data_A1BW8
# 
_chem_comp.id                                    A1BW8 
_chem_comp.name                                  "(6P)-6-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]-8-[(2-methyl-1H-imidazol-1-yl)methyl]-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H27 F4 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-18 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        549.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BW8 
_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        9NCV 
_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 
A1BW8 C11 C1  C 0 1 Y N N N N N 15.912 -8.693  -36.014 -1.138 0.746  -1.896 C11 A1BW8 1  
A1BW8 C12 C2  C 0 1 Y N N N N N 15.786 -10.052 -35.798 -1.798 -0.429 -1.616 C12 A1BW8 2  
A1BW8 C13 C3  C 0 1 N N N N N N 16.343 -10.691 -34.489 -1.118 -1.583 -0.935 C13 A1BW8 3  
A1BW8 C14 C4  C 0 1 N N N N N N 17.542 -9.856  -33.977 0.361  -1.608 -1.319 C14 A1BW8 4  
A1BW8 C15 C5  C 0 1 Y N N N N N 17.217 -8.355  -34.039 1.004  -0.252 -1.228 C15 A1BW8 5  
A1BW8 C16 C6  C 0 1 Y N N N N N 16.485 -7.857  -35.031 0.287  0.907  -1.531 C16 A1BW8 6  
A1BW8 C17 C7  C 0 1 Y N N N N N 16.176 -6.461  -35.062 0.898  2.152  -1.482 C17 A1BW8 7  
A1BW8 C18 C8  C 0 1 Y N N N N N 16.680 -5.624  -34.090 2.225  2.253  -1.109 C18 A1BW8 8  
A1BW8 C19 C9  C 0 1 N N N N N N 16.330 -4.133  -34.170 2.891  3.604  -1.056 C19 A1BW8 9  
A1BW8 C02 C10 C 0 1 Y N N N N N 10.527 -12.202 -36.658 -6.256 -0.821 1.679  C02 A1BW8 10 
A1BW8 C03 C11 C 0 1 Y N N N N N 11.192 -11.095 -36.145 -6.660 -0.124 0.553  C03 A1BW8 11 
A1BW8 C04 C12 C 0 1 N N N N N N 10.393 -9.989  -35.452 -7.854 0.793  0.623  C04 A1BW8 12 
A1BW8 C05 C13 C 0 1 Y N N N N N 12.576 -11.020 -36.273 -5.968 -0.268 -0.634 C05 A1BW8 13 
A1BW8 C06 C14 C 0 1 Y N N N N N 13.285 -12.038 -36.908 -4.872 -1.109 -0.698 C06 A1BW8 14 
A1BW8 C07 C15 C 0 1 N N N N N N 14.810 -11.977 -37.058 -4.118 -1.266 -1.994 C07 A1BW8 15 
A1BW8 C21 C16 C 0 1 Y N N N N N 13.984 -3.293  -33.870 1.748  4.767  0.857  C21 A1BW8 16 
A1BW8 C22 C17 C 0 1 N N N N N N 13.765 -2.651  -35.241 0.437  5.046  0.168  C22 A1BW8 17 
A1BW8 C24 C18 C 0 1 Y N N N N N 13.635 -3.927  -31.832 3.299  4.696  2.356  C24 A1BW8 18 
A1BW8 C25 C19 C 0 1 Y N N N N N 14.885 -4.308  -32.197 3.789  4.088  1.259  C25 A1BW8 19 
A1BW8 C26 C20 C 0 1 Y N N N N N 17.470 -6.136  -33.068 2.940  1.117  -0.784 C26 A1BW8 20 
A1BW8 C27 C21 C 0 1 Y N N N N N 17.739 -7.499  -33.030 2.338  -0.137 -0.843 C27 A1BW8 21 
A1BW8 C28 C22 C 0 1 Y N N N N N 18.627 -8.098  -31.939 3.117  -1.352 -0.494 C28 A1BW8 22 
A1BW8 C29 C23 C 0 1 Y N N N N N 18.275 -8.598  -30.700 4.169  -1.864 -1.195 C29 A1BW8 23 
A1BW8 C31 C24 C 0 1 N N N N N N 19.573 -9.600  -28.811 5.706  -3.828 -0.954 C31 A1BW8 24 
