data_A1BW7
# 
_chem_comp.id                                    A1BW7 
_chem_comp.name                                  "4-({6-cyclopropyl-8-[(2-methyl-1H-imidazol-1-yl)methyl]-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazol-3-yl}methyl)-2-methoxybenzonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H26 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-18 
_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                        450.535 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BW7 
_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        9NCT 
_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 
A1BW7 C10 C1  C 0 1 N N N N N N 14.692 8.056  -37.574 -3.183 -1.168 2.122  C10 A1BW7 1  
A1BW7 C14 C2  C 0 1 Y N N N N N 12.669 7.065  -38.622 -1.000 -0.400 1.188  C14 A1BW7 2  
A1BW7 C15 C3  C 0 1 Y N N N N N 11.254 7.055  -38.322 0.084  -1.032 0.626  C15 A1BW7 3  
A1BW7 C16 C4  C 0 1 Y N N N N N 10.380 6.347  -39.229 1.263  -0.254 0.189  C16 A1BW7 4  
A1BW7 C17 C5  C 0 1 Y N N N N N 10.851 5.373  -40.051 1.367  1.063  0.649  C17 A1BW7 5  
A1BW7 C01 C6  C 0 1 N N N N N N 12.565 12.608 -39.194 -5.008 2.844  -0.213 C01 A1BW7 6  
A1BW7 C03 C7  C 0 1 Y N N N N N 14.538 11.899 -37.994 -5.473 0.519  -0.363 C03 A1BW7 7  
A1BW7 C04 C8  C 0 1 Y N N N N N 15.606 12.263 -37.163 -6.159 -0.580 -0.898 C04 A1BW7 8  
A1BW7 C05 C9  C 0 1 N N N N N N 15.985 13.730 -36.973 -7.154 -0.386 -1.909 C05 A1BW7 9  
A1BW7 C07 C10 C 0 1 Y N N N N N 16.353 11.303 -36.488 -5.864 -1.867 -0.440 C07 A1BW7 10 
A1BW7 C08 C11 C 0 1 Y N N N N N 16.033 9.958  -36.641 -4.905 -2.047 0.533  C08 A1BW7 11 
A1BW7 C09 C12 C 0 1 Y N N N N N 14.967 9.576  -37.460 -4.230 -0.958 1.059  C09 A1BW7 12 
A1BW7 C18 C13 C 0 1 N N N N N N 12.330 4.994  -39.992 0.350  1.637  1.595  C18 A1BW7 13 
A1BW7 C19 C14 C 0 1 N N N N N N 13.165 6.261  -39.859 -1.056 1.092  1.352  C19 A1BW7 14 
A1BW7 C20 C15 C 0 1 Y N N N N N 9.939  4.733  -40.964 2.437  1.834  0.235  C20 A1BW7 15 
A1BW7 C21 C16 C 0 1 N N N N N N 10.438 3.601  -41.895 2.549  3.267  0.689  C21 A1BW7 16 
A1BW7 C22 C17 C 0 1 N N N N N N 11.054 2.251  -41.494 3.847  4.010  0.369  C22 A1BW7 17 
A1BW7 C23 C18 C 0 1 N N N N N N 9.749  2.290  -42.279 2.564  4.351  -0.391 C23 A1BW7 18 
A1BW7 C24 C19 C 0 1 Y N N N N N 8.584  5.126  -40.997 3.404  1.297  -0.593 C24 A1BW7 19 
A1BW7 C25 C20 C 0 1 Y N N N N N 8.123  6.146  -40.145 3.319  -0.018 -1.015 C25 A1BW7 20 
A1BW7 C26 C21 C 0 1 N N N N N N 6.643  6.610  -40.175 4.389  -0.597 -1.903 C26 A1BW7 21 
