data_A1L6R
# 
_chem_comp.id                                    A1L6R 
_chem_comp.name                                  "(1~{S},2~{S})-~{N}-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N7 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        525.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6R 
_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        9KUV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L6R C10 C1  C 0 1 Y N N N N N 126.661 128.979 167.432 2.368  0.904  -0.311 C10 A1L6R 1  
A1L6R C12 C2  C 0 1 Y N N N N N 128.465 127.297 167.173 0.064  -0.008 -0.425 C12 A1L6R 2  
A1L6R C17 C3  C 0 1 N N S N N N 130.400 126.807 169.960 -2.557 1.010  1.212  C17 A1L6R 3  
A1L6R C18 C4  C 0 1 N N N N N N 129.608 127.585 171.007 -1.872 2.154  1.963  C18 A1L6R 4  
A1L6R C19 C5  C 0 1 N N S N N N 131.611 126.059 170.526 -4.060 1.042  1.495  C19 A1L6R 5  
A1L6R C21 C6  C 0 1 Y N N N N N 132.688 127.070 170.855 -4.735 -0.085 0.756  C21 A1L6R 6  
A1L6R C23 C7  C 0 1 Y N N N N N 133.600 128.573 172.317 -5.730 -2.154 0.812  C23 A1L6R 7  
A1L6R C24 C8  C 0 1 Y N N N N N 134.601 128.883 171.413 -5.932 -2.083 -0.557 C24 A1L6R 8  
A1L6R C25 C9  C 0 1 N N N N N N 135.675 129.891 171.729 -6.607 -3.209 -1.296 C25 A1L6R 9  
A1L6R C26 C10 C 0 1 Y N N N N N 134.565 128.205 170.208 -5.504 -0.949 -1.229 C26 A1L6R 10 
A1L6R C30 C11 C 0 1 Y N N N N N 128.293 128.711 165.498 1.635  -1.450 0.048  C30 A1L6R 11 
A1L6R C31 C12 C 0 1 Y N N N N N 127.879 129.796 164.590 2.942  -2.079 0.332  C31 A1L6R 12 
A1L6R C32 C13 C 0 1 Y N N N N N 126.765 130.571 164.873 3.008  -3.447 0.603  C32 A1L6R 13 
A1L6R C01 C14 C 0 1 N N N N N N 124.210 127.728 165.282 2.484  2.152  3.137  C01 A1L6R 14 
A1L6R C03 C15 C 0 1 Y N N N N N 125.347 128.554 167.202 2.700  1.635  0.826  C03 A1L6R 15 
A1L6R C04 C16 C 0 1 Y N N N N N 124.294 129.139 167.896 3.649  2.642  0.747  C04 A1L6R 16 
A1L6R C05 C17 C 0 1 Y N N N N N 124.550 130.147 168.807 4.266  2.921  -0.459 C05 A1L6R 17 
A1L6R C06 C18 C 0 1 Y N N N N N 125.840 130.586 169.044 3.939  2.199  -1.591 C06 A1L6R 18 
A1L6R C07 C19 C 0 1 Y N N N N N 126.903 130.006 168.359 2.991  1.189  -1.522 C07 A1L6R 19 
A1L6R C09 C20 C 0 1 N N N N N N 128.460 131.450 169.433 3.351  0.825  -3.844 C09 A1L6R 20 
A1L6R C33 C21 C 0 1 Y N N N N N 126.403 131.567 163.993 4.238  -4.021 0.866  C33 A1L6R 21 
A1L6R C34 C22 C 0 1 Y N N N N N 127.157 131.764 162.856 5.365  -3.209 0.852  C34 A1L6R 22 
A1L6R C35 C23 C 0 1 Y N N N N N 128.257 130.948 162.624 5.228  -1.861 0.577  C35 A1L6R 23 
A1L6R C36 C24 C 0 1 N N N N N N 129.117 131.105 161.406 6.449  -0.978 0.560  C36 A1L6R 24 
A1L6R N11 N1  N 0 1 Y N N N N N 127.749 128.376 166.712 1.411  -0.121 -0.235 N11 A1L6R 25 
A1L6R N13 N2  N 0 1 N N N N N N 128.225 126.652 168.351 -0.627 1.151  -0.734 N13 A1L6R 26 
A1L6R N22 N3  N 0 1 Y N N N N N 132.639 127.671 172.050 -5.134 -1.146 1.428  N22 A1L6R 27 
A1L6R N27 N4  N 0 1 Y N N N N N 133.613 127.300 169.916 -4.915 0.020  -0.546 N27 A1L6R 28 
A1L6R N28 N5  N 0 1 Y N N N N N 129.400 126.987 166.264 -0.455 -1.206 -0.266 N28 A1L6R 29 
A1L6R N29 N6  N 0 1 Y N N N N N 129.275 127.891 165.222 0.469  -2.053 0.014  N29 A1L6R 30 
A1L6R N37 N7  N 0 1 Y N N N N N 128.611 129.975 163.478 4.045  -1.339 0.324  N37 A1L6R 31 
