data_A1BW9
# 
_chem_comp.id                                    A1BW9 
_chem_comp.name                                  "1-{[(6P)-3-[(3,5-dimethoxyphenyl)methyl]-6-(4-fluoro-2-methylphenyl)-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazol-8-yl]methyl}-3-methyl-1,3-dihydro-2H-imidazol-2-imine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H31 F N6 O2" 
_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                        538.615 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BW9 
_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        9NCW 
_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 
A1BW9 C02 C1  C 0 1 N N N N N N -15.301 2.526  -33.074 2.822  4.399  0.382  C02 A1BW9 1  
A1BW9 C04 C2  C 0 1 N N N N N N -17.741 3.437  -33.338 3.903  2.705  -1.153 C04 A1BW9 2  
A1BW9 C05 C3  C 0 1 Y N N N N N -18.023 4.937  -33.322 3.052  1.462  -1.125 C05 A1BW9 3  
A1BW9 C06 C4  C 0 1 Y N N N N N -18.769 5.467  -32.284 3.574  0.278  -0.645 C06 A1BW9 4  
A1BW9 C07 C5  C 0 1 Y N N N N N -19.054 6.832  -32.253 2.800  -0.881 -0.632 C07 A1BW9 5  
A1BW9 C08 C6  C 0 1 Y N N N N N -19.843 7.341  -31.057 3.376  -2.151 -0.124 C08 A1BW9 6  
A1BW9 C09 C7  C 0 1 Y N N N N N -21.210 7.153  -30.883 2.903  -2.707 1.062  C09 A1BW9 7  
A1BW9 C10 C8  C 0 1 N N N N N N -22.034 6.440  -31.950 1.805  -2.020 1.833  C10 A1BW9 8  
A1BW9 C11 C9  C 0 1 Y N N N N N -21.802 7.631  -29.722 3.441  -3.889 1.530  C11 A1BW9 9  
A1BW9 C12 C10 C 0 1 Y N N N N N -21.027 8.271  -28.761 4.449  -4.522 0.822  C12 A1BW9 10 
A1BW9 C14 C11 C 0 1 Y N N N N N -19.680 8.445  -28.951 4.923  -3.972 -0.358 C14 A1BW9 11 
A1BW9 C15 C12 C 0 1 Y N N N N N -19.093 7.972  -30.100 4.386  -2.794 -0.837 C15 A1BW9 12 
A1BW9 C16 C13 C 0 1 Y N N N N N -18.546 7.699  -33.256 1.487  -0.847 -1.094 C16 A1BW9 13 
A1BW9 C17 C14 C 0 1 N N N N N N -18.846 9.217  -33.186 0.668  -2.107 -1.123 C17 A1BW9 14 
A1BW9 C18 C15 C 0 1 N N N N N N -17.679 10.035 -33.803 -0.816 -1.853 -0.862 C18 A1BW9 15 
A1BW9 C19 C16 C 0 1 Y N N N N N -17.175 9.348  -35.105 -1.282 -0.680 -1.677 C19 A1BW9 16 
A1BW9 C20 C17 C 0 1 Y N N N N N -17.301 7.990  -35.280 -0.450 0.369  -1.990 C20 A1BW9 17 
A1BW9 C24 C18 C 0 1 N N N N N N -16.305 11.271 -36.434 -3.664 -1.232 -2.175 C24 A1BW9 18 
A1BW9 C25 C19 C 0 1 Y N N N N N -14.824 11.574 -36.171 -4.476 -0.871 -0.958 C25 A1BW9 19 
A1BW9 C26 C20 C 0 1 Y N N N N N -14.023 10.727 -35.402 -4.245 -1.516 0.242  C26 A1BW9 20 
A1BW9 C27 C21 C 0 1 Y N N N N N -12.680 11.062 -35.189 -4.991 -1.185 1.364  C27 A1BW9 21 
A1BW9 C29 C22 C 0 1 N N N N N N -12.291 8.954  -34.158 -5.569 -1.428 3.658  C29 A1BW9 22 
A1BW9 C30 C23 C 0 1 Y N N N N N -12.150 12.219 -35.743 -5.970 -0.206 1.281  C30 A1BW9 23 
A1BW9 C31 C24 C 0 1 Y N N N N N -12.947 13.055 -36.505 -6.200 0.440  0.075  C31 A1BW9 24 
A1BW9 C33 C25 C 0 1 N N N N N N -13.072 14.718 -38.173 -7.891 1.692  1.182  C33 A1BW9 25 
