data_XWO
# 
_chem_comp.id                                    XWO 
_chem_comp.name                                  "N-{(1R)-1-[(3M,5P)-3,5-bis(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H34 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-14 
_chem_comp.pdbx_modified_date                    2024-03-29 
_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                        486.609 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XWO 
_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        8UUF 
_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 
XWO C1   C1  C 0 1 N N N N N N 51.555 28.800 2.273  1.026  -2.796 2.565  C1   XWO 1  
XWO C6   C2  C 0 1 Y N N N N N 55.807 29.197 -1.091 5.191  -0.800 -0.842 C6   XWO 2  
XWO C7   C3  C 0 1 Y N N N N N 56.388 30.068 -0.197 6.133  0.120  -1.198 C7   XWO 3  
XWO N10  N1  N 0 1 Y N N N N N 57.989 29.471 -1.633 6.845  -1.910 -1.772 N10  XWO 4  
XWO C11  C4  C 0 1 Y N N N N N 56.860 28.862 -1.960 5.672  -2.069 -1.218 C11  XWO 5  
XWO C23  C5  C 0 1 Y N N N N N 50.114 32.829 0.119  -2.829 -2.523 0.275  C23  XWO 6  
XWO C27  C6  C 0 1 N N N N N N 52.296 37.096 -0.412 -6.136 0.859  -0.426 C27  XWO 7  
XWO C31  C7  C 0 1 N N N N N N 55.572 37.346 -0.629 -5.252 4.328  -1.481 C31  XWO 8  
XWO C3   C8  C 0 1 Y N N N N N 52.165 28.812 -0.178 1.821  -1.296 0.757  C3   XWO 9  
XWO C5   C9  C 0 1 Y N N N N N 54.394 28.754 -1.124 3.896  -0.516 -0.173 C5   XWO 10 
XWO C2   C10 C 0 1 N N R N N N 51.163 29.256 0.872  0.883  -2.429 1.087  C2   XWO 11 
XWO C4   C11 C 0 1 Y N N N N N 53.507 29.176 -0.138 3.025  -1.559 0.134  C4   XWO 12 
XWO C9   C12 C 0 1 N N N N N N 58.686 31.038 0.096  8.382  0.056  -2.301 C9   XWO 13 
XWO C17  C13 C 0 1 N N N N N N 49.649 25.043 -5.381 2.443  6.022  1.300  C17  XWO 14 
XWO C12  C14 C 0 1 Y N N N N N 53.938 27.952 -2.165 3.550  0.793  0.149  C12  XWO 15 
XWO C13  C15 C 0 1 Y N N N N N 52.599 27.581 -2.219 2.331  1.053  0.766  C13  XWO 16 
XWO C14  C16 C 0 1 Y N N N N N 52.100 26.759 -3.346 1.955  2.447  1.111  C14  XWO 17 
XWO C15  C17 C 0 1 Y N N N N N 50.800 26.374 -3.588 2.704  3.565  0.883  C15  XWO 18 
XWO C24  C18 C 0 1 Y N N N N N 51.231 33.586 -0.245 -3.148 -1.168 0.182  C24  XWO 19 
XWO C19  C19 C 0 1 Y N N N N N 52.815 26.204 -4.420 0.757  2.858  1.728  C19  XWO 20 
XWO C20  C20 C 0 1 Y N N N N N 51.723 28.011 -1.226 1.470  0.001  1.073  C20  XWO 21 
XWO C22  C21 C 0 1 N N N N N N 50.178 31.336 0.014  -1.437 -2.941 0.547  C22  XWO 22 
XWO C25  C22 C 0 1 Y N N N N N 51.200 34.968 -0.152 -4.454 -0.784 -0.071 C25  XWO 23 
XWO C28  C23 C 0 1 N N N N N N 53.256 37.613 -1.448 -6.295 2.379  -0.494 C28  XWO 24 
XWO C30  C24 C 0 1 N N N N N N 54.131 39.058 0.362  -6.277 2.655  -2.899 C30  XWO 25 
XWO C32  C25 C 0 1 Y N N N N N 50.061 35.608 0.301  -5.442 -1.746 -0.232 C32  XWO 26 
XWO C33  C26 C 0 1 Y N N N N N 48.957 34.858 0.661  -5.128 -3.090 -0.140 C33  XWO 27 
XWO C34  C27 C 0 1 Y N N N N N 48.950 33.466 0.582  -3.831 -3.483 0.117  C34  XWO 28 
XWO C35  C28 C 0 1 N N N N N N 47.715 32.702 0.985  -3.493 -4.948 0.216  C35  XWO 29 
XWO N16  N2  N 0 1 Y N N N N N 50.795 25.656 -4.718 2.008  4.624  1.343  N16  XWO 30 
XWO N18  N3  N 0 1 Y N N N N N 52.031 25.536 -5.254 0.796  4.157  1.866  N18  XWO 31 
XWO N21  N4  N 0 1 N N N N N N 50.997 30.711 0.871  -0.496 -2.015 0.818  N21  XWO 32 
XWO N29  N5  N 0 1 N N N N N N 54.456 38.298 -0.875 -5.549 2.899  -1.647 N29  XWO 33 
XWO N8   N6  N 0 1 Y N N N N N 57.675 30.209 -0.545 7.156  -0.545 -1.771 N8   XWO 34 