A1L6R O02 O1  O 0 1 N N N N N N 125.193 127.557 166.296 2.094  1.362  2.012  O02 A1L6R 32 
A1L6R O08 O2  O 0 1 N N N N N N 128.195 130.379 168.533 2.671  0.478  -2.636 O08 A1L6R 33 
A1L6R O15 O3  O 0 1 N N N N N N 128.552 124.965 170.125 -2.732 0.056  -1.273 O15 A1L6R 34 
A1L6R O16 O4  O 0 1 N N N N N N 130.016 124.942 168.128 -2.628 2.511  -0.993 O16 A1L6R 35 
A1L6R O20 O5  O 0 1 N N N N N N 132.131 125.150 169.565 -4.602 2.290  1.059  O20 A1L6R 36 
A1L6R S14 S1  S 0 1 N N N N N N 129.278 125.676 169.113 -2.274 1.202  -0.570 S14 A1L6R 37 
A1L6R H1  H1  H 0 1 N N N N N N 130.751 127.510 169.190 -2.144 0.058  1.545  H1  A1L6R 38 
A1L6R H2  H2  H 0 1 N N N N N N 130.279 128.280 171.533 -2.285 3.106  1.630  H2  A1L6R 39 
A1L6R H3  H3  H 0 1 N N N N N N 128.806 128.153 170.513 -2.043 2.039  3.033  H3  A1L6R 40 
A1L6R H4  H4  H 0 1 N N N N N N 129.168 126.883 171.730 -0.802 2.132  1.761  H4  A1L6R 41 
A1L6R H5  H5  H 0 1 N N N N N N 131.313 125.529 171.443 -4.231 0.927  2.566  H5  A1L6R 42 
A1L6R H6  H6  H 0 1 N N N N N N 133.590 129.075 173.273 -6.055 -3.020 1.370  H6  A1L6R 43 
A1L6R H7  H7  H 0 1 N N N N N N 135.348 130.890 171.405 -7.683 -3.037 -1.317 H7  A1L6R 44 
A1L6R H8  H8  H 0 1 N N N N N N 135.862 129.900 172.813 -6.227 -3.253 -2.317 H8  A1L6R 45 
A1L6R H9  H9  H 0 1 N N N N N N 136.600 129.619 171.200 -6.399 -4.152 -0.791 H9  A1L6R 46 
A1L6R H10 H10 H 0 1 N N N N N N 135.330 128.410 169.474 -5.648 -0.857 -2.295 H10 A1L6R 47 
A1L6R H11 H11 H 0 1 N N N N N N 126.189 130.396 165.770 2.111  -4.049 0.606  H11 A1L6R 48 
A1L6R H12 H12 H 0 1 N N N N N N 124.201 126.845 164.627 2.273  3.202  2.935  H12 A1L6R 49 
A1L6R H13 H13 H 0 1 N N N N N N 123.221 127.849 165.747 1.927  1.832  4.017  H13 A1L6R 50 
A1L6R H14 H14 H 0 1 N N N N N N 124.448 128.623 164.688 3.552  2.025  3.317  H14 A1L6R 51 
A1L6R H15 H15 H 0 1 N N N N N N 123.281 128.808 167.724 3.908  3.210  1.629  H15 A1L6R 52 
A1L6R H16 H16 H 0 1 N N N N N N 123.729 130.599 169.343 5.004  3.707  -0.516 H16 A1L6R 53 
A1L6R H17 H17 H 0 1 N N N N N N 126.021 131.376 169.758 4.422  2.421  -2.530 H17 A1L6R 54 
A1L6R H18 H18 H 0 1 N N N N N N 129.543 131.638 169.471 3.003  0.183  -4.653 H18 A1L6R 55 
A1L6R H19 H19 H 0 1 N N N N N N 127.942 132.357 169.087 3.143  1.866  -4.091 H19 A1L6R 56 
A1L6R H20 H20 H 0 1 N N N N N N 128.099 131.183 170.437 4.424  0.690  -3.709 H20 A1L6R 57 
A1L6R H21 H21 H 0 1 N N N N N N 125.540 132.185 164.191 4.321  -5.076 1.079  H21 A1L6R 58 
A1L6R H22 H22 H 0 1 N N N N N N 126.896 132.543 162.155 6.340  -3.628 1.054  H22 A1L6R 59 
A1L6R H23 H23 H 0 1 N N N N N N 129.925 130.359 161.428 6.869  -0.957 -0.445 H23 A1L6R 60 
A1L6R H24 H24 H 0 1 N N N N N N 128.506 130.956 160.504 6.171  0.032  0.859  H24 A1L6R 61 
A1L6R H25 H25 H 0 1 N N N N N N 129.551 132.116 161.392 7.191  -1.371 1.255  H25 A1L6R 62 
A1L6R H26 H26 H 0 1 N N N N N N 128.005 127.372 169.009 -0.146 1.933  -1.047 H26 A1L6R 63 
A1L6R H27 H27 H 0 1 N N N N N N 131.460 124.948 168.923 -4.486 2.460  0.114  H27 A1L6R 64 
# 
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 
A1L6R C36 C35 SING N N 1  
A1L6R C35 C34 DOUB Y N 2  
A1L6R C35 N37 SING Y N 3  
A1L6R C34 C33 SING Y N 4  
A1L6R N37 C31 DOUB Y N 5  
A1L6R C33 C32 DOUB Y N 6  
A1L6R C31 C32 SING Y N 7  
A1L6R C31 C30 SING N N 8  
