data_XUX
# 
_chem_comp.id                                    XUX 
_chem_comp.name                                  "2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-1-methyl-1H-imidazole-5-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 Cl N4 O" 
_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                        328.796 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XUX 
_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        7G3F 
_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 
XUX C10  C1  C  0 1 N N N N N N -11.868 9.067  43.750 -0.197 2.789  1.353  C10  XUX 1  
XUX O14  O1  O  0 1 N N N N N N -13.558 7.255  45.011 0.469  0.168  0.301  O14  XUX 2  
XUX C15  C2  C  0 1 N N N N N N -13.976 6.956  46.383 1.173  -1.067 0.441  C15  XUX 3  
XUX C16  C3  C  0 1 Y N N N N N -14.424 8.112  47.222 2.647  -0.792 0.588  C16  XUX 4  
XUX C18  C4  C  0 1 Y N N N N N -15.670 9.458  48.334 4.569  -0.383 1.485  C18  XUX 5  
XUX C19  C5  C  0 1 Y N N N N N -14.387 9.925  48.476 4.765  -0.446 0.133  C19  XUX 6  
XUX C21  C6  C  0 1 N N N N N N -12.136 9.111  47.620 3.237  -0.871 -1.852 C21  XUX 7  
XUX C22  C7  C  0 1 N N N N N N -13.800 11.020 49.153 6.004  -0.273 -0.563 C22  XUX 8  
XUX C1   C8  C  0 1 Y N N N N N -11.646 5.656  42.366 -2.992 1.195  -0.127 C1   XUX 9  
XUX C2   C9  C  0 1 Y N N N N N -11.629 4.332  42.773 -3.632 -0.047 -0.133 C2   XUX 10 
XUX C3   C10 C  0 1 Y N N N N N -12.301 3.995  43.952 -2.879 -1.218 0.008  C3   XUX 11 
XUX C4   C11 C  0 1 Y N N N N N -12.945 4.941  44.717 -1.510 -1.141 0.153  C4   XUX 12 
XUX C5   C12 C  0 1 Y N N N N N -12.941 6.254  44.290 -0.879 0.097  0.158  C5   XUX 13 
XUX C6   C13 C  0 1 Y N N N N N -12.279 6.648  43.111 -1.624 1.262  0.018  C6   XUX 14 
XUX C7   C14 C  0 1 N N N N N N -12.303 8.107  42.621 -0.933 2.601  0.024  C7   XUX 15 
XUX C8   C15 C  0 1 N N N N N N -11.376 8.367  41.429 -1.971 3.712  -0.145 C8   XUX 16 
XUX C9   C16 C  0 1 N N N N N N -13.757 8.451  42.211 0.072  2.662  -1.128 C9   XUX 17 
XUX CL11 CL1 CL 0 0 N N N N N N -12.345 2.356  44.508 -3.668 -2.765 0.002  CL11 XUX 18 
XUX C12  C17 C  0 1 N N N N N N -10.943 3.349  41.977 -5.054 -0.121 -0.283 C12  XUX 19 
XUX N13  N1  N  0 1 N N N N N N -10.411 2.593  41.304 -6.182 -0.180 -0.403 N13  XUX 20 
XUX N17  N2  N  0 1 Y N N N N N -15.686 8.326  47.547 3.274  -0.600 1.719  N17  XUX 21 
XUX N20  N3  N  0 1 Y N N N N N -13.592 9.045  47.768 3.530  -0.710 -0.426 N20  XUX 22 
XUX N23  N4  N  0 1 N N N N N N -13.209 11.855 49.645 6.987  -0.136 -1.116 N23  XUX 23 
XUX H33  H1  H  0 1 N N N N N N -11.892 10.103 43.381 0.543  1.998  1.474  H33  XUX 24 
XUX H34  H2  H  0 1 N N N N N N -12.556 8.966  44.602 0.302  3.758  1.357  H34  XUX 25 
XUX H32  H3  H  0 1 N N N N N N -10.846 8.816  44.071 -0.913 2.746  2.174  H32  XUX 26 
XUX H36  H4  H  0 1 N N N N N N -14.811 6.242  46.328 0.812  -1.593 1.325  H36  XUX 27 
XUX H35  H5  H  0 1 N N N N N N -13.124 6.485  46.895 1.004  -1.683 -0.442 H35  XUX 28 
XUX H37  H6  H  0 1 N N N N N N -16.544 9.913  48.776 5.327  -0.192 2.229  H37  XUX 29 
XUX H38  H7  H  0 1 N N N N N N -11.749 9.976  48.178 2.983  0.098  -2.282 H38  XUX 30 
XUX H40  H8  H  0 1 N N N N N N -11.685 8.189  48.015 4.113  -1.276 -2.360 H40  XUX 31 
XUX H39  H9  H  0 1 N N N N N N -11.880 9.217  46.555 2.397  -1.555 -1.975 H39  XUX 32 