XWO O26  O1  O 0 1 N N N N N N 52.323 35.665 -0.519 -4.769 0.535  -0.163 O26  XWO 35 
XWO O36  O2  O 0 1 N N N N N N 49.514 30.730 -0.823 -1.141 -4.120 0.524  O36  XWO 36 
XWO H1B  H1  H 0 1 N N N N N N 50.801 29.145 2.996  0.781  -1.930 3.180  H1B  XWO 37 
XWO H1A  H2  H 0 1 N N N N N N 51.612 27.702 2.298  0.348  -3.615 2.804  H1A  XWO 38 
XWO H1C  H3  H 0 1 N N N N N N 52.535 29.224 2.536  2.053  -3.104 2.765  H1C  XWO 39 
XWO H7   H4  H 0 1 N N N N N N 55.896 30.551 0.634  6.071  1.188  -1.048 H7   XWO 40 
XWO H11  H5  H 0 1 N N N N N N 56.760 28.187 -2.797 5.161  -3.009 -1.074 H11  XWO 41 
XWO H27B H6  H 0 0 N N N N N N 51.282 37.474 -0.609 -6.763 0.463  0.372  H27B XWO 42 
XWO H27A H7  H 0 0 N N N N N N 52.615 37.409 0.593  -6.436 0.419  -1.377 H27A XWO 43 
XWO H31B H8  H 0 0 N N N N N N 56.432 37.889 -0.209 -4.588 4.464  -0.628 H31B XWO 44 
XWO H31A H9  H 0 0 N N N N N N 55.244 36.573 0.081  -4.768 4.706  -2.382 H31A XWO 45 
XWO H31C H10 H 0 0 N N N N N N 55.865 36.872 -1.577 -6.180 4.874  -1.310 H31C XWO 46 
XWO H2   H11 H 0 1 N N N N N N 50.194 28.795 0.629  1.129  -3.295 0.472  H2   XWO 47 
XWO H4   H12 H 0 1 N N N N N N 53.866 29.796 0.670  3.293  -2.576 -0.114 H4   XWO 48 
XWO H9A  H13 H 0 1 N N N N N N 59.640 30.936 -0.442 9.134  0.102  -1.513 H9A  XWO 49 
XWO H9C  H14 H 0 1 N N N N N N 58.364 32.090 0.076  8.757  -0.550 -3.126 H9C  XWO 50 
XWO H9B  H15 H 0 1 N N N N N N 58.818 30.715 1.139  8.168  1.064  -2.658 H9B  XWO 51 
XWO H17A H16 H 0 0 N N N N N N 49.984 24.531 -6.295 2.109  6.478  0.368  H17A XWO 52 
XWO H17B H17 H 0 0 N N N N N N 49.180 24.314 -4.703 2.013  6.562  2.143  H17B XWO 53 
XWO H17C H18 H 0 0 N N N N N N 48.918 25.822 -5.645 3.530  6.066  1.356  H17C XWO 54 
XWO H12  H19 H 0 1 N N N N N N 54.623 27.618 -2.930 4.222  1.604  -0.087 H12  XWO 55 
XWO H15  H20 H 0 1 N N N N N N 49.941 26.609 -2.977 3.679  3.595  0.419  H15  XWO 56 
XWO H24  H21 H 0 1 N N N N N N 52.123 33.091 -0.601 -2.378 -0.421 0.308  H24  XWO 57 
XWO H19  H22 H 0 1 N N N N N N 53.882 26.310 -4.551 -0.052 2.212  2.034  H19  XWO 58 
XWO H20  H23 H 0 1 N N N N N N 50.684 27.718 -1.270 0.527  0.201  1.560  H20  XWO 59 
XWO H28B H24 H 0 0 N N N N N N 53.600 36.763 -2.056 -7.351 2.629  -0.601 H28B XWO 60 
XWO H28A H25 H 0 0 N N N N N N 52.721 38.330 -2.089 -5.907 2.826  0.422  H28A XWO 61 
XWO H30B H26 H 0 0 N N N N N N 55.041 39.543 0.745  -7.247 3.151  -2.858 H30B XWO 62 
XWO H30C H27 H 0 0 N N N N N N 53.376 39.825 0.133  -5.702 3.049  -3.737 H30C XWO 63 
XWO H30A H28 H 0 0 N N N N N N 53.735 38.369 1.122  -6.423 1.582  -3.032 H30A XWO 64 
XWO H32  H29 H 0 1 N N N N N N 50.034 36.685 0.373  -6.460 -1.444 -0.429 H32  XWO 65 
XWO H33  H30 H 0 1 N N N N N N 48.072 35.366 1.015  -5.901 -3.833 -0.265 H33  XWO 66 
XWO H35B H31 H 0 0 N N N N N N 47.061 32.574 0.110  -3.111 -5.299 -0.742 H35B XWO 67 
XWO H35C H32 H 0 0 N N N N N N 48.005 31.715 1.373  -2.734 -5.095 0.985  H35C XWO 68 
XWO H35A H33 H 0 0 N N N N N N 47.178 33.260 1.766  -4.389 -5.511 0.478  H35A XWO 69 
XWO H21  H34 H 0 1 N N N N N N 51.512 31.257 1.532  -0.733 -1.074 0.836  H21  XWO 70 
# 
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 
XWO C1  C2   SING N N 1  
XWO C2  C3   SING N N 2  
XWO C3  C4   DOUB Y N 3  
XWO C4  C5   SING Y N 4  
XWO C5  C6   SING N N 5  
XWO C6  C7   DOUB Y N 6  
XWO C7  N8   SING Y N 7  
XWO N8  C9   SING N N 8  
XWO N8  N10  SING Y N 9  
XWO N10 C11  DOUB Y N 10 
