data_XUO
# 
_chem_comp.id                                    XUO 
_chem_comp.name                                  "(1H-benzotriazol-5-yl){3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6(1H)-yl}methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H29 Cl N6 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                        493.000 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XUO 
_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        7G2T 
_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 
XUO C10  C1  C  0 1 N N N N N N -11.934 10.223 48.983 2.581  0.859  -0.773 C10  XUO 1  
XUO C11  C2  C  0 1 N N N N N N -12.405 9.619  47.673 1.697  0.865  0.488  C11  XUO 2  
XUO C13  C3  C  0 1 Y N N N N N -14.881 9.592  48.330 1.308  3.375  0.483  C13  XUO 3  
XUO C15  C4  C  0 1 N N N N N N -13.970 11.774 49.100 3.486  3.285  -0.653 C15  XUO 4  
XUO C18  C5  C  0 1 Y N N N N N -14.369 8.238  46.677 -0.553 2.174  0.286  C18  XUO 5  
XUO C20  C6  C  0 1 N N N N N N -14.295 6.798  44.782 -2.788 1.395  0.058  C20  XUO 6  
XUO C21  C7  C  0 1 Y N N N N N -13.366 6.041  43.872 -3.558 0.103  -0.033 C21  XUO 7  
XUO C22  C8  C  0 1 Y N N N N N -12.641 6.543  42.776 -4.940 0.122  -0.049 C22  XUO 8  
XUO C23  C9  C  0 1 Y N N N N N -11.871 5.638  42.022 -5.647 -1.063 -0.134 C23  XUO 9  
XUO C24  C10 C  0 1 Y N N N N N -11.822 4.304  42.381 -4.972 -2.268 -0.202 C24  XUO 10 
XUO C25  C11 C  0 1 Y N N N N N -12.538 3.786  43.448 -3.588 -2.287 -0.185 C25  XUO 11 
XUO C26  C12 C  0 1 Y N N N N N -13.323 4.677  44.159 -2.882 -1.101 -0.107 C26  XUO 12 
XUO C27  C13 C  0 1 N N N N N N -12.530 2.321  43.797 -2.851 -3.599 -0.259 C27  XUO 13 
XUO C1   C14 C  0 1 Y N N N N N -8.429  11.420 52.371 5.570  -2.815 -0.091 C1   XUO 14 
XUO C2   C15 C  0 1 Y N N N N N -8.343  12.571 51.593 4.475  -2.231 0.572  C2   XUO 15 
XUO C3   C16 C  0 1 Y N N N N N -9.435  12.952 50.780 4.256  -0.855 0.453  C3   XUO 16 
XUO C4   C17 C  0 1 Y N N N N N -10.572 12.132 50.753 5.119  -0.088 -0.317 C4   XUO 17 
XUO C5   C18 C  0 1 Y N N N N N -10.617 10.997 51.577 6.205  -0.687 -0.972 C5   XUO 18 
XUO C6   C19 C  0 1 Y N N N N N -9.541  10.626 52.372 6.425  -2.027 -0.859 C6   XUO 19 
XUO C7   C20 C  0 1 N N N N N N -11.783 12.498 49.903 4.893  1.366  -0.448 C7   XUO 20 
XUO O8   O1  O  0 1 N N N N N N -12.106 13.680 49.783 5.833  2.135  -0.396 O8   XUO 21 
XUO N9   N1  N  0 1 N N N N N N -12.526 11.529 49.330 3.644  1.840  -0.626 N9   XUO 22 
XUO C12  C21 C  0 1 Y N N N N N -13.805 9.175  47.577 0.838  2.116  0.421  C12  XUO 23 
XUO C14  C22 C  0 1 N N N N N N -14.862 10.580 49.461 2.772  3.749  0.630  C14  XUO 24 
XUO N16  N2  N  0 1 Y N N N N N -15.935 8.892  47.874 0.263  4.217  0.391  N16  XUO 25 
XUO N17  N3  N  0 1 Y N N N N N -15.651 8.038  46.840 -0.901 3.441  0.269  N17  XUO 26 
XUO O19  O2  O  0 1 N N N N N N -13.593 7.543  45.811 -1.394 1.110  0.190  O19  XUO 27 
XUO CL28 CL1 CL 0 0 N N N N N N -10.878 3.221  41.410 -5.859 -3.756 -0.307 CL28 XUO 28 
XUO C29  C23 C  0 1 N N N N N N -12.637 8.015  42.284 -5.676 1.435  0.025  C29  XUO 29 
XUO C30  C24 C  0 1 N N N N N N -11.531 8.326  41.256 -7.174 1.171  0.193  C30  XUO 30 
XUO C31  C25 C  0 1 N N N N N N -14.022 8.314  41.619 -5.163 2.240  1.221  C31  XUO 31 
XUO C32  C26 C  0 1 N N N N N N -12.436 9.041  43.434 -5.439 2.226  -1.262 C32  XUO 32 