XUX H24  H10 H  0 1 N N N N N N -11.154 5.927  41.444 -3.568 2.101  -0.240 H24  XUX 33 
XUX H25  H11 H  0 1 N N N N N N -13.444 4.662  45.633 -0.928 -2.044 0.262  H25  XUX 34 
XUX H26  H12 H  0 1 N N N N N N -11.444 9.425  41.134 -2.687 3.668  0.675  H26  XUX 35 
XUX H28  H13 H  0 1 N N N N N N -10.340 8.132  41.713 -1.472 4.681  -0.141 H28  XUX 36 
XUX H27  H14 H  0 1 N N N N N N -11.678 7.731  40.584 -2.495 3.578  -1.092 H27  XUX 37 
XUX H29  H15 H  0 1 N N N N N N -13.802 9.491  41.856 -0.452 2.528  -2.074 H29  XUX 38 
XUX H30  H16 H  0 1 N N N N N N -14.081 7.775  41.406 0.572  3.631  -1.123 H30  XUX 39 
XUX H31  H17 H  0 1 N N N N N N -14.421 8.331  43.080 0.812  1.871  -1.007 H31  XUX 40 
# 
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 
XUX C1  C2   DOUB Y N 1  
XUX C1  C6   SING Y N 2  
XUX C2  C3   SING Y N 3  
XUX C2  C12  SING N N 4  
XUX C3  C4   DOUB Y N 5  
XUX C3  CL11 SING N N 6  
XUX C4  C5   SING Y N 7  
XUX C5  C6   DOUB Y N 8  
XUX C5  O14  SING N N 9  
XUX C6  C7   SING N N 10 
XUX C7  C8   SING N N 11 
XUX C7  C9   SING N N 12 
XUX C7  C10  SING N N 13 
XUX C12 N13  TRIP N N 14 
XUX O14 C15  SING N N 15 
XUX C15 C16  SING N N 16 
XUX C16 N17  DOUB Y N 17 
XUX C16 N20  SING Y N 18 
XUX N17 C18  SING Y N 19 
XUX C18 C19  DOUB Y N 20 
XUX C19 N20  SING Y N 21 
XUX C19 C22  SING N N 22 
XUX N20 C21  SING N N 23 
XUX C22 N23  TRIP N N 24 
XUX C10 H33  SING N N 25 
XUX C10 H34  SING N N 26 
XUX C10 H32  SING N N 27 
XUX C15 H36  SING N N 28 
XUX C15 H35  SING N N 29 
XUX C18 H37  SING N N 30 
XUX C21 H38  SING N N 31 
XUX C21 H40  SING N N 32 
XUX C21 H39  SING N N 33 
XUX C1  H24  SING N N 34 
XUX C4  H25  SING N N 35 
XUX C8  H26  SING N N 36 
XUX C8  H28  SING N N 37 
XUX C8  H27  SING N N 38 
XUX C9  H29  SING N N 39 
XUX C9  H30  SING N N 40 
XUX C9  H31  SING N N 41 
# 
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 
XUX SMILES           ACDLabs              12.01 "Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C)C#N"                                                                   
XUX InChI            InChI                1.06  "InChI=1S/C17H17ClN4O/c1-17(2,3)13-5-11(7-19)14(18)6-15(13)23-10-16-21-9-12(8-20)22(16)4/h5-6,9H,10H2,1-4H3" 
XUX InChIKey         InChI                1.06  PCCLEZGTWJCUIH-UHFFFAOYSA-N                                                                                  
XUX SMILES_CANONICAL CACTVS               3.385 "Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C#N"                                                                   
XUX SMILES           CACTVS               3.385 "Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C#N"                                                                   
XUX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C#N)Cl)C#N"                                                                   
XUX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C#N)Cl)C#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 
XUX "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-1-methyl-1H-imidazole-5-carbonitrile"     
XUX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2-~{tert}-butyl-5-chloranyl-4-cyano-phenoxy)methyl]-3-methyl-imidazole-4-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XUX "Create component" 2023-06-08 RCSB 
XUX "Initial release"  2024-12-18 RCSB 
# 