A1BW9 C34 C26 C 0 1 Y N N N N N -14.281 12.732 -36.713 -5.447 0.108  -1.043 C34 A1BW9 26 
A1BW9 C35 C27 C 0 1 Y N N N N N -17.836 7.175  -34.272 0.963  0.364  -1.552 C35 A1BW9 27 
A1BW9 C36 C28 C 0 1 Y N N N N N -17.543 5.769  -34.322 1.745  1.510  -1.575 C36 A1BW9 28 
A1BW9 C37 C29 C 0 1 N N N N N N -16.290 3.505  -31.193 4.527  3.255  1.252  C37 A1BW9 29 
A1BW9 C38 C30 C 0 1 N N N N N N -14.914 3.048  -30.814 4.093  4.089  2.188  C38 A1BW9 30 
A1BW9 C40 C31 C 0 1 N N N N N N -12.977 1.876  -32.028 2.265  5.850  2.375  C40 A1BW9 31 
A1BW9 F13 F1  F 0 1 N N N N N N -21.564 8.770  -27.612 4.973  -5.678 1.284  F13 A1BW9 32 
A1BW9 N01 N1  N 0 1 N N N N N N -15.138 2.103  -34.234 1.908  4.847  -0.442 N01 A1BW9 33 
A1BW9 N03 N2  N 0 1 N N N N N N -16.526 3.171  -32.573 3.752  3.429  0.112  N03 A1BW9 34 
A1BW9 N21 N3  N 0 1 Y N N N N N -16.774 7.685  -36.493 -1.175 1.233  -2.688 N21 A1BW9 35 
A1BW9 N22 N4  N 0 1 Y N N N N N -16.344 8.850  -37.080 -2.369 0.754  -2.817 N22 A1BW9 36 
A1BW9 N23 N5  N 0 1 Y N N N N N -16.596 9.867  -36.213 -2.465 -0.393 -2.228 N23 A1BW9 37 
A1BW9 N39 N6  N 0 1 N N N N N N -14.316 2.454  -31.970 3.029  4.818  1.670  N39 A1BW9 38 
A1BW9 O28 O1  O 0 1 N N N N N N -11.820 10.250 -34.425 -4.764 -1.820 2.544  O28 A1BW9 39 
A1BW9 O32 O2  O 0 1 N N N N N N -12.396 14.222 -37.050 -7.158 1.399  -0.010 O32 A1BW9 40 
A1BW9 H3  H1  H 0 1 N N N N N N -18.587 2.898  -32.885 4.948  2.427  -1.289 H3  A1BW9 41 
A1BW9 H2  H2  H 0 1 N N N N N N -17.604 3.099  -34.376 3.587  3.345  -1.977 H2  A1BW9 42 
A1BW9 H4  H3  H 0 1 N N N N N N -19.131 4.823  -31.497 4.590  0.249  -0.278 H4  A1BW9 43 
A1BW9 H6  H4  H 0 1 N N N N N N -22.049 5.360  -31.741 0.842  -2.447 1.553  H6  A1BW9 44 
A1BW9 H7  H5  H 0 1 N N N N N N -23.062 6.830  -31.940 1.969  -2.162 2.902  H7  A1BW9 45 
A1BW9 H5  H6  H 0 1 N N N N N N -21.585 6.616  -32.938 1.811  -0.955 1.602  H5  A1BW9 46 
A1BW9 H8  H7  H 0 1 N N N N N N -22.863 7.506  -29.565 3.075  -4.321 2.450  H8  A1BW9 47 
A1BW9 H9  H8  H 0 1 N N N N N N -19.085 8.950  -28.204 5.709  -4.468 -0.907 H9  A1BW9 48 
A1BW9 H10 H9  H 0 1 N N N N N N -18.031 8.099  -30.250 4.752  -2.369 -1.759 H10 A1BW9 49 
A1BW9 H12 H10 H 0 1 N N N N N N -18.977 9.511  -32.134 0.778  -2.576 -2.101 H12 A1BW9 50 
A1BW9 H11 H11 H 0 1 N N N N N N -19.770 9.429  -33.744 1.045  -2.790 -0.361 H11 A1BW9 51 
A1BW9 H13 H12 H 0 1 N N N N N N -18.031 11.050 -34.040 -1.389 -2.738 -1.140 H13 A1BW9 52 
A1BW9 H14 H13 H 0 1 N N N N N N -16.853 10.093 -33.079 -0.967 -1.641 0.196  H14 A1BW9 53 
A1BW9 H15 H14 H 0 1 N N N N N N -16.545 11.528 -37.476 -3.371 -2.281 -2.118 H15 A1BW9 54 
A1BW9 H16 H15 H 0 1 N N N N N N -16.922 11.877 -35.755 -4.262 -1.070 -3.072 H16 A1BW9 55 
A1BW9 H17 H16 H 0 1 N N N N N N -14.435 9.824  -34.976 -3.483 -2.279 0.307  H17 A1BW9 56 