XUO N33  N4  N  0 1 Y N N N N N -7.119  13.163 51.837 3.825  -3.217 1.234  N33  XUO 33 
XUO N34  N5  N  0 1 Y N N N N N -6.458  12.408 52.678 4.414  -4.344 1.040  N34  XUO 34 
XUO N35  N6  N  0 1 Y N N N N N -7.237  11.373 53.028 5.524  -4.154 0.204  N35  XUO 35 
XUO H40  H1  H  0 1 N N N N N N -10.843 10.350 48.924 3.017  -0.131 -0.906 H40  XUO 36 
XUO H39  H2  H  0 1 N N N N N N -12.178 9.516  49.789 1.974  1.109  -1.643 H39  XUO 37 
XUO H41  H3  H  0 1 N N N N N N -12.248 10.375 46.890 1.063  -0.021 0.503  H41  XUO 38 
XUO H42  H4  H  0 1 N N N N N N -11.770 8.744  47.470 2.322  0.891  1.381  H42  XUO 39 
XUO H45  H5  H  0 1 N N N N N N -14.278 12.635 49.711 4.466  3.757  -0.714 H45  XUO 40 
XUO H46  H6  H  0 1 N N N N N N -14.117 12.009 48.035 2.891  3.570  -1.521 H46  XUO 41 
XUO H48  H7  H  0 1 N N N N N N -14.972 6.080  45.268 -2.955 1.982  -0.844 H48  XUO 42 
XUO H49  H8  H  0 1 N N N N N N -14.882 7.504  44.176 -3.127 1.959  0.927  H49  XUO 43 
XUO H50  H9  H  0 1 N N N N N N -11.318 5.986  41.162 -6.727 -1.048 -0.146 H50  XUO 44 
XUO H51  H10 H  0 1 N N N N N N -13.928 4.300  44.970 -1.802 -1.115 -0.099 H51  XUO 45 
XUO H52  H11 H  0 1 N N N N N N -11.729 2.121  44.524 -2.661 -3.851 -1.303 H52  XUO 46 
XUO H53  H12 H  0 1 N N N N N N -13.500 2.043  44.234 -1.904 -3.514 0.273  H53  XUO 47 
XUO H54  H13 H  0 1 N N N N N N -12.355 1.728  42.887 -3.456 -4.382 0.199  H54  XUO 48 
XUO H36  H14 H  0 1 N N N N N N -9.394  13.857 50.191 3.419  -0.393 0.956  H36  XUO 49 
XUO H37  H15 H  0 1 N N N N N N -11.514 10.395 51.593 6.872  -0.083 -1.569 H37  XUO 50 
XUO H38  H16 H  0 1 N N N N N N -9.582  9.732  52.976 7.264  -2.480 -1.366 H38  XUO 51 
XUO H44  H17 H  0 1 N N N N N N -15.886 10.935 49.652 2.871  4.829  0.741  H44  XUO 52 
XUO H43  H18 H  0 1 N N N N N N -14.469 10.092 50.365 3.200  3.244  1.496  H43  XUO 53 
XUO H47  H19 H  0 1 N N N N N N -16.853 8.987  48.259 0.305  5.186  0.408  H47  XUO 54 
XUO H55  H20 H  0 1 N N N N N N -11.594 9.383  40.958 -7.343 0.607  1.111  H55  XUO 55 
XUO H57  H21 H  0 1 N N N N N N -10.547 8.130  41.706 -7.706 2.121  0.247  H57  XUO 56 
XUO H56  H22 H  0 1 N N N N N N -11.663 7.687  40.371 -7.540 0.598  -0.658 H56  XUO 57 
XUO H58  H23 H  0 1 N N N N N N -14.041 9.354  41.262 -4.284 2.812  0.923  H58  XUO 58 
XUO H59  H24 H  0 1 N N N N N N -14.175 7.632  40.769 -5.942 2.921  1.561  H59  XUO 59 
XUO H60  H25 H  0 1 N N N N N N -14.823 8.165  42.358 -4.896 1.560  2.029  H60  XUO 60 
XUO H62  H26 H  0 1 N N N N N N -12.443 10.061 43.022 -5.759 1.632  -2.118 H62  XUO 61 
XUO H63  H27 H  0 1 N N N N N N -13.251 8.936  44.165 -6.011 3.154  -1.230 H63  XUO 62 
XUO H61  H28 H  0 1 N N N N N N -11.472 8.852  43.929 -4.378 2.457  -1.357 H61  XUO 63 
XUO H64  H29 H  0 1 N N N N N N -6.977  10.663 53.683 6.141  -4.837 -0.102 H64  XUO 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 
XUO C1  C2   DOUB Y N 1  
XUO C1  C6   SING Y N 2  
XUO C1  N35  SING Y N 3  
XUO C2  C3   SING Y N 4  
XUO C2  N33  SING Y N 5  
XUO C3  C4   DOUB Y N 6  
XUO C4  C5   SING Y N 7  
XUO C4  C7   SING N N 8  
XUO C5  C6   DOUB Y N 9  
XUO C7  O8   DOUB N N 10 
XUO C7  N9   SING N N 11 
XUO N9  C10  SING N N 12 
XUO N9  C15  SING N N 13 
XUO C10 C11  SING N N 14 
XUO C11 C12  SING N N 15 
XUO C12 C13  DOUB Y N 16 
XUO C12 C18  SING Y N 17 
XUO C13 C14  SING N N 18 
XUO C13 N16  SING Y N 19 
XUO C14 C15  SING N N 20 
XUO N16 N17  SING Y N 21 
XUO N17 C18  DOUB Y N 22 