A1BW7 C28 C22 C 0 1 Y N N N N N 6.128  9.017  -40.676 6.431  -0.764 -0.447 C28 A1BW7 22 
A1BW7 C29 C23 C 0 1 N N N N N N 5.509  9.358  -39.304 6.810  0.695  -0.463 C29 A1BW7 23 
A1BW7 C31 C24 C 0 1 Y N N N N N 6.863  9.181  -42.726 6.458  -2.882 -0.033 C31 A1BW7 24 
A1BW7 C32 C25 C 0 1 Y N N N N N 7.068  7.898  -42.266 5.386  -2.652 -0.815 C32 A1BW7 25 
A1BW7 C33 C26 C 0 1 Y N N N N N 9.000  6.775  -39.265 2.248  -0.798 -0.621 C33 A1BW7 26 
A1BW7 C34 C27 C 0 1 Y N N N N N 14.208 10.540 -38.150 -4.507 0.319  0.611  C34 A1BW7 27 
A1BW7 N06 N1  N 0 1 N N N N N N 16.284 14.813 -36.807 -7.944 -0.231 -2.711 N06 A1BW7 28 
A1BW7 N11 N2  N 0 1 Y N N N N N 13.250 7.799  -37.664 -1.876 -1.363 1.490  N11 A1BW7 29 
A1BW7 N12 N3  N 0 1 Y N N N N N 12.295 8.262  -36.813 -1.372 -2.497 1.127  N12 A1BW7 30 
A1BW7 N13 N4  N 0 1 Y N N N N N 11.072 7.808  -37.228 -0.201 -2.328 0.606  N13 A1BW7 31 
A1BW7 N27 N5  N 0 1 Y N N N N N 6.624  7.818  -41.023 5.372  -1.309 -1.082 N27 A1BW7 32 
A1BW7 N30 N6  N 0 1 Y N N N N N 6.291  9.854  -41.737 7.077  -1.711 0.178  N30 A1BW7 33 
A1BW7 O02 O1  O 0 1 N N N N N N 13.828 12.937 -38.651 -5.750 1.774  -0.800 O02 A1BW7 34 
A1BW7 H7  H1  H 0 1 N N N N N N 15.095 7.548  -36.686 -3.145 -0.294 2.772  H7  A1BW7 35 
A1BW7 H6  H2  H 0 1 N N N N N N 15.186 7.666  -38.476 -3.436 -2.049 2.713  H6  A1BW7 36 
A1BW7 H3  H3  H 0 1 N N N N N N 12.127 13.497 -39.671 -5.185 2.862  0.863  H3  A1BW7 37 
A1BW7 H1  H4  H 0 1 N N N N N N 12.684 11.812 -39.943 -3.945 2.696  -0.403 H1  A1BW7 38 
A1BW7 H2  H5  H 0 1 N N N N N N 11.900 12.258 -38.390 -5.326 3.790  -0.650 H2  A1BW7 39 
A1BW7 H4  H6  H 0 1 N N N N N N 17.174 11.599 -35.851 -6.389 -2.719 -0.847 H4  A1BW7 40 
A1BW7 H5  H7  H 0 1 N N N N N N 16.611 9.206  -36.125 -4.678 -3.042 0.886  H5  A1BW7 41 
A1BW7 H8  H8  H 0 1 N N N N N N 12.611 4.463  -40.913 0.647  1.400  2.617  H8  A1BW7 42 
A1BW7 H9  H9  H 0 1 N N N N N N 12.509 4.342  -39.124 0.332  2.720  1.477  H9  A1BW7 43 
A1BW7 H11 H10 H 0 1 N N N N N N 14.223 5.993  -39.725 -1.467 1.541  0.447  H11 A1BW7 44 
A1BW7 H10 H11 H 0 1 N N N N N N 13.054 6.873  -40.766 -1.694 1.340  2.201  H10 A1BW7 45 
A1BW7 H12 H12 H 0 1 N N N N N N 10.971 4.025  -42.759 2.053  3.501  1.631  H12 A1BW7 46 
A1BW7 H13 H13 H 0 1 N N N N N N 11.977 1.902  -41.979 4.206  4.734  1.100  H13 A1BW7 47 
A1BW7 H14 H14 H 0 1 N N N N N N 11.053 1.937  -40.440 4.621  3.462  -0.169 H14 A1BW7 48 
A1BW7 H15 H15 H 0 1 N N N N N N 9.731  1.967  -43.330 2.493  4.028  -1.430 H15 A1BW7 49 