A1BW9 H18 H17 H 0 1 N N N N N N -11.547 8.409  -33.559 -6.620 -1.606 3.427  H18 A1BW9 57 
A1BW9 H20 H18 H 0 1 N N N N N N -13.237 9.016  -33.600 -5.286 -2.011 4.534  H20 A1BW9 58 
A1BW9 H19 H19 H 0 1 N N N N N N -12.459 8.422  -35.106 -5.417 -0.368 3.861  H19 A1BW9 59 
A1BW9 H21 H20 H 0 1 N N N N N N -11.112 12.468 -35.579 -6.552 0.053  2.153  H21 A1BW9 60 
A1BW9 H24 H21 H 0 1 N N N N N N -12.571 15.630 -38.530 -8.405 0.794  1.522  H24 A1BW9 61 
A1BW9 H22 H22 H 0 1 N N N N N N -13.064 13.960 -38.970 -7.203 2.033  1.956  H22 A1BW9 62 
A1BW9 H23 H23 H 0 1 N N N N N N -14.111 14.953 -37.901 -8.622 2.474  0.976  H23 A1BW9 63 
A1BW9 H25 H24 H 0 1 N N N N N N -14.904 13.388 -37.303 -5.623 0.614  -1.980 H25 A1BW9 64 
A1BW9 H26 H25 H 0 1 N N N N N N -16.954 5.364  -35.132 1.334  2.437  -1.947 H26 A1BW9 65 
A1BW9 H27 H26 H 0 1 N N N N N N -16.990 4.003  -30.538 5.346  2.559  1.358  H27 A1BW9 66 
A1BW9 H28 H27 H 0 1 N N N N N N -14.455 3.149  -29.841 4.497  4.185  3.184  H28 A1BW9 67 
A1BW9 H29 H28 H 0 1 N N N N N N -12.785 1.494  -33.042 1.421  5.390  2.888  H29 A1BW9 68 
A1BW9 H31 H29 H 0 1 N N N N N N -12.234 2.648  -31.780 2.908  6.343  3.104  H31 A1BW9 69 
A1BW9 H30 H30 H 0 1 N N N N N N -12.903 1.050  -31.305 1.899  6.584  1.658  H30 A1BW9 70 
A1BW9 H1  H31 H 0 1 N N N N N N -14.236 1.689  -34.359 1.296  5.542  -0.155 H1  A1BW9 71 
# 
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 
A1BW9 C02 N01 DOUB N N 1  
A1BW9 N03 C02 SING N N 2  
A1BW9 C05 C04 SING N N 3  
A1BW9 C06 C05 DOUB Y N 4  
A1BW9 C07 C06 SING Y N 5  
A1BW9 C09 C08 DOUB Y N 6  
A1BW9 C10 C09 SING N N 7  
A1BW9 C11 C09 SING Y N 8  
A1BW9 C12 C11 DOUB Y N 9  
A1BW9 F13 C12 SING N N 10 
A1BW9 C14 C12 SING Y N 11 
A1BW9 C15 C14 DOUB Y N 12 
A1BW9 C08 C07 SING N N 13 
A1BW9 C16 C07 DOUB Y N 14 
A1BW9 C18 C17 SING N N 15 
A1BW9 C19 C18 SING N N 16 
A1BW9 C20 C19 DOUB Y N 17 
A1BW9 N21 C20 SING Y N 18 
A1BW9 N22 N21 DOUB Y N 19 
A1BW9 N23 N22 SING Y N 20 
A1BW9 C24 N23 SING N N 21 
A1BW9 C25 C24 SING N N 22 
A1BW9 C26 C25 DOUB Y N 23 
A1BW9 C27 C26 SING Y N 24 
A1BW9 C29 O28 SING N N 25 
A1BW9 O28 C27 SING N N 26 
A1BW9 C30 C27 DOUB Y N 27 
A1BW9 C31 C30 SING Y N 28 
A1BW9 C33 O32 SING N N 29 
A1BW9 O32 C31 SING N N 30 
A1BW9 C34 C31 DOUB Y N 31 
A1BW9 C17 C16 SING N N 32 
A1BW9 C35 C16 SING Y N 33 
A1BW9 C36 C35 DOUB Y N 34 
A1BW9 C04 N03 SING N N 35 
A1BW9 C37 N03 SING N N 36 
A1BW9 C38 C37 DOUB N N 37 
A1BW9 N39 C38 SING N N 38 
A1BW9 C40 N39 SING N N 39 
A1BW9 C02 N39 SING N N 40 
A1BW9 C05 C36 SING Y N 41 
A1BW9 C08 C15 SING Y N 42 
A1BW9 C19 N23 SING Y N 43 
A1BW9 C20 C35 SING N N 44 
A1BW9 C25 C34 SING Y N 45 
A1BW9 C04 H3  SING N N 46 
A1BW9 C04 H2  SING N N 47 
A1BW9 C06 H4  SING N N 48 
A1BW9 C10 H6  SING N N 49 
A1BW9 C10 H7  SING N N 50 
A1BW9 C10 H5  SING N N 51 
A1BW9 C11 H8  SING N N 52 
A1BW9 C14 H9  SING N N 53 
A1BW9 C15 H10 SING N N 54 
A1BW9 C17 H12 SING N N 55 
