.925 106.978 86.219 -0.706 2.881  1.778  O3  A1AUV 29 
A1AUV S1  S1  S 0 1 N N N N N N 103.163 105.869 86.224 0.043  3.094  0.590  S1  A1AUV 30 
A1AUV H1  H1  H 0 1 N N N N N N 104.851 106.880 87.292 -1.069 3.521  -1.378 H1  A1AUV 31 
A1AUV H2  H2  H 0 1 N N N N N N 108.230 106.284 82.049 2.769  -2.758 -0.469 H2  A1AUV 32 
A1AUV H3  H3  H 0 1 N N N N N N 107.670 107.944 81.653 3.682  -1.842 -1.691 H3  A1AUV 33 
A1AUV H4  H4  H 0 1 N N N N N N 105.862 107.074 80.280 4.209  -1.814 1.315  H4  A1AUV 34 
A1AUV H5  H5  H 0 1 N N N N N N 105.447 104.701 79.948 5.456  -0.232 -0.978 H5  A1AUV 35 
A1AUV H6  H6  H 0 1 N N N N N N 106.846 104.263 80.986 5.806  -0.002 0.752  H6  A1AUV 36 
A1AUV H7  H7  H 0 1 N N N N N N 105.363 104.102 82.125 2.632  -0.581 2.455  H7  A1AUV 37 
A1AUV H9  H9  H 0 1 N N N N N N 109.187 100.483 89.264 -4.332 -3.458 2.204  H9  A1AUV 38 
A1AUV H10 H10 H 0 1 N N N N N N 103.332 104.415 91.115 -1.705 2.025  -3.721 H10 A1AUV 39 
A1AUV H11 H11 H 0 1 N N N N N N 103.559 106.056 90.422 -3.461 2.278  -3.578 H11 A1AUV 40 
A1AUV H12 H12 H 0 1 N N N N N N 102.528 104.857 89.571 -2.334 3.346  -2.708 H12 A1AUV 41 
A1AUV H13 H13 H 0 1 N N N N N N 106.923 105.651 78.259 7.529  -1.424 -0.324 H13 A1AUV 42 
A1AUV H14 H14 H 0 1 N N N N N N 107.478 103.988 78.650 6.616  -2.341 0.899  H14 A1AUV 43 
A1AUV H15 H15 H 0 1 N N N N N N 104.331 108.153 84.793 1.740  2.175  -1.527 H15 A1AUV 44 
A1AUV H16 H16 H 0 1 N N N N N N 105.616 108.353 82.681 3.416  0.374  -1.627 H16 A1AUV 45 
A1AUV H17 H17 H 0 1 N N N N N N 111.116 100.403 89.690 -3.383 -4.661 -0.532 H17 A1AUV 46 
A1AUV H18 H18 H 0 1 N N N N N N 111.662 101.303 88.235 -3.836 -5.621 0.976  H18 A1AUV 47 
A1AUV H19 H19 H 0 1 N N N N N N 109.768 98.890  88.247 -6.170 -4.629 0.906  H19 A1AUV 48 
A1AUV H20 H20 H 0 1 N N N N N N 110.314 99.791  86.792 -5.716 -3.669 -0.602 H20 A1AUV 49 
A1AUV H21 H21 H 0 1 N N N N N N 109.275 104.855 80.048 6.089  -2.369 -2.108 H21 A1AUV 50 
A1AUV H22 H22 H 0 1 N N N N N N 109.352 105.649 78.438 6.890  -3.661 -1.183 H22 A1AUV 51 
A1AUV H23 H23 H 0 1 N N N N N N 109.702 107.233 80.356 4.842  -3.951 0.186  H23 A1AUV 52 
A1AUV H24 H24 H 0 1 N N N N N N 108.302 107.662 79.317 4.492  -4.181 -1.544 H24 A1AUV 53 
A1AUV H25 H25 H 0 1 N N N N N N 104.075 103.904 84.237 0.956  1.220  2.555  H25 A1AUV 54 
A1AUV H8  H8  H 0 1 N N N N N N 105.928 105.802 86.015 -0.915 0.303  1.997  H8  A1AUV 55 
# 
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 
A1AUV C1  C2  SING N N 1  
A1AUV C1  C6  SING N N 2  
A1AUV C2  C3  SING N N 3  
A1AUV C3  C4  SING N N 4  
A1AUV C6  C5  SING N N 5  
A1AUV C5  C4  SING N N 6  
A1AUV C5  C7  SING N N 7  
A1AUV C7  C8  DOUB Y N 8  
A1AUV C7  C12 SING Y N 9  
A1AUV C8  C9  SING Y N 10 
A1AUV C12 C11 DOUB Y N 11 
A1AUV C9  C10 DOUB Y N 12 
A1AUV C11 C10 SING Y N 13 
A1AUV C10 S1  SING N N 14 
A1AUV O3  S1  DOUB N N 15 
A1AUV S1  O2  DOUB N N 16 
A1AUV S1  N1  SING N N 17 
A1AUV O1  C14 SING N N 18 
A1AUV C14 N2  SING Y N 19 
A1AUV C14 C13 DOUB Y N 20 
A1AUV N1  C13 SING N N 21 