A1BW8 C32 C25 C 0 1 N N N N N N 18.292 -10.188 -28.229 6.705  -3.951 0.198  C32 A1BW8 25 
A1BW8 C34 C26 C 0 1 Y N N N N N 20.005 -8.228  -32.062 2.908  -2.182 0.625  C34 A1BW8 26 
A1BW8 C35 C27 C 0 1 N N N N N N 20.881 -7.838  -33.246 1.850  -1.993 1.681  C35 A1BW8 27 
A1BW8 C39 C28 C 0 1 Y N N N N N 12.606 -13.139 -37.414 -4.468 -1.806 0.425  C39 A1BW8 28 
A1BW8 C40 C29 C 0 1 Y N N N N N 11.230 -13.219 -37.284 -5.155 -1.658 1.615  C40 A1BW8 29 
A1BW8 F01 F1  F 0 1 N N N N N N 9.173  -12.293 -36.550 -6.932 -0.680 2.840  F01 A1BW8 30 
A1BW8 F36 F2  F 0 1 N N N N N N 22.000 -8.602  -33.219 0.900  -3.015 1.578  F36 A1BW8 31 
A1BW8 F37 F3  F 0 1 N N N N N N 21.164 -6.513  -33.156 2.443  -2.034 2.948  F37 A1BW8 32 
A1BW8 F38 F4  F 0 1 N N N N N N 20.284 -8.083  -34.444 1.224  -0.755 1.499  F38 A1BW8 33 
A1BW8 N08 N1  N 0 1 Y N N N N N 15.155 -10.586 -36.869 -3.048 -0.268 -2.060 N08 A1BW8 34 
A1BW8 N09 N2  N 0 1 Y N N N N N 14.856 -9.582  -37.752 -3.151 0.921  -2.557 N09 A1BW8 35 
A1BW8 N10 N3  N 0 1 Y N N N N N 15.313 -8.414  -37.207 -2.024 1.549  -2.468 N10 A1BW8 36 
A1BW8 N20 N4  N 0 1 Y N N N N N 15.091 -3.917  -33.431 2.808  4.136  0.306  N20 A1BW8 37 
A1BW8 N23 N5  N 0 1 Y N N N N N 13.093 -3.303  -32.864 2.049  5.099  2.083  N23 A1BW8 38 
A1BW8 N30 N6  N 0 1 Y N N N N N 19.394 -8.997  -30.122 4.593  -2.967 -0.547 N30 A1BW8 39 
A1BW8 N33 N7  N 0 1 Y N N N N N 20.458 -8.776  -30.945 3.790  -3.145 0.586  N33 A1BW8 40 
A1BW8 H8  H1  H 0 1 N N N N N N 15.553 -10.706 -33.723 -1.210 -1.472 0.145  H8  A1BW8 41 
A1BW8 H7  H2  H 0 1 N N N N N N 16.674 -11.720 -34.695 -1.588 -2.516 -1.246 H7  A1BW8 42 
A1BW8 H10 H3  H 0 1 N N N N N N 17.761 -10.137 -32.936 0.887  -2.292 -0.652 H10 A1BW8 43 
A1BW8 H9  H4  H 0 1 N N N N N N 18.421 -10.062 -34.605 0.454  -1.972 -2.342 H9  A1BW8 44 
A1BW8 H11 H5  H 0 1 N N N N N N 15.549 -6.063  -35.846 0.337  3.039  -1.736 H11 A1BW8 45 
A1BW8 H12 H6  H 0 1 N N N N N N 16.193 -3.838  -35.221 3.938  3.505  -1.344 H12 A1BW8 46 
A1BW8 H13 H7  H 0 1 N N N N N N 17.139 -3.536  -33.724 2.388  4.285  -1.743 H13 A1BW8 47 
A1BW8 H2  H8  H 0 1 N N N N N N 10.313 -10.212 -34.378 -7.528 1.794  0.902  H2  A1BW8 48 
A1BW8 H3  H9  H 0 1 N N N N N N 10.906 -9.026  -35.589 -8.342 0.828  -0.352 H3  A1BW8 49 
A1BW8 H1  H10 H 0 1 N N N N N N 9.386  -9.934  -35.891 -8.557 0.418  1.367  H1  A1BW8 50 
A1BW8 H4  H11 H 0 1 N N N N N N 13.105 -10.166 -35.877 -6.283 0.275  -1.513 H4  A1BW8 51 
A1BW8 H5  H12 H 0 1 N N N N N N 15.113 -12.317 -38.059 -3.686 -2.265 -2.044 H5  A1BW8 52 
A1BW8 H6  H13 H 0 1 N N N N N N 15.298 -12.602 -36.296 -4.801 -1.123 -2.831 H6  A1BW8 53 
A1BW8 H16 H14 H 0 1 N N N N N N 12.764 -2.197  -35.278 -0.261 4.234  0.370  H16 A1BW8 54 