XWO C5  C12  DOUB Y N 11 
XWO C12 C13  SING Y N 12 
XWO C13 C14  SING N N 13 
XWO C14 C15  DOUB Y N 14 
XWO C15 N16  SING Y N 15 
XWO N16 C17  SING N N 16 
XWO N16 N18  SING Y N 17 
XWO N18 C19  DOUB Y N 18 
XWO C13 C20  DOUB Y N 19 
XWO C2  N21  SING N N 20 
XWO N21 C22  SING N N 21 
XWO C22 C23  SING N N 22 
XWO C23 C24  DOUB Y N 23 
XWO C24 C25  SING Y N 24 
XWO C25 O26  SING N N 25 
XWO O26 C27  SING N N 26 
XWO C27 C28  SING N N 27 
XWO C28 N29  SING N N 28 
XWO N29 C30  SING N N 29 
XWO N29 C31  SING N N 30 
XWO C25 C32  DOUB Y N 31 
XWO C32 C33  SING Y N 32 
XWO C33 C34  DOUB Y N 33 
XWO C34 C35  SING N N 34 
XWO C22 O36  DOUB N N 35 
XWO C20 C3   SING Y N 36 
XWO C11 C6   SING Y N 37 
XWO C19 C14  SING Y N 38 
XWO C34 C23  SING Y N 39 
XWO C1  H1B  SING N N 40 
XWO C1  H1A  SING N N 41 
XWO C1  H1C  SING N N 42 
XWO C7  H7   SING N N 43 
XWO C11 H11  SING N N 44 
XWO C27 H27B SING N N 45 
XWO C27 H27A SING N N 46 
XWO C31 H31B SING N N 47 
XWO C31 H31A SING N N 48 
XWO C31 H31C SING N N 49 
XWO C2  H2   SING N N 50 
XWO C4  H4   SING N N 51 
XWO C9  H9A  SING N N 52 
XWO C9  H9C  SING N N 53 
XWO C9  H9B  SING N N 54 
XWO C17 H17A SING N N 55 
XWO C17 H17B SING N N 56 
XWO C17 H17C SING N N 57 
XWO C12 H12  SING N N 58 
XWO C15 H15  SING N N 59 
XWO C24 H24  SING N N 60 
XWO C19 H19  SING N N 61 
XWO C20 H20  SING N N 62 
XWO C28 H28B SING N N 63 
XWO C28 H28A SING N N 64 
XWO C30 H30B SING N N 65 
XWO C30 H30C SING N N 66 
XWO C30 H30A SING N N 67 
XWO C32 H32  SING N N 68 
XWO C33 H33  SING N N 69 
XWO C35 H35B SING N N 70 
XWO C35 H35C SING N N 71 
XWO C35 H35A SING N N 72 
XWO N21 H21  SING N N 73 
# 
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 
XWO SMILES           ACDLabs              12.01 "Cn1cc(cn1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C"                                                                                                             
XWO InChI            InChI                1.06  "InChI=1S/C28H34N6O2/c1-19-7-8-26(36-10-9-32(3)4)14-27(19)28(35)31-20(2)21-11-22(24-15-29-33(5)17-24)13-23(12-21)25-16-30-34(6)18-25/h7-8,11-18,20H,9-10H2,1-6H3,(H,31,35)" 
XWO InChIKey         InChI                1.06  ZWNUSPRNDHICDG-UHFFFAOYSA-N                                                                                                                                                 
XWO SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4cnn(C)c4"                                                                                                        
XWO SMILES           CACTVS               3.385 "C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4cnn(C)c4"                                                                                                          
XWO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C)c4cnn(c4)C)OCCN(C)C"                                                                                                         
XWO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C)c4cnn(c4)C)OCCN(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 
XWO "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(1R)-1-[(3M,5P)-3,5-bis(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide" 
XWO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-1-[3,5-bis(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methyl-benzamide"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XWO "Create component" 2023-11-14 RCSB 
XWO "Initial release"  2024-04-03 RCSB 
# 
