data_A1BGB
# 
_chem_comp.id                                    A1BGB 
_chem_comp.name                                  "2-(4-benzyl-1-oxophthalazin-2(1H)-yl)-N-(2,6-dimethylphenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H23 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        397.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGB 
_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        9E8V 
_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 
A1BGB C13 C1  C 0 1 Y N N N N N 174.510 151.241 163.875 -3.238 -1.132 -0.316 C13 A1BGB 1  
A1BGB C15 C2  C 0 1 Y N N N N N 173.402 152.423 165.686 -4.902 -2.657 -1.099 C15 A1BGB 2  
A1BGB C17 C3  C 0 1 Y N N N N N 172.288 150.631 164.547 -3.018 -3.509 0.128  C17 A1BGB 3  
A1BGB C20 C4  C 0 1 N N N N N N 175.418 146.948 161.192 1.552  -0.393 0.745  C20 A1BGB 4  
A1BGB C22 C5  C 0 1 Y N N N N N 176.437 144.708 160.667 3.881  -0.273 0.275  C22 A1BGB 5  
A1BGB C24 C6  C 0 1 Y N N N N N 178.538 143.555 160.727 5.101  -1.558 -1.341 C24 A1BGB 6  
A1BGB C26 C7  C 0 1 Y N N N N N 176.602 142.575 161.745 5.833  0.651  -0.767 C26 A1BGB 7  
A1BGB C28 C8  C 0 1 N N N N N N 174.365 143.734 161.715 4.604  2.044  0.910  C28 A1BGB 8  
A1BGB C01 C9  C 0 1 Y N N N N N 178.805 151.997 164.870 -1.721 3.113  -1.360 C01 A1BGB 9  
A1BGB C02 C10 C 0 1 Y N N N N N 178.001 151.246 164.028 -2.673 2.662  -0.466 C02 A1BGB 10 
A1BGB C03 C11 C 0 1 Y N N N N N 178.144 149.870 163.981 -2.926 3.374  0.692  C03 A1BGB 11 
A1BGB C04 C12 C 0 1 Y N N N N N 179.090 149.245 164.777 -2.226 4.536  0.956  C04 A1BGB 12 
A1BGB C05 C13 C 0 1 Y N N N N N 179.893 149.997 165.619 -1.272 4.986  0.062  C05 A1BGB 13 
A1BGB C06 C14 C 0 1 Y N N N N N 179.750 151.372 165.666 -1.019 4.274  -1.096 C06 A1BGB 14 
A1BGB C07 C15 C 0 1 N N N N N N 176.962 151.940 163.154 -3.437 1.395  -0.753 C07 A1BGB 15 
A1BGB C08 C16 C 0 1 N N N N N N 175.741 151.047 162.975 -2.696 0.219  -0.170 C08 A1BGB 16 
A1BGB C11 C17 C 0 1 N N N N N N 173.424 149.362 162.634 -1.264 -1.922 0.948  C11 A1BGB 17 
A1BGB C12 C18 C 0 1 Y N N N N N 173.427 150.453 163.715 -2.521 -2.212 0.248  C12 A1BGB 18 
A1BGB C14 C19 C 0 1 Y N N N N N 174.512 152.250 164.875 -4.437 -1.376 -0.988 C14 A1BGB 19 
A1BGB C16 C20 C 0 1 Y N N N N N 172.290 151.613 165.522 -4.198 -3.721 -0.550 C16 A1BGB 20 
A1BGB C19 C21 C 0 1 N N N N N N 174.584 148.149 160.760 0.407  -0.342 1.724  C19 A1BGB 21 
A1BGB C23 C22 C 0 1 Y N N N N N 177.783 144.651 160.347 4.045  -1.441 -0.458 C23 A1BGB 22 