A1BW8 H14 H15 H 0 1 N N N N N N 14.526 -1.874  -35.408 0.022  5.982  0.542  H14 A1BW8 55 
A1BW8 H15 H16 H 0 1 N N N N N N 13.848 -3.420  -36.023 0.601  5.125  -0.907 H15 A1BW8 56 
A1BW8 H17 H17 H 0 1 N N N N N N 13.168 -4.101  -30.874 3.819  4.832  3.292  H17 A1BW8 57 
A1BW8 H18 H18 H 0 1 N N N N N N 15.590 -4.842  -31.577 4.771  3.650  1.151  H18 A1BW8 58 
A1BW8 H19 H19 H 0 1 N N N N N N 17.872 -5.480  -32.310 3.974  1.202  -0.483 H19 A1BW8 59 
A1BW8 H20 H20 H 0 1 N N N N N N 17.279 -8.652  -30.285 4.586  -1.459 -2.105 H20 A1BW8 60 
A1BW8 H22 H21 H 0 1 N N N N N N 19.946 -8.828  -28.121 6.203  -3.394 -1.821 H22 A1BW8 61 
A1BW8 H21 H22 H 0 1 N N N N N N 20.317 -10.405 -28.897 5.325  -4.817 -1.212 H21 A1BW8 62 
A1BW8 H25 H23 H 0 1 N N N N N N 18.504 -10.624 -27.242 7.532  -4.592 -0.105 H25 A1BW8 63 
A1BW8 H23 H24 H 0 1 N N N N N N 17.538 -9.394  -28.125 7.086  -2.963 0.456  H23 A1BW8 64 
A1BW8 H24 H25 H 0 1 N N N N N N 17.910 -10.970 -28.901 6.207  -4.386 1.065  H24 A1BW8 65 
A1BW8 H26 H26 H 0 1 N N N N N N 13.150 -13.931 -37.908 -3.612 -2.462 0.374  H26 A1BW8 66 
A1BW8 H27 H27 H 0 1 N N N N N N 10.702 -14.078 -37.672 -4.836 -2.200 2.494  H27 A1BW8 67 
# 
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 
A1BW8 C02 F01 SING N N 1  
A1BW8 C03 C02 DOUB Y N 2  
A1BW8 C04 C03 SING N N 3  
A1BW8 C05 C03 SING Y N 4  
A1BW8 C06 C05 DOUB Y N 5  
A1BW8 N08 C07 SING N N 6  
A1BW8 N09 N08 SING Y N 7  
A1BW8 N10 N09 DOUB Y N 8  
A1BW8 C11 N10 SING Y N 9  
A1BW8 C12 C11 DOUB Y N 10 
A1BW8 C13 C12 SING N N 11 
A1BW8 C14 C13 SING N N 12 
A1BW8 C15 C14 SING N N 13 
A1BW8 C16 C15 DOUB Y N 14 
A1BW8 C17 C16 SING Y N 15 
A1BW8 C18 C17 DOUB Y N 16 
A1BW8 N20 C19 SING N N 17 
A1BW8 C21 N20 SING Y N 18 
A1BW8 C22 C21 SING N N 19 
A1BW8 N23 C21 DOUB Y N 20 
A1BW8 C24 N23 SING Y N 21 
A1BW8 C25 C24 DOUB Y N 22 
A1BW8 C19 C18 SING N N 23 
A1BW8 C26 C18 SING Y N 24 
A1BW8 C27 C26 DOUB Y N 25 
A1BW8 C28 C27 SING N N 26 
A1BW8 C29 C28 DOUB Y N 27 
A1BW8 N30 C29 SING Y N 28 
A1BW8 C32 C31 SING N N 29 
A1BW8 C31 N30 SING N N 30 
A1BW8 N33 N30 SING Y N 31 
A1BW8 C34 N33 DOUB Y N 32 
A1BW8 C35 C34 SING N N 33 
A1BW8 F36 C35 SING N N 34 
A1BW8 F37 C35 SING N N 35 
A1BW8 F38 C35 SING N N 36 
A1BW8 C07 C06 SING N N 37 
A1BW8 C39 C06 SING Y N 38 
A1BW8 C40 C39 DOUB Y N 39 
A1BW8 C02 C40 SING Y N 40 
A1BW8 N08 C12 SING Y N 41 
A1BW8 C11 C16 SING N N 42 
A1BW8 C15 C27 SING Y N 43 
A1BW8 N20 C25 SING Y N 44 
A1BW8 C28 C34 SING Y N 45 
A1BW8 C13 H8  SING N N 46 
A1BW8 C13 H7  SING N N 47 
A1BW8 C14 H10 SING N N 48 
A1BW8 C14 H9  SING N N 49 
A1BW8 C17 H11 SING N N 50 
A1BW8 C19 H12 SING N N 51 
A1BW8 C19 H13 SING N N 52 
A1BW8 C04 H2  SING N N 53 
A1BW8 C04 H3  SING N N 54 
A1BW8 C04 H1  SING N N 55 
A1BW8 C05 H4  SING N N 56 
A1BW8 C07 H5  SING N N 57 