A1AUV N4  N2  SING Y N 22 
A1AUV N4  C16 DOUB Y N 23 
A1AUV C19 C17 SING N N 24 
A1AUV C19 C18 SING N N 25 
A1AUV N2  C15 SING Y N 26 
A1AUV C13 C20 SING Y N 27 
A1AUV C17 C16 SING N N 28 
A1AUV C17 C18 SING N N 29 
A1AUV C16 N3  SING Y N 30 
A1AUV C15 N3  DOUB Y N 31 
A1AUV C15 N5  SING Y N 32 
A1AUV C20 N5  DOUB Y N 33 
A1AUV C20 C21 SING N N 34 
A1AUV N1  H1  SING N N 35 
A1AUV C4  H2  SING N N 36 
A1AUV C4  H3  SING N N 37 
A1AUV C5  H4  SING N N 38 
A1AUV C6  H5  SING N N 39 
A1AUV C6  H6  SING N N 40 
A1AUV C8  H7  SING N N 41 
A1AUV C17 H9  SING N N 42 
A1AUV C21 H10 SING N N 43 
A1AUV C21 H11 SING N N 44 
A1AUV C21 H12 SING N N 45 
A1AUV C1  H13 SING N N 46 
A1AUV C1  H14 SING N N 47 
A1AUV C11 H15 SING N N 48 
A1AUV C12 H16 SING N N 49 
A1AUV C18 H17 SING N N 50 
A1AUV C18 H18 SING N N 51 
A1AUV C19 H19 SING N N 52 
A1AUV C19 H20 SING N N 53 
A1AUV C2  H21 SING N N 54 
A1AUV C2  H22 SING N N 55 
A1AUV C3  H23 SING N N 56 
A1AUV C3  H24 SING N N 57 
A1AUV C9  H25 SING N N 58 
A1AUV O1  H8  SING N N 59 
# 
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 
A1AUV SMILES           ACDLabs              12.01 "O=S(=O)(Nc1c(O)n2nc(nc2nc1C)C1CC1)c1ccc(cc1)C1CCCCC1"                                                                                               
A1AUV InChI            InChI                1.06  "InChI=1S/C21H25N5O3S/c1-13-18(20(27)26-21(22-13)23-19(24-26)16-7-8-16)25-30(28,29)17-11-9-15(10-12-17)14-5-3-2-4-6-14/h9-12,14,16,25,27H,2-8H2,1H3" 
A1AUV InChIKey         InChI                1.06  NVBBYGHRHGFNKE-UHFFFAOYSA-N                                                                                                                          
A1AUV SMILES_CANONICAL CACTVS               3.385 "Cc1nc2nc(nn2c(O)c1N[S](=O)(=O)c3ccc(cc3)C4CCCCC4)C5CC5"                                                                                             
A1AUV SMILES           CACTVS               3.385 "Cc1nc2nc(nn2c(O)c1N[S](=O)(=O)c3ccc(cc3)C4CCCCC4)C5CC5"                                                                                             
A1AUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n2c(n1)nc(n2)C3CC3)O)NS(=O)(=O)c4ccc(cc4)C5CCCCC5"                                                                                           
A1AUV SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n2c(n1)nc(n2)C3CC3)O)NS(=O)(=O)c4ccc(cc4)C5CCCCC5"                                                                                           
# 
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 
A1AUV "SYSTEMATIC NAME" ACDLabs              12.01 "4-cyclohexyl-N-[(8R)-2-cyclopropyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzene-1-sulfonamide" 
A1AUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-cyclohexyl-~{N}-(2-cyclopropyl-5-methyl-7-oxidanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AUV "Create component"   2024-06-11 RCSB 
A1AUV "Other modification" 2024-06-11 RCSB 
A1AUV "Initial release"    2025-09-24 RCSB 
# 