A1BGB C25 C23 C 0 1 Y N N N N N 177.947 142.518 161.426 5.994  -0.513 -1.495 C25 A1BGB 23 
A1BGB C27 C24 C 0 1 Y N N N N N 175.847 143.671 161.364 4.779  0.775  0.117  C27 A1BGB 24 
A1BGB C29 C25 C 0 1 N N N N N N 178.435 145.797 159.576 3.073  -2.580 -0.290 C29 A1BGB 25 
A1BGB N09 N1  N 0 1 N N N N N N 175.736 150.011 161.948 -1.577 0.406  0.464  N09 A1BGB 26 
A1BGB N10 N2  N 0 1 N N N N N N 174.591 149.178 161.780 -0.846 -0.641 1.026  N10 A1BGB 27 
A1BGB N21 N3  N 0 1 N N N N N N 175.644 145.859 160.265 2.809  -0.149 1.165  N21 A1BGB 28 
A1BGB O18 O1  O 0 1 N N N N N N 172.474 148.670 162.493 -0.612 -2.819 1.451  O18 A1BGB 29 
A1BGB O30 O2  O 0 1 N N N N N N 175.878 146.907 162.280 1.342  -0.654 -0.420 O30 A1BGB 30 
A1BGB H1  H1  H 0 1 N N N N N N 173.404 153.190 166.447 -5.830 -2.843 -1.619 H1  A1BGB 31 
A1BGB H2  H2  H 0 1 N N N N N N 171.421 150.000 164.418 -2.476 -4.342 0.551  H2  A1BGB 32 
A1BGB H3  H3  H 0 1 N N N N N N 179.588 143.509 160.478 5.229  -2.466 -1.911 H3  A1BGB 33 
A1BGB H4  H4  H 0 1 N N N N N N 176.141 141.765 162.291 6.532  1.465  -0.890 H4  A1BGB 34 
A1BGB H5  H5  H 0 1 N N N N N N 173.776 143.279 160.905 5.147  1.962  1.852  H5  A1BGB 35 
A1BGB H6  H6  H 0 1 N N N N N N 174.186 143.185 162.651 4.995  2.886  0.338  H6  A1BGB 36 
A1BGB H7  H7  H 0 1 N N N N N N 174.063 144.784 161.843 3.545  2.203  1.113  H7  A1BGB 37 
A1BGB H8  H8  H 0 1 N N N N N N 178.695 153.071 164.906 -1.520 2.555  -2.262 H8  A1BGB 38 
A1BGB H9  H9  H 0 1 N N N N N N 177.518 149.284 163.324 -3.671 3.022  1.391  H9  A1BGB 39 
A1BGB H10 H10 H 0 1 N N N N N N 179.202 148.171 164.741 -2.423 5.092  1.860  H10 A1BGB 40 
A1BGB H11 H11 H 0 1 N N N N N N 180.631 149.509 166.239 -0.726 5.895  0.268  H11 A1BGB 41 
A1BGB H12 H12 H 0 1 N N N N N N 180.375 151.958 166.323 -0.272 4.625  -1.792 H12 A1BGB 42 
A1BGB H13 H13 H 0 1 N N N N N N 177.402 152.155 162.169 -4.428 1.459  -0.305 H13 A1BGB 43 
A1BGB H14 H14 H 0 1 N N N N N N 176.656 152.882 163.633 -3.533 1.265  -1.831 H14 A1BGB 44 
A1BGB H15 H15 H 0 1 N N N N N N 175.378 152.882 165.003 -4.994 -0.557 -1.419 H15 A1BGB 45 
A1BGB H16 H16 H 0 1 N N N N N N 171.425 151.748 166.155 -4.580 -4.726 -0.657 H16 A1BGB 46 
A1BGB H17 H17 H 0 1 N N N N N N 175.002 148.561 159.830 0.569  -1.077 2.512  H17 A1BGB 47 
A1BGB H18 H18 H 0 1 N N N N N N 173.548 147.823 160.584 0.349  0.654  2.163  H18 A1BGB 48 
A1BGB H19 H19 H 0 1 N N N N N N 178.536 141.663 161.723 6.819  -0.608 -2.185 H19 A1BGB 49 
A1BGB H20 H20 H 0 1 N N N N N N 178.824 146.542 160.285 2.330  -2.544 -1.087 H20 A1BGB 50 
