data_A1BWW
# 
_chem_comp.id                                    A1BWW 
_chem_comp.name                                  "2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-5H-pyrrolo[3,2-d]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H22 F3 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-14 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        505.494 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWW 
_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        9N9Y 
_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_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 
A1BWW C5  C1  C 0 1 Y N N N N N 34.813 37.089 89.793 4.494  3.874  0.570  C5  A1BWW 1  
A1BWW C7  C2  C 0 1 Y N N N N N 36.464 37.157 91.401 5.293  1.766  0.110  C7  A1BWW 2  
A1BWW C8  C3  C 0 1 N N N N N N 37.177 36.481 92.543 6.455  0.826  -0.082 C8  A1BWW 3  
A1BWW C10 C4  C 0 1 N N N N N N 37.946 35.195 92.229 7.862  1.388  0.132  C10 A1BWW 4  
A1BWW C15 C5  C 0 1 Y N N N N N 39.941 40.668 92.610 3.210  -2.685 -0.938 C15 A1BWW 5  
A1BWW C17 C6  C 0 1 Y N N N N N 39.935 42.673 93.613 1.832  -4.185 -0.001 C17 A1BWW 6  
A1BWW C20 C7  C 0 1 Y N N N N N 37.284 44.271 92.346 -0.562 -2.286 1.419  C20 A1BWW 7  
A1BWW C21 C8  C 0 1 Y N N N N N 37.080 45.627 92.539 -1.594 -3.125 1.037  C21 A1BWW 8  
A1BWW C22 C9  C 0 1 Y N N N N N 36.896 46.463 91.455 -2.790 -2.595 0.597  C22 A1BWW 9  
A1BWW C24 C10 C 0 1 Y N N N N N 37.120 44.575 89.974 -1.912 -0.371 0.926  C24 A1BWW 10 
A1BWW C26 C11 C 0 1 Y N N N N N 36.721 46.817 88.979 -4.236 -0.637 0.068  C26 A1BWW 11 
A1BWW C28 C12 C 0 1 Y N N N N N 35.873 47.629 87.157 -5.850 0.757  -0.294 C28 A1BWW 12 
A1BWW C1  C13 C 0 1 N N N N N N 35.713 40.695 88.287 0.645  2.835  0.264  C1  A1BWW 13 
A1BWW C11 C14 C 0 1 Y N N N N N 36.835 38.427 90.950 3.983  1.306  -0.012 C11 A1BWW 14 
A1BWW C12 C15 C 0 1 Y N N N N N 37.941 39.215 91.549 3.701  -0.113 -0.333 C12 A1BWW 15 
A1BWW C14 C16 C 0 1 Y N N N N N 40.194 39.429 92.033 4.129  -1.947 -1.675 C14 A1BWW 16 
A1BWW C18 C17 C 0 1 Y N N N N N 38.652 42.444 93.278 1.666  -3.058 0.715  C18 A1BWW 17 
A1BWW C19 C18 C 0 1 N N N N N N 37.483 43.361 93.533 0.744  -2.872 1.892  C19 A1BWW 18 
A1BWW C23 C19 C 0 1 Y N N N N N 36.917 45.942 90.159 -2.957 -1.211 0.539  C23 A1BWW 19 
A1BWW C25 C20 C 0 1 Y N N N N N 37.302 43.749 91.065 -0.721 -0.913 1.363  C25 A1BWW 20 
A1BWW C29 C21 C 0 1 Y N N N N N 36.948 48.387 87.454 -6.196 -0.399 -0.896 C29 A1BWW 21 
A1BWW C3  C22 C 0 1 Y N N N N N 36.115 38.979 89.879 2.938  2.228  0.167  C3  A1BWW 22 
A1BWW C31 C23 C 0 1 N N N N N N 38.684 48.403 89.284 -5.117 -2.675 -1.138 C31 A1BWW 23 
A1BWW C32 C24 C 0 1 N N N N N N 34.960 47.817 85.973 -6.668 2.022  -0.277 C32 A1BWW 24 
A1BWW C36 C25 C 0 1 Y N N N N N 38.611 41.141 92.619 2.550  -2.050 0.137  C36 A1BWW 25 
A1BWW C9  C26 C 0 1 N N N N N N 36.637 35.130 93.017 7.372  1.072  -1.282 C9  A1BWW 26 
A1BWW F33 F1  F 0 1 N N N N N N 34.353 46.597 85.654 -7.515 2.015  0.837  F33 A1BWW 27 
A1BWW F34 F2  F 0 1 N N N N N N 35.706 48.263 84.877 -5.815 3.129  -0.206 F34 A1BWW 28 
A1BWW F35 F3  F 0 1 N N N N N N 33.977 48.761 86.282 -7.435 2.098  -1.445 F35 A1BWW 29 