A1BW8 C07 H6  SING N N 58 
A1BW8 C22 H16 SING N N 59 
A1BW8 C22 H14 SING N N 60 
A1BW8 C22 H15 SING N N 61 
A1BW8 C24 H17 SING N N 62 
A1BW8 C25 H18 SING N N 63 
A1BW8 C26 H19 SING N N 64 
A1BW8 C29 H20 SING N N 65 
A1BW8 C31 H22 SING N N 66 
A1BW8 C31 H21 SING N N 67 
A1BW8 C32 H25 SING N N 68 
A1BW8 C32 H23 SING N N 69 
A1BW8 C32 H24 SING N N 70 
A1BW8 C39 H26 SING N N 71 
A1BW8 C40 H27 SING N N 72 
# 
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 
A1BW8 SMILES           ACDLabs              14.52   "FC(F)(F)c1nn(CC)cc1c1cc(Cn2ccnc2C)cc2c1CCc1c2nnn1Cc1ccc(F)c(C)c1"                                                                                                                        
A1BW8 InChI            InChI                1.06    "InChI=1S/C29H27F4N7/c1-4-39-16-24(28(36-39)29(31,32)33)22-12-20(14-38-10-9-34-18(38)3)13-23-21(22)6-8-26-27(23)35-37-40(26)15-19-5-7-25(30)17(2)11-19/h5,7,9-13,16H,4,6,8,14-15H2,1-3H3" 
A1BW8 InChIKey         InChI                1.06    XLTBFORPJOMOPM-UHFFFAOYSA-N                                                                                                                                                               
A1BW8 SMILES_CANONICAL CACTVS               3.385   "CCn1cc(c2cc(Cn3ccnc3C)cc4c2CCc5n(Cc6ccc(F)c(C)c6)nnc45)c(n1)C(F)(F)F"                                                                                                                    
A1BW8 SMILES           CACTVS               3.385   "CCn1cc(c2cc(Cn3ccnc3C)cc4c2CCc5n(Cc6ccc(F)c(C)c6)nnc45)c(n1)C(F)(F)F"                                                                                                                    
A1BW8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCn1cc(c(n1)C(F)(F)F)c2cc(cc-3c2CCc4c3nnn4Cc5ccc(c(c5)C)F)Cn6ccnc6C"                                                                                                                     
A1BW8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCn1cc(c(n1)C(F)(F)F)c2cc(cc-3c2CCc4c3nnn4Cc5ccc(c(c5)C)F)Cn6ccnc6C"                                                                                                                     
# 
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 
A1BW8 "SYSTEMATIC NAME" ACDLabs              14.52   "(6P)-6-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]-8-[(2-methyl-1H-imidazol-1-yl)methyl]-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazole" 
A1BW8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoranyl-3-methyl-phenyl)methyl]-8-[(2-methylimidazol-1-yl)methyl]-4,5-dihydrobenzo[e]benzotriazole"                      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BW8 "Create component" 2025-02-18 RCSB 
A1BW8 "Initial release"  2025-08-13 RCSB 
# 