A1BW7 H16 H16 H 0 1 N N N N N N 8.806  2.002  -41.791 2.079  5.299  -0.159 H16 A1BW7 50 
A1BW7 H17 H17 H 0 1 N N N N N N 7.899  4.642  -41.678 4.234  1.909  -0.914 H17 A1BW7 51 
A1BW7 H19 H18 H 0 1 N N N N N N 6.294  6.848  -39.159 3.937  -1.291 -2.612 H19 A1BW7 52 
A1BW7 H18 H19 H 0 1 N N N N N N 6.004  5.827  -40.608 4.885  0.207  -2.447 H18 A1BW7 53 
A1BW7 H20 H20 H 0 1 N N N N N N 5.202  10.414 -39.292 6.248  1.224  0.307  H20 A1BW7 54 
A1BW7 H22 H21 H 0 1 N N N N N N 4.631  8.719  -39.129 7.877  0.795  -0.268 H22 A1BW7 55 
A1BW7 H21 H22 H 0 1 N N N N N N 6.253  9.184  -38.513 6.577  1.120  -1.439 H21 A1BW7 56 
A1BW7 H23 H23 H 0 1 N N N N N N 7.119  9.564  -43.703 6.764  -3.841 0.359  H23 A1BW7 57 
A1BW7 H24 H24 H 0 1 N N N N N N 7.517  7.092  -42.827 4.678  -3.387 -1.169 H24 A1BW7 58 
A1BW7 H25 H25 H 0 1 N N N N N N 8.655  7.570  -38.620 2.179  -1.826 -0.943 H25 A1BW7 59 
A1BW7 H26 H26 H 0 1 N N N N N N 13.388 10.242 -38.787 -3.973 1.162  1.023  H26 A1BW7 60 
# 
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 
A1BW7 O02 C01 SING N N 1  
A1BW7 C03 O02 SING N N 2  
A1BW7 C04 C03 DOUB Y N 3  
A1BW7 N06 C05 TRIP N N 4  
A1BW7 C05 C04 SING N N 5  
A1BW7 C07 C04 SING Y N 6  
A1BW7 C08 C07 DOUB Y N 7  
A1BW7 C09 C08 SING Y N 8  
A1BW7 N11 C10 SING N N 9  
A1BW7 N13 N12 DOUB Y N 10 
A1BW7 N12 N11 SING Y N 11 
A1BW7 C14 N11 SING Y N 12 
A1BW7 C15 C14 DOUB Y N 13 
A1BW7 C16 C15 SING N N 14 
A1BW7 C17 C16 DOUB Y N 15 
A1BW7 C19 C18 SING N N 16 
A1BW7 C18 C17 SING N N 17 
A1BW7 C20 C17 SING Y N 18 
A1BW7 C22 C21 SING N N 19 
A1BW7 C23 C22 SING N N 20 
A1BW7 C21 C20 SING N N 21 
A1BW7 C24 C20 DOUB Y N 22 
A1BW7 C25 C24 SING Y N 23 
A1BW7 N27 C26 SING N N 24 
A1BW7 C28 N27 SING Y N 25 
A1BW7 C29 C28 SING N N 26 
A1BW7 N30 C28 DOUB Y N 27 
A1BW7 C31 N30 SING Y N 28 
A1BW7 C32 C31 DOUB Y N 29 
A1BW7 C26 C25 SING N N 30 
A1BW7 C33 C25 DOUB Y N 31 
A1BW7 C10 C09 SING N N 32 
A1BW7 C34 C09 DOUB Y N 33 
A1BW7 C03 C34 SING Y N 34 
A1BW7 N13 C15 SING Y N 35 
A1BW7 C14 C19 SING N N 36 
A1BW7 C16 C33 SING Y N 37 
A1BW7 C21 C23 SING N N 38 
A1BW7 N27 C32 SING Y N 39 
A1BW7 C10 H7  SING N N 40 
A1BW7 C10 H6  SING N N 41 
A1BW7 C01 H3  SING N N 42 
A1BW7 C01 H1  SING N N 43 
A1BW7 C01 H2  SING N N 44 
A1BW7 C07 H4  SING N N 45 
A1BW7 C08 H5  SING N N 46 
A1BW7 C18 H8  SING N N 47 
A1BW7 C18 H9  SING N N 48 
A1BW7 C19 H11 SING N N 49 
A1BW7 C19 H10 SING N N 50 
A1BW7 C21 H12 SING N N 51 
A1BW7 C22 H13 SING N N 52 
A1BW7 C22 H14 SING N N 53 
