data_XNU
# 
_chem_comp.id                                    XNU 
_chem_comp.name                                  "N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H29 F2 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-06 
_chem_comp.pdbx_modified_date                    2024-08-16 
_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                        513.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XNU 
_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        8UVO 
_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 
XNU C10 C1  C 0 1 Y N N N N N 121.682 128.450 165.019 -3.561  1.191  -1.746 C10 XNU 1  
XNU C13 C2  C 0 1 Y N N N N N 122.851 126.530 164.163 -1.558  0.824  -0.475 C13 XNU 2  
XNU C15 C3  C 0 1 N N N N N N 124.001 124.539 163.701 0.375   0.433  0.853  C15 XNU 3  
XNU C21 C4  C 0 1 N N N N N N 130.344 122.868 162.900 6.671   0.582  0.397  C21 XNU 4  
XNU C22 C5  C 0 1 N N N N N N 130.229 121.182 162.725 12.927  1.364  0.167  C22 XNU 5  
XNU C24 C6  C 0 1 N N N N N N 132.037 121.107 164.461 10.510  0.730  0.140  C24 XNU 6  
XNU C26 C7  C 0 1 N N N N N N 131.651 123.341 163.216 8.094   0.095  0.113  C26 XNU 7  
XNU C28 C8  C 0 1 Y N N N N N 126.616 124.907 165.439 2.382   -1.763 -0.063 C28 XNU 8  
XNU C01 C9  C 0 1 N N N N N N 116.458 133.411 164.984 -12.399 -0.379 1.703  C01 XNU 9  
XNU C02 C10 C 0 1 N N N N N N 115.797 133.223 166.348 -10.873 -0.352 1.802  C02 XNU 10 
XNU C03 C11 C 0 1 N N N N N N 115.945 131.797 166.871 -10.293 0.130  0.497  C03 XNU 11 
XNU C06 C12 C 0 1 N N N N N N 117.026 129.530 166.747 -8.394  0.705  -0.918 C06 XNU 12 
XNU C07 C13 C 0 1 N N N N N N 118.278 128.862 166.165 -6.926  0.730  -0.823 C07 XNU 13 
XNU C08 C14 C 0 1 N N N N N N 119.261 128.343 165.727 -5.754  0.751  -0.747 C08 XNU 14 
XNU C09 C15 C 0 1 Y N N N N N 120.533 127.690 165.170 -4.326  0.777  -0.655 C09 XNU 15 
XNU C11 C16 C 0 1 Y N N N N N 122.841 127.872 164.518 -2.184  1.214  -1.653 C11 XNU 16 
XNU C16 C17 C 0 1 Y N N N N N 125.409 123.972 163.441 1.877   0.524  0.762  C16 XNU 17 
XNU C19 C18 C 0 1 Y N N N N N 127.513 123.473 163.617 3.984   0.066  0.433  C19 XNU 18 
XNU C23 C19 C 0 1 N N N N N N 131.337 120.503 163.094 11.504  1.850  0.451  C23 XNU 19 
XNU C25 C20 C 0 1 N N N N N N 132.519 122.465 164.235 9.088   1.216  0.424  C25 XNU 20 
XNU C29 C21 C 0 1 Y N N N N N 127.100 124.305 166.587 1.638   -1.955 -1.219 C29 XNU 21 
XNU C31 C22 C 0 1 Y N N N N N 126.864 126.258 167.780 1.681   -4.242 -0.942 C31 XNU 22 
XNU C32 C23 C 0 1 Y N N N N N 126.372 126.931 166.674 2.424   -4.131 0.219  C32 XNU 23 
XNU C33 C24 C 0 1 Y N N N N N 126.249 126.245 165.476 2.785   -2.873 0.674  C33 XNU 24 
XNU C34 C25 C 0 1 Y N N N N N 121.700 125.769 164.315 -2.315  0.411  0.613  C34 XNU 25 
XNU C35 C26 C 0 1 Y N N N N N 120.541 126.348 164.818 -3.693  0.386  0.529  C35 XNU 26 
XNU F12 F1  F 0 1 N N N N N N 123.963 128.634 164.378 -1.443  1.615  -2.710 F12 XNU 27 
XNU F36 F2  F 0 1 N N N N N N 119.411 125.598 164.965 -4.428  -0.016 1.588  F36 XNU 28 
XNU N05 N1  N 0 1 N N N N N N 116.889 130.887 166.246 -8.958  0.236  0.351  N05 XNU 29 
XNU N17 N2  N 0 1 Y N N N N N 125.744 123.213 162.421 2.608   1.560  1.065  N17 XNU 30 
XNU N18 N3  N 0 1 Y N N N N N 127.046 122.906 162.527 3.851   1.296  0.872  N18 XNU 31 
