data_XWF
# 
_chem_comp.id                                    XWF 
_chem_comp.name                                  "5-tert-butyl-2-methyl-4-{[5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}benzonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H24 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-08 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        328.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XWF 
_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        7G3A 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
XWF C10 C1  C 0 1 N N N N N N -11.630 10.384 48.942 4.598  -2.149 1.258  C10 XWF 1  
XWF C13 C2  C 0 1 Y N N N N N -11.446 4.894  42.916 -3.932 -0.994 -0.006 C13 XWF 2  
XWF C15 C3  C 0 1 Y N N N N N -12.612 5.406  44.907 -1.560 -1.370 0.010  C15 XWF 3  
XWF C16 C4  C 0 1 Y N N N N N -12.694 6.773  44.517 -1.347 0.004  0.007  C16 XWF 4  
XWF C17 C5  C 0 1 Y N N N N N -12.125 7.240  43.272 -2.427 0.878  0.009  C17 XWF 5  
XWF C18 C6  C 0 1 N N N N N N -11.915 3.008  44.503 -3.073 -3.359 0.007  C18 XWF 6  
XWF C19 C7  C 0 1 N N N N N N -10.804 3.992  42.040 -5.268 -1.509 -0.013 C19 XWF 7  
XWF C20 C8  C 0 1 N N N N N N -12.162 8.718  42.786 -2.190 2.366  0.006  C20 XWF 8  
XWF C21 C9  C 0 1 N N N N N N -13.612 9.151  42.542 -3.534 3.097  0.009  C21 XWF 9  
XWF C22 C10 C 0 1 N N N N N N -11.522 9.666  43.811 -1.393 2.759  1.252  C22 XWF 10 
XWF C23 C11 C 0 1 N N N N N N -11.384 8.908  41.477 -1.402 2.755  -1.247 C23 XWF 11 
XWF C1  C12 C 0 1 N N N N N N -13.876 7.320  46.594 0.983  -0.462 0.001  C1  XWF 12 
XWF C2  C13 C 0 1 N N N N N N -14.476 8.433  47.459 2.306  0.260  -0.004 C2  XWF 13 
XWF N3  N1  N 0 1 N N N N N N -15.726 8.420  47.927 2.463  1.544  -0.006 N3  XWF 14 
XWF N4  N2  N 0 1 N N N N N N -15.845 9.545  48.695 3.838  1.816  -0.010 N4  XWF 15 
XWF C5  C14 C 0 1 N N N N N N -14.692 10.312 48.742 4.481  0.630  -0.011 C5  XWF 16 
XWF N6  N3  N 0 1 N N N N N N -13.772 9.595  47.975 3.543  -0.338 -0.001 N6  XWF 17 
XWF C7  C15 C 0 1 N N N N N N -12.404 10.065 47.686 3.798  -1.780 0.007  C7  XWF 18 
XWF O8  O1  O 0 1 N N N N N N -14.545 11.348 49.326 5.688  0.464  -0.014 O8  XWF 19 
XWF C9  C16 C 0 1 N N N N N N -12.433 11.266 46.748 4.597  -2.164 -1.240 C9  XWF 20 
XWF O11 O2  O 0 1 N N N N N N -13.294 7.727  45.329 -0.080 0.492  0.002  O11 XWF 21 
XWF C12 C17 C 0 1 Y N N N N N -11.518 6.239  42.518 -3.714 0.387  -0.003 C12 XWF 22 
XWF C14 C18 C 0 1 Y N N N N N -11.996 4.454  44.081 -2.843 -1.870 0.004  C14 XWF 23 
XWF N24 N4  N 0 1 N N N N N N -10.284 3.277  41.288 -6.328 -1.918 -0.018 N24 XWF 24 
XWF H33 H1  H 0 1 N N N N N N -10.620 10.729 48.674 4.788  -3.223 1.264  H33 XWF 25 
XWF H34 H2  H 0 1 N N N N N N -12.150 11.175 49.502 5.546  -1.612 1.255  H34 XWF 26 
XWF H32 H3  H 0 1 N N N N N N -11.555 9.481  49.566 4.029  -1.876 2.147  H32 XWF 27 
XWF H36 H4  H 0 1 N N N N N N -13.031 5.097  45.854 -0.718 -2.046 0.008  H36 XWF 28 
XWF H37 H5  H 0 1 N N N N N N -10.995 2.846  45.084 -3.122 -3.722 -1.019 H37 XWF 29 
XWF H38 H6  H 0 1 N N N N N N -12.789 2.757  45.123 -2.251 -3.852 0.528  H38 XWF 30 
XWF H39 H7  H 0 1 N N N N N N -11.902 2.366  43.610 -4.011 -3.581 0.516  H39 XWF 31 
XWF H42 H8  H 0 1 N N N N N N -13.630 10.196 42.199 -4.096 2.820  0.901  H42 XWF 32 
XWF H40 H9  H 0 1 N N N N N N -14.063 8.505  41.774 -3.363 4.173  0.007  H40 XWF 33 
XWF H41 H10 H 0 1 N N N N N N -14.183 9.062  43.478 -4.102 2.817  -0.878 H41 XWF 34 
XWF H45 H11 H 0 1 N N N N N N -11.566 10.698 43.434 -0.436 2.238  1.250  H45 XWF 35 
XWF H44 H12 H 0 1 N N N N N N -12.069 9.600  44.763 -1.222 3.835  1.250  H44 XWF 36 
XWF H43 H13 H 0 1 N N N N N N -10.472 9.379  43.970 -1.955 2.482  2.144  H43 XWF 37 
XWF H46 H14 H 0 1 N N N N N N -11.435 9.963  41.169 -1.969 2.475  -2.134 H46 XWF 38 