A1BW7 C23 H15 SING N N 54 
A1BW7 C23 H16 SING N N 55 
A1BW7 C24 H17 SING N N 56 
A1BW7 C26 H19 SING N N 57 
A1BW7 C26 H18 SING N N 58 
A1BW7 C29 H20 SING N N 59 
A1BW7 C29 H22 SING N N 60 
A1BW7 C29 H21 SING N N 61 
A1BW7 C31 H23 SING N N 62 
A1BW7 C32 H24 SING N N 63 
A1BW7 C33 H25 SING N N 64 
A1BW7 C34 H26 SING N N 65 
# 
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 
A1BW7 SMILES           ACDLabs              14.52   "Cc1nccn1Cc1cc2c(CCc3c2nnn3Cc2ccc(C#N)c(OC)c2)c(c1)C1CC1"                                                                                                            
A1BW7 InChI            InChI                1.06    "InChI=1S/C27H26N6O/c1-17-29-9-10-32(17)15-19-11-23(20-5-6-20)22-7-8-25-27(24(22)12-19)30-31-33(25)16-18-3-4-21(14-28)26(13-18)34-2/h3-4,9-13,20H,5-8,15-16H2,1-2H3" 
A1BW7 InChIKey         InChI                1.06    MMRIZPIUJGQPIL-UHFFFAOYSA-N                                                                                                                                          
A1BW7 SMILES_CANONICAL CACTVS               3.385   "COc1cc(Cn2nnc3c2CCc4c(cc(Cn5ccnc5C)cc34)C6CC6)ccc1C#N"                                                                                                              
A1BW7 SMILES           CACTVS               3.385   "COc1cc(Cn2nnc3c2CCc4c(cc(Cn5ccnc5C)cc34)C6CC6)ccc1C#N"                                                                                                              
A1BW7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nccn1Cc2cc-3c(c(c2)C4CC4)CCc5c3nnn5Cc6ccc(c(c6)OC)C#N"                                                                                                           
A1BW7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1nccn1Cc2cc-3c(c(c2)C4CC4)CCc5c3nnn5Cc6ccc(c(c6)OC)C#N"                                                                                                           
# 
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 
A1BW7 "SYSTEMATIC NAME" ACDLabs              14.52   "4-({6-cyclopropyl-8-[(2-methyl-1H-imidazol-1-yl)methyl]-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazol-3-yl}methyl)-2-methoxybenzonitrile" 
A1BW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[6-cyclopropyl-8-[(2-methylimidazol-1-yl)methyl]-4,5-dihydrobenzo[e]benzotriazol-3-yl]methyl]-2-methoxy-benzenecarbonitrile"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BW7 "Create component" 2025-02-18 RCSB 
A1BW7 "Initial release"  2025-08-13 RCSB 
# 