XNU N27 N4  N 0 1 Y N N N N N 126.509 124.145 164.209 2.727   -0.468 0.353  N27 XNU 32 
XNU N30 N5  N 0 1 Y N N N N N 127.206 124.987 167.709 1.315   -3.170 -1.617 N30 XNU 33 
XNU O04 O1  O 0 1 N N N N N N 115.291 131.433 167.791 -11.029 0.423  -0.422 O04 XNU 34 
XNU O14 O2  O 0 1 N N N N N N 124.021 125.936 163.653 -0.202  0.847  -0.387 O14 XNU 35 
XNU S20 S1  S 0 1 N N N N N N 129.232 123.373 164.232 5.495   -0.744 0.029  S20 XNU 36 
XNU H1  H1  H 0 1 N N N N N N 121.676 129.495 165.292 -4.046  1.490  -2.664 H1  XNU 37 
XNU H2  H2  H 0 1 N N N N N N 123.310 124.160 162.933 0.086   -0.596 1.063  H2  XNU 38 
XNU H3  H3  H 0 1 N N N N N N 123.658 124.215 164.695 0.020   1.082  1.653  H3  XNU 39 
XNU H4  H4  H 0 1 N N N N N N 130.009 123.305 161.948 6.586   0.862  1.447  H4  XNU 40 
XNU H5  H5  H 0 1 N N N N N N 130.354 121.771 162.817 6.451   1.447  -0.229 H5  XNU 41 
XNU H6  H6  H 0 1 N N N N N N 129.811 120.734 161.812 13.012  1.084  -0.883 H6  XNU 42 
XNU H7  H7  H 0 1 N N N N N N 129.483 121.133 163.532 13.635  2.162  0.389  H7  XNU 43 
XNU H8  H8  H 0 1 N N N N N N 130.491 122.233 162.531 13.147  0.499  0.793  H8  XNU 44 
XNU H9  H9  H 0 1 N N N N N N 131.295 121.117 165.273 10.595  0.450  -0.910 H9  XNU 45 
XNU H10 H10 H 0 1 N N N N N N 132.884 120.466 164.747 10.730  -0.135 0.765  H10 XNU 46 
XNU H11 H11 H 0 1 N N N N N N 132.215 123.409 162.274 8.314   -0.770 0.738  H11 XNU 47 
XNU H12 H12 H 0 1 N N N N N N 131.543 124.345 163.652 8.179   -0.185 -0.937 H12 XNU 48 
XNU H13 H13 H 0 1 N N N N N N 116.324 134.451 164.651 -12.700 -1.053 0.901  H13 XNU 49 
XNU H14 H14 H 0 1 N N N N N N 117.532 133.187 165.063 -12.818 -0.728 2.647  H14 XNU 50 
XNU H15 H15 H 0 1 N N N N N N 115.994 132.731 164.255 -12.767 0.625  1.491  H15 XNU 51 
XNU H16 H16 H 0 1 N N N N N N 116.264 133.913 167.066 -10.572 0.322  2.604  H16 XNU 52 
XNU H17 H17 H 0 1 N N N N N N 114.726 133.457 166.258 -10.504 -1.355 2.014  H17 XNU 53 
XNU H18 H18 H 0 1 N N N N N N 116.139 128.947 166.459 -8.763  1.708  -1.130 H18 XNU 54 
XNU H19 H19 H 0 1 N N N N N N 117.107 129.556 167.844 -8.695  0.030  -1.720 H19 XNU 55 
XNU H20 H20 H 0 1 N N N N N N 131.061 119.454 163.276 11.419  2.131  1.501  H20 XNU 56 
XNU H21 H21 H 0 1 N N N N N N 132.068 120.553 162.274 11.284  2.715  -0.175 H21 XNU 57 
XNU H22 H22 H 0 1 N N N N N N 132.533 122.986 165.204 9.002   1.496  1.474  H22 XNU 58 
XNU H23 H23 H 0 1 N N N N N N 133.543 122.400 163.839 8.868   2.081  -0.202 H23 XNU 59 
XNU H24 H24 H 0 1 N N N N N N 127.394 123.266 166.563 1.319   -1.101 -1.798 H24 XNU 60 
XNU H25 H25 H 0 1 N N N N N N 126.969 126.784 168.717 1.397   -5.220 -1.301 H25 XNU 61 
XNU H26 H26 H 0 1 N N N N N N 126.089 127.971 166.744 2.719   -5.015 0.765  H26 XNU 62 
XNU H27 H27 H 0 1 N N N N N N 125.876 126.740 164.592 3.365   -2.757 1.577  H27 XNU 63 
XNU H28 H28 H 0 1 N N N N N N 121.705 124.724 164.042 -1.825  0.109  1.527  H28 XNU 64 
XNU H29 H29 H 0 1 N N N N N N 117.444 131.194 165.472 -8.369  0.001  1.085  H29 XNU 65 
# 
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 
XNU C10 C09 DOUB Y N 1  
XNU C10 C11 SING Y N 2  
XNU C13 C11 DOUB Y N 3  
XNU C13 C34 SING Y N 4  
XNU C13 O14 SING N N 5  
XNU C15 C16 SING N N 6  
XNU C15 O14 SING N N 7  
XNU C21 C26 SING N N 8  
XNU C21 S20 SING N N 9  
XNU C22 C23 SING N N 10 
XNU C24 C23 SING N N 11 
XNU C24 C25 SING N N 12 