A1BWW N13 N1  N 0 1 Y N N N N N 39.187 38.748 91.514 4.343  -0.684 -1.347 N13 A1BWW 30 
A1BWW N16 N2  N 0 1 Y N N N N N 40.717 41.624 93.222 2.749  -3.980 -0.991 N16 A1BWW 31 
A1BWW N27 N3  N 0 1 Y N N N N N 35.757 46.682 88.095 -4.655 0.590  0.285  N27 A1BWW 32 
A1BWW N30 N4  N 0 1 Y N N N N N 37.495 47.881 88.603 -5.180 -1.288 -0.672 N30 A1BWW 33 
A1BWW N37 N5  N 0 1 Y N N N N N 37.653 40.393 92.080 2.822  -0.775 0.404  N37 A1BWW 34 
A1BWW N4  N6  N 0 1 Y N N N N N 35.124 38.284 89.335 3.239  3.487  0.459  N4  A1BWW 35 
A1BWW N6  N7  N 0 1 Y N N N N N 35.462 36.535 90.798 5.502  3.041  0.398  N6  A1BWW 36 
A1BWW O2  O1  O 0 1 N N N N N N 36.441 40.207 89.413 1.646  1.837  0.055  O2  A1BWW 37 
A1BWW H41 H1  H 0 1 N N N N N N 34.001 36.546 89.331 4.704  4.907  0.804  H41 A1BWW 38 
A1BWW H42 H2  H 0 1 N N N N N N 37.610 37.134 93.315 6.277  -0.208 0.211  H42 A1BWW 39 
A1BWW H46 H3  H 0 1 N N N N N N 37.986 34.816 91.197 7.947  2.438  0.412  H46 A1BWW 40 
A1BWW H45 H4  H 0 1 N N N N N N 38.902 34.989 92.733 8.609  0.724  0.567  H45 A1BWW 41 
A1BWW H49 H5  H 0 1 N N N N N N 40.294 43.558 94.118 1.314  -5.116 0.180  H49 A1BWW 42 
A1BWW H52 H6  H 0 1 N N N N N N 37.065 46.032 93.540 -1.463 -4.196 1.082  H52 A1BWW 43 
A1BWW H53 H7  H 0 1 N N N N N N 36.736 47.520 91.609 -3.595 -3.251 0.298  H53 A1BWW 44 
A1BWW H54 H8  H 0 1 N N N N N N 37.135 44.162 88.976 -2.035 0.701  0.883  H54 A1BWW 45 
A1BWW H40 H9  H 0 1 N N N N N N 36.080 41.696 88.018 0.742  3.241  1.271  H40 A1BWW 46 
A1BWW H39 H10 H 0 1 N N N N N N 35.853 40.012 87.436 0.773  3.635  -0.465 H39 A1BWW 47 
A1BWW H38 H11 H 0 1 N N N N N N 34.644 40.752 88.539 -0.342 2.389  0.145  H38 A1BWW 48 
A1BWW H47 H12 H 0 1 N N N N N N 41.197 39.029 92.009 4.659  -2.397 -2.501 H47 A1BWW 49 
A1BWW H51 H13 H 0 1 N N N N N N 36.575 42.761 93.690 1.205  -2.196 2.612  H51 A1BWW 50 
A1BWW H50 H14 H 0 1 N N N N N N 37.682 43.967 94.429 0.559  -3.836 2.365  H50 A1BWW 51 
A1BWW H55 H15 H 0 1 N N N N N N 37.459 42.691 90.918 0.088  -0.264 1.664  H55 A1BWW 52 
A1BWW H56 H16 H 0 1 N N N N N N 37.310 49.235 86.891 -7.104 -0.588 -1.449 H56 A1BWW 53 
A1BWW H58 H17 H 0 1 N N N N N N 39.077 49.266 88.727 -5.483 -3.339 -0.355 H58 A1BWW 54 
A1BWW H59 H18 H 0 1 N N N N N N 38.415 48.716 90.303 -5.736 -2.788 -2.028 H59 A1BWW 55 
A1BWW H57 H19 H 0 1 N N N N N N 39.453 47.618 89.333 -4.085 -2.931 -1.378 H57 A1BWW 56 
A1BWW H43 H20 H 0 1 N N N N N N 36.652 34.877 94.087 7.796  0.199  -1.778 H43 A1BWW 57 
A1BWW H44 H21 H 0 1 N N N N N N 35.736 34.704 92.552 7.134  1.914  -1.933 H44 A1BWW 58 
A1BWW H48 H22 H 0 1 N N N N N N 41.705 41.561 93.360 3.033  -4.646 -1.635 H48 A1BWW 59 
# 
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 
A1BWW C1  O2  SING N N 1  
A1BWW O2  C3  SING N N 2  
A1BWW C3  N4  DOUB Y N 3  
A1BWW C3  C11 SING Y N 4  
A1BWW N4  C5  SING Y N 5  
A1BWW C5  N6  DOUB Y N 6  
A1BWW N6  C7  SING Y N 7  
A1BWW C7  C8  SING N N 8  
A1BWW C7  C11 DOUB Y N 9  
A1BWW C8  C9  SING N N 10 
A1BWW C8  C10 SING N N 11 
A1BWW C9  C10 SING N N 12 
A1BWW C11 C12 SING N N 13 
A1BWW C12 N13 SING Y N 14 
A1BWW C12 N37 DOUB Y N 15 
A1BWW N13 C14 DOUB Y N 16 
A1BWW C14 C15 SING Y N 17 
A1BWW C15 N16 SING Y N 18 
A1BWW C15 C36 DOUB Y N 19 
A1BWW N16 C17 SING Y N 20 