A1BW9 C17 H11 SING N N 56 
A1BW9 C18 H13 SING N N 57 
A1BW9 C18 H14 SING N N 58 
A1BW9 C24 H15 SING N N 59 
A1BW9 C24 H16 SING N N 60 
A1BW9 C26 H17 SING N N 61 
A1BW9 C29 H18 SING N N 62 
A1BW9 C29 H20 SING N N 63 
A1BW9 C29 H19 SING N N 64 
A1BW9 C30 H21 SING N N 65 
A1BW9 C33 H24 SING N N 66 
A1BW9 C33 H22 SING N N 67 
A1BW9 C33 H23 SING N N 68 
A1BW9 C34 H25 SING N N 69 
A1BW9 C36 H26 SING N N 70 
A1BW9 C37 H27 SING N N 71 
A1BW9 C38 H28 SING N N 72 
A1BW9 C40 H29 SING N N 73 
A1BW9 C40 H31 SING N N 74 
A1BW9 C40 H30 SING N N 75 
A1BW9 N01 H1  SING N N 76 
# 
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 
A1BW9 SMILES           ACDLabs              14.52   "Fc1ccc(c(C)c1)c1cc(CN2C=CN(C)C2=N)cc2c1CCc1c2nnn1Cc1cc(OC)cc(OC)c1"                                                                                                                             
A1BW9 InChI            InChI                1.06    "InChI=1S/C31H31FN6O2/c1-19-11-22(32)5-6-25(19)27-14-21(17-37-10-9-36(2)31(37)33)15-28-26(27)7-8-29-30(28)34-35-38(29)18-20-12-23(39-3)16-24(13-20)40-4/h5-6,9-16,33H,7-8,17-18H2,1-4H3/b33-31+" 
A1BW9 InChIKey         InChI                1.06    CMPQOOWMXHVBSV-QOSDPKFLSA-N                                                                                                                                                                      
A1BW9 SMILES_CANONICAL CACTVS               3.385   "COc1cc(Cn2nnc3c2CCc4c(cc(CN5C=CN(C)C5=N)cc34)c6ccc(F)cc6C)cc(OC)c1"                                                                                                                             
A1BW9 SMILES           CACTVS               3.385   "COc1cc(Cn2nnc3c2CCc4c(cc(CN5C=CN(C)C5=N)cc34)c6ccc(F)cc6C)cc(OC)c1"                                                                                                                             
A1BW9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C/1\N(C=CN1Cc2cc(c3c(c2)-c4c(n(nn4)Cc5cc(cc(c5)OC)OC)CC3)c6ccc(cc6C)F)C"                                                                                                                  
A1BW9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(ccc1c2cc(cc-3c2CCc4c3nnn4Cc5cc(cc(c5)OC)OC)CN6C=CN(C6=N)C)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 
A1BW9 "SYSTEMATIC NAME" ACDLabs              14.52   "1-{[(6P)-3-[(3,5-dimethoxyphenyl)methyl]-6-(4-fluoro-2-methylphenyl)-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazol-8-yl]methyl}-3-methyl-1,3-dihydro-2H-imidazol-2-imine" 
A1BW9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[[3-[(3,5-dimethoxyphenyl)methyl]-6-(4-fluoranyl-2-methyl-phenyl)-4,5-dihydrobenzo[e]benzotriazol-8-yl]methyl]-3-methyl-imidazol-2-imine"                             
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BW9 "Create component" 2025-02-18 RCSB 
A1BW9 "Initial release"  2025-08-13 RCSB 
# 