A1L6R N29 C30 DOUB Y N 9  
A1L6R N29 N28 SING Y N 10 
A1L6R C01 O02 SING N N 11 
A1L6R C30 N11 SING Y N 12 
A1L6R N28 C12 DOUB Y N 13 
A1L6R O02 C03 SING N N 14 
A1L6R N11 C12 SING Y N 15 
A1L6R N11 C10 SING N N 16 
A1L6R C12 N13 SING N N 17 
A1L6R C03 C10 DOUB Y N 18 
A1L6R C03 C04 SING Y N 19 
A1L6R C10 C07 SING Y N 20 
A1L6R C04 C05 DOUB Y N 21 
A1L6R O16 S14 DOUB N N 22 
A1L6R N13 S14 SING N N 23 
A1L6R C07 O08 SING N N 24 
A1L6R C07 C06 DOUB Y N 25 
A1L6R O08 C09 SING N N 26 
A1L6R C05 C06 SING Y N 27 
A1L6R S14 C17 SING N N 28 
A1L6R S14 O15 DOUB N N 29 
A1L6R O20 C19 SING N N 30 
A1L6R N27 C26 DOUB Y N 31 
A1L6R N27 C21 SING Y N 32 
A1L6R C17 C19 SING N N 33 
A1L6R C17 C18 SING N N 34 
A1L6R C26 C24 SING Y N 35 
A1L6R C19 C21 SING N N 36 
A1L6R C21 N22 DOUB Y N 37 
A1L6R C24 C25 SING N N 38 
A1L6R C24 C23 DOUB Y N 39 
A1L6R N22 C23 SING Y N 40 
A1L6R C17 H1  SING N N 41 
A1L6R C18 H2  SING N N 42 
A1L6R C18 H3  SING N N 43 
A1L6R C18 H4  SING N N 44 
A1L6R C19 H5  SING N N 45 
A1L6R C23 H6  SING N N 46 
A1L6R C25 H7  SING N N 47 
A1L6R C25 H8  SING N N 48 
A1L6R C25 H9  SING N N 49 
A1L6R C26 H10 SING N N 50 
A1L6R C32 H11 SING N N 51 
A1L6R C01 H12 SING N N 52 
A1L6R C01 H13 SING N N 53 
A1L6R C01 H14 SING N N 54 
A1L6R C04 H15 SING N N 55 
A1L6R C05 H16 SING N N 56 
A1L6R C06 H17 SING N N 57 
A1L6R C09 H18 SING N N 58 
A1L6R C09 H19 SING N N 59 
A1L6R C09 H20 SING N N 60 
A1L6R C33 H21 SING N N 61 
A1L6R C34 H22 SING N N 62 
A1L6R C36 H23 SING N N 63 
A1L6R C36 H24 SING N N 64 
A1L6R C36 H25 SING N N 65 
A1L6R N13 H26 SING N N 66 
A1L6R O20 H27 SING N N 67 
# 
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 
A1L6R InChI            InChI                1.06  "InChI=1S/C24H27N7O5S/c1-14-12-25-22(26-13-14)21(32)16(3)37(33,34)30-24-29-28-23(17-9-6-8-15(2)27-17)31(24)20-18(35-4)10-7-11-19(20)36-5/h6-13,16,21,32H,1-5H3,(H,29,30)/t16-,21+/m0/s1" 
A1L6R InChIKey         InChI                1.06  HNGYVRSMVVCWGF-HRAATJIYSA-N                                                                                                                                                              
A1L6R SMILES_CANONICAL CACTVS               3.385 "COc1cccc(OC)c1n2c(N[S](=O)(=O)[C@@H](C)[C@@H](O)c3ncc(C)cn3)nnc2c4cccc(C)n4"                                                                                                            
A1L6R SMILES           CACTVS               3.385 "COc1cccc(OC)c1n2c(N[S](=O)(=O)[CH](C)[CH](O)c3ncc(C)cn3)nnc2c4cccc(C)n4"                                                                                                                
A1L6R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)[C@@H](C)[C@H](c4ncc(cn4)C)O"                                                                                                               
A1L6R SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)c2nnc(n2c3c(cccc3OC)OC)NS(=O)(=O)C(C)C(c4ncc(cn4)C)O"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1L6R 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(1~{S},2~{S})-~{N}-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-oxidanyl-propane-2-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 
A1L6R "Create component" 2024-12-09 PDBJ 
A1L6R "Initial release"  2025-09-17 RCSB 
# 