XNU C26 C25 SING N N 13 
XNU C28 C29 DOUB Y N 14 
XNU C28 C33 SING Y N 15 
XNU C28 N27 SING N N 16 
XNU C01 C02 SING N N 17 
XNU C02 C03 SING N N 18 
XNU C03 N05 SING N N 19 
XNU C03 O04 DOUB N N 20 
XNU C06 C07 SING N N 21 
XNU C06 N05 SING N N 22 
XNU C07 C08 TRIP N N 23 
XNU C08 C09 SING N N 24 
XNU C09 C35 SING Y N 25 
XNU C11 F12 SING N N 26 
XNU C16 N17 DOUB Y N 27 
XNU C16 N27 SING Y N 28 
XNU C19 N18 DOUB Y N 29 
XNU C19 N27 SING Y N 30 
XNU C19 S20 SING N N 31 
XNU C29 N30 SING Y N 32 
XNU C31 C32 SING Y N 33 
XNU C31 N30 DOUB Y N 34 
XNU C32 C33 DOUB Y N 35 
XNU C34 C35 DOUB Y N 36 
XNU C35 F36 SING N N 37 
XNU N17 N18 SING Y N 38 
XNU C10 H1  SING N N 39 
XNU C15 H2  SING N N 40 
XNU C15 H3  SING N N 41 
XNU C21 H4  SING N N 42 
XNU C21 H5  SING N N 43 
XNU C22 H6  SING N N 44 
XNU C22 H7  SING N N 45 
XNU C22 H8  SING N N 46 
XNU C24 H9  SING N N 47 
XNU C24 H10 SING N N 48 
XNU C26 H11 SING N N 49 
XNU C26 H12 SING N N 50 
XNU C01 H13 SING N N 51 
XNU C01 H14 SING N N 52 
XNU C01 H15 SING N N 53 
XNU C02 H16 SING N N 54 
XNU C02 H17 SING N N 55 
XNU C06 H18 SING N N 56 
XNU C06 H19 SING N N 57 
XNU C23 H20 SING N N 58 
XNU C23 H21 SING N N 59 
XNU C25 H22 SING N N 60 
XNU C25 H23 SING N N 61 
XNU C29 H24 SING N N 62 
XNU C31 H25 SING N N 63 
XNU C32 H26 SING N N 64 
XNU C33 H27 SING N N 65 
XNU C34 H28 SING N N 66 
XNU N05 H29 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 
XNU SMILES           ACDLabs              12.01 "CCC(=O)NCC#Cc1cc(F)c(cc1F)OCc1nnc(SCCCCCC)n1c1cnccc1"                                                                                                                               
XNU InChI            InChI                1.06  "InChI=1S/C26H29F2N5O2S/c1-3-5-6-7-14-36-26-32-31-24(33(26)20-11-9-12-29-17-20)18-35-23-16-21(27)19(15-22(23)28)10-8-13-30-25(34)4-2/h9,11-12,15-17H,3-7,13-14,18H2,1-2H3,(H,30,34)" 
XNU InChIKey         InChI                1.06  UTKQBJRDKCNYBY-UHFFFAOYSA-N                                                                                                                                                          
XNU SMILES_CANONICAL CACTVS               3.385 "CCCCCCSc1nnc(COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3"                                                                                                                               
XNU SMILES           CACTVS               3.385 "CCCCCCSc1nnc(COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3"                                                                                                                               
XNU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#CCNC(=O)CC)F"                                                                                                                               
XNU SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#CCNC(=O)CC)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 
XNU "SYSTEMATIC NAME" ACDLabs              12.01 "N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide" 
XNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[2,5-bis(fluoranyl)-4-[(5-hexylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-ynyl]propanamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XNU "Create component" 2023-11-06 RCSB 
XNU "Initial release"  2024-08-21 RCSB 
# 