A1BWW C17 C18 DOUB Y N 21 
A1BWW C18 C19 SING N N 22 
A1BWW C18 C36 SING Y N 23 
A1BWW C19 C20 SING N N 24 
A1BWW C20 C21 DOUB Y N 25 
A1BWW C20 C25 SING Y N 26 
A1BWW C21 C22 SING Y N 27 
A1BWW C22 C23 DOUB Y N 28 
A1BWW C23 C24 SING Y N 29 
A1BWW C23 C26 SING N N 30 
A1BWW C24 C25 DOUB Y N 31 
A1BWW C26 N27 DOUB Y N 32 
A1BWW C26 N30 SING Y N 33 
A1BWW N27 C28 SING Y N 34 
A1BWW C28 C29 DOUB Y N 35 
A1BWW C28 C32 SING N N 36 
A1BWW C29 N30 SING Y N 37 
A1BWW N30 C31 SING N N 38 
A1BWW C32 F33 SING N N 39 
A1BWW C32 F34 SING N N 40 
A1BWW C32 F35 SING N N 41 
A1BWW C36 N37 SING Y N 42 
A1BWW C5  H41 SING N N 43 
A1BWW C8  H42 SING N N 44 
A1BWW C10 H46 SING N N 45 
A1BWW C10 H45 SING N N 46 
A1BWW C17 H49 SING N N 47 
A1BWW C21 H52 SING N N 48 
A1BWW C22 H53 SING N N 49 
A1BWW C24 H54 SING N N 50 
A1BWW C1  H40 SING N N 51 
A1BWW C1  H39 SING N N 52 
A1BWW C1  H38 SING N N 53 
A1BWW C14 H47 SING N N 54 
A1BWW C19 H51 SING N N 55 
A1BWW C19 H50 SING N N 56 
A1BWW C25 H55 SING N N 57 
A1BWW C29 H56 SING N N 58 
A1BWW C31 H58 SING N N 59 
A1BWW C31 H59 SING N N 60 
A1BWW C31 H57 SING N N 61 
A1BWW C9  H43 SING N N 62 
A1BWW C9  H44 SING N N 63 
A1BWW N16 H48 SING N N 64 
# 
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 
A1BWW SMILES           ACDLabs              14.52   "Cn1cc(nc1c1ccc(Cc2c[NH]c3cnc(nc32)c2c(ncnc2OC)C2CC2)cc1)C(F)(F)F"                                                                                                            
A1BWW InChI            InChI                1.06    "InChI=1S/C26H22F3N7O/c1-36-12-19(26(27,28)29)34-24(36)16-5-3-14(4-6-16)9-17-10-30-18-11-31-23(35-21(17)18)20-22(15-7-8-15)32-13-33-25(20)37-2/h3-6,10-13,15,30H,7-9H2,1-2H3" 
A1BWW InChIKey         InChI                1.06    ONJHDRGRJAZAHT-UHFFFAOYSA-N                                                                                                                                                   
A1BWW SMILES_CANONICAL CACTVS               3.385   "COc1ncnc(C2CC2)c1c3ncc4[nH]cc(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3"                                                                                                            
A1BWW SMILES           CACTVS               3.385   "COc1ncnc(C2CC2)c1c3ncc4[nH]cc(Cc5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3"                                                                                                            
A1BWW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(nc1c2ccc(cc2)Cc3c[nH]c4c3nc(nc4)c5c(ncnc5OC)C6CC6)C(F)(F)F"                                                                                                            
A1BWW SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(nc1c2ccc(cc2)Cc3c[nH]c4c3nc(nc4)c5c(ncnc5OC)C6CC6)C(F)(F)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 
A1BWW "SYSTEMATIC NAME" ACDLabs              14.52   "2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-5H-pyrrolo[3,2-d]pyrimidine" 
A1BWW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5~{H}-pyrrolo[3,2-d]pyrimidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BWW "Create component" 2025-02-14 RCSB 
A1BWW "Initial release"  2025-05-14 RCSB 
# 