XWF H47 H15 H 0 1 N N N N N N -10.333 8.621  41.630 -1.230 3.831  -1.249 H47 XWF 39 
XWF H48 H16 H 0 1 N N N N N N -11.826 8.276  40.693 -0.444 2.234  -1.249 H48 XWF 40 
XWF H25 H17 H 0 1 N N N N N N -13.087 6.828  47.182 0.908  -1.089 -0.888 H25 XWF 41 
XWF H26 H18 H 0 1 N N N N N N -14.676 6.597  46.377 0.913  -1.086 0.892  H26 XWF 42 
XWF H27 H19 H 0 1 N N N N N N -16.686 9.791  49.178 4.250  2.694  -0.013 H27 XWF 43 
XWF H28 H20 H 0 1 N N N N N N -11.871 9.256  47.166 2.850  -2.317 0.010  H28 XWF 44 
XWF H31 H21 H 0 1 N N N N N N -11.404 11.599 46.546 5.545  -1.627 -1.244 H31 XWF 45 
XWF H29 H22 H 0 1 N N N N N N -12.918 10.981 45.803 4.787  -3.237 -1.234 H29 XWF 46 
XWF H30 H23 H 0 1 N N N N N N -12.998 12.084 47.218 4.027  -1.901 -2.132 H30 XWF 47 
XWF H35 H24 H 0 1 N N N N N N -11.076 6.513  41.571 -4.552 1.067  -0.011 H35 XWF 48 
# 
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 
XWF C1  C2  SING N N 1  
XWF C1  O11 SING N N 2  
XWF C2  N3  DOUB N N 3  
XWF C2  N6  SING N N 4  
XWF N3  N4  SING N N 5  
XWF N4  C5  SING N N 6  
XWF C5  N6  SING N N 7  
XWF C5  O8  DOUB N N 8  
XWF N6  C7  SING N N 9  
XWF C7  C9  SING N N 10 
XWF C7  C10 SING N N 11 
XWF O11 C16 SING N N 12 
XWF C12 C13 DOUB Y N 13 
XWF C12 C17 SING Y N 14 
XWF C13 C14 SING Y N 15 
XWF C13 C19 SING N N 16 
XWF C14 C15 DOUB Y N 17 
XWF C14 C18 SING N N 18 
XWF C15 C16 SING Y N 19 
XWF C16 C17 DOUB Y N 20 
XWF C17 C20 SING N N 21 
XWF C19 N24 TRIP N N 22 
XWF C20 C21 SING N N 23 
XWF C20 C22 SING N N 24 
XWF C20 C23 SING N N 25 
XWF C10 H33 SING N N 26 
XWF C10 H34 SING N N 27 
XWF C10 H32 SING N N 28 
XWF C15 H36 SING N N 29 
XWF C18 H37 SING N N 30 
XWF C18 H38 SING N N 31 
XWF C18 H39 SING N N 32 
XWF C21 H42 SING N N 33 
XWF C21 H40 SING N N 34 
XWF C21 H41 SING N N 35 
XWF C22 H45 SING N N 36 
XWF C22 H44 SING N N 37 
XWF C22 H43 SING N N 38 
XWF C23 H46 SING N N 39 
XWF C23 H47 SING N N 40 
XWF C23 H48 SING N N 41 
XWF C1  H25 SING N N 42 
XWF C1  H26 SING N N 43 
XWF N4  H27 SING N N 44 
XWF C7  H28 SING N N 45 
XWF C9  H31 SING N N 46 
XWF C9  H29 SING N N 47 
XWF C9  H30 SING N N 48 
XWF C12 H35 SING N N 49 
# 
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 
XWF SMILES           ACDLabs              12.01 "CC(C)(C)c1cc(C#N)c(C)cc1OCC1=NNC(=O)N1C(C)C"                                                                             
XWF InChI            InChI                1.06  "InChI=1S/C18H24N4O2/c1-11(2)22-16(20-21-17(22)23)10-24-15-7-12(3)13(9-19)8-14(15)18(4,5)6/h7-8,11H,10H2,1-6H3,(H,21,23)" 
XWF InChIKey         InChI                1.06  GKEHAUWILITGHM-UHFFFAOYSA-N                                                                                               
XWF SMILES_CANONICAL CACTVS               3.385 "CC(C)N1C(=O)NN=C1COc2cc(C)c(cc2C(C)(C)C)C#N"                                                                             
XWF SMILES           CACTVS               3.385 "CC(C)N1C(=O)NN=C1COc2cc(C)c(cc2C(C)(C)C)C#N"                                                                             
XWF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=NNC(=O)N2C(C)C"                                                                             
XWF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=NNC(=O)N2C(C)C"                                                                             
# 
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 
XWF "SYSTEMATIC NAME" ACDLabs              12.01 "5-tert-butyl-2-methyl-4-{[5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}benzonitrile"          
XWF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-~{tert}-butyl-2-methyl-4-[(5-oxidanylidene-4-propan-2-yl-1~{H}-1,2,4-triazol-3-yl)methoxy]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XWF "Create component" 2023-06-08 RCSB 
XWF "Initial release"  2024-12-18 RCSB 
# 