XUO C18 O19  SING N N 23 
XUO O19 C20  SING N N 24 
XUO C20 C21  SING N N 25 
XUO C21 C22  DOUB Y N 26 
XUO C21 C26  SING Y N 27 
XUO C22 C23  SING Y N 28 
XUO C22 C29  SING N N 29 
XUO C23 C24  DOUB Y N 30 
XUO C24 C25  SING Y N 31 
XUO C24 CL28 SING N N 32 
XUO C25 C26  DOUB Y N 33 
XUO C25 C27  SING N N 34 
XUO C29 C30  SING N N 35 
XUO C29 C31  SING N N 36 
XUO C29 C32  SING N N 37 
XUO N33 N34  DOUB Y N 38 
XUO N34 N35  SING Y N 39 
XUO C10 H40  SING N N 40 
XUO C10 H39  SING N N 41 
XUO C11 H41  SING N N 42 
XUO C11 H42  SING N N 43 
XUO C15 H45  SING N N 44 
XUO C15 H46  SING N N 45 
XUO C20 H48  SING N N 46 
XUO C20 H49  SING N N 47 
XUO C23 H50  SING N N 48 
XUO C26 H51  SING N N 49 
XUO C27 H52  SING N N 50 
XUO C27 H53  SING N N 51 
XUO C27 H54  SING N N 52 
XUO C3  H36  SING N N 53 
XUO C5  H37  SING N N 54 
XUO C6  H38  SING N N 55 
XUO C14 H44  SING N N 56 
XUO C14 H43  SING N N 57 
XUO N16 H47  SING N N 58 
XUO C30 H55  SING N N 59 
XUO C30 H57  SING N N 60 
XUO C30 H56  SING N N 61 
XUO C31 H58  SING N N 62 
XUO C31 H59  SING N N 63 
XUO C31 H60  SING N N 64 
XUO C32 H62  SING N N 65 
XUO C32 H63  SING N N 66 
XUO C32 H61  SING N N 67 
XUO N35 H64  SING N N 68 
# 
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 
XUO SMILES           ACDLabs              12.01 "CC(C)(C)c1cc(Cl)c(C)cc1COc1n[NH]c2CCN(CCc12)C(=O)c1ccc2[NH]nnc2c1"                                                                                                                       
XUO InChI            InChI                1.06  "InChI=1S/C26H29ClN6O2/c1-15-11-17(19(13-20(15)27)26(2,3)4)14-35-24-18-7-9-33(10-8-21(18)28-31-24)25(34)16-5-6-22-23(12-16)30-32-29-22/h5-6,11-13H,7-10,14H2,1-4H3,(H,28,31)(H,29,30,32)" 
XUO InChIKey         InChI                1.06  WLWVDBWGJOBJJS-UHFFFAOYSA-N                                                                                                                                                               
XUO SMILES_CANONICAL CACTVS               3.385 "Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc5[nH]nnc5c4)c(cc1Cl)C(C)(C)C"                                                                                                                       
XUO SMILES           CACTVS               3.385 "Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc5[nH]nnc5c4)c(cc1Cl)C(C)(C)C"                                                                                                                       
XUO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C(=O)c4ccc5c(c4)nn[nH]5"                                                                                                                   
XUO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C(=O)c4ccc5c(c4)nn[nH]5"                                                                                                                   
# 
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 
XUO "SYSTEMATIC NAME" ACDLabs              12.01 "(1H-benzotriazol-5-yl){3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6(1H)-yl}methanone"             
XUO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1~{H}-benzotriazol-5-yl-[3-[(2-~{tert}-butyl-4-chloranyl-5-methyl-phenyl)methoxy]-4,5,7,8-tetrahydro-1~{H}-pyrazolo[3,4-d]azepin-6-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XUO "Create component" 2023-06-08 RCSB 
XUO "Initial release"  2024-12-18 RCSB 
# 