A1BGB H21 H21 H 0 1 N N N N N N 179.262 145.405 158.966 3.611  -3.526 -0.337 H21 A1BGB 51 
A1BGB H22 H22 H 0 1 N N N N N N 177.688 146.269 158.921 2.574  -2.492 0.675  H22 A1BGB 52 
A1BGB H23 H23 H 0 1 N N N N N N 175.254 145.898 159.345 2.971  0.113  2.085  H23 A1BGB 53 
# 
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 
A1BGB C29 C23 SING N N 1  
A1BGB N21 C22 SING N N 2  
A1BGB N21 C20 SING N N 3  
A1BGB C23 C22 DOUB Y N 4  
A1BGB C23 C24 SING Y N 5  
A1BGB C22 C27 SING Y N 6  
A1BGB C24 C25 DOUB Y N 7  
A1BGB C19 C20 SING N N 8  
A1BGB C19 N10 SING N N 9  
A1BGB C20 O30 DOUB N N 10 
A1BGB C27 C28 SING N N 11 
A1BGB C27 C26 DOUB Y N 12 
A1BGB C25 C26 SING Y N 13 
A1BGB N10 N09 SING N N 14 
A1BGB N10 C11 SING N N 15 
A1BGB N09 C08 DOUB N N 16 
A1BGB O18 C11 DOUB N N 17 
A1BGB C11 C12 SING N N 18 
A1BGB C08 C07 SING N N 19 
A1BGB C08 C13 SING N N 20 
A1BGB C07 C02 SING N N 21 
A1BGB C12 C13 DOUB Y N 22 
A1BGB C12 C17 SING Y N 23 
A1BGB C13 C14 SING Y N 24 
A1BGB C03 C02 DOUB Y N 25 
A1BGB C03 C04 SING Y N 26 
A1BGB C02 C01 SING Y N 27 
A1BGB C17 C16 DOUB Y N 28 
A1BGB C04 C05 DOUB Y N 29 
A1BGB C01 C06 DOUB Y N 30 
A1BGB C14 C15 DOUB Y N 31 
A1BGB C16 C15 SING Y N 32 
A1BGB C05 C06 SING Y N 33 
A1BGB C15 H1  SING N N 34 
A1BGB C17 H2  SING N N 35 
A1BGB C24 H3  SING N N 36 
A1BGB C26 H4  SING N N 37 
A1BGB C28 H5  SING N N 38 
A1BGB C28 H6  SING N N 39 
A1BGB C28 H7  SING N N 40 
A1BGB C01 H8  SING N N 41 
A1BGB C03 H9  SING N N 42 
A1BGB C04 H10 SING N N 43 
A1BGB C05 H11 SING N N 44 
A1BGB C06 H12 SING N N 45 
A1BGB C07 H13 SING N N 46 
A1BGB C07 H14 SING N N 47 
A1BGB C14 H15 SING N N 48 
A1BGB C16 H16 SING N N 49 
A1BGB C19 H17 SING N N 50 
A1BGB C19 H18 SING N N 51 
A1BGB C25 H19 SING N N 52 
A1BGB C29 H20 SING N N 53 
A1BGB C29 H21 SING N N 54 
A1BGB C29 H22 SING N N 55 
A1BGB N21 H23 SING N N 56 
# 
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 
A1BGB SMILES           ACDLabs              14.52   "Cc1cccc(C)c1NC(=O)CN1N=C(Cc2ccccc2)c2ccccc2C1=O"                                                                                                  
A1BGB InChI            InChI                1.06    "InChI=1S/C25H23N3O2/c1-17-9-8-10-18(2)24(17)26-23(29)16-28-25(30)21-14-7-6-13-20(21)22(27-28)15-19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3,(H,26,29)" 
A1BGB InChIKey         InChI                1.06    ORLWGDAKUUGLJW-UHFFFAOYSA-N                                                                                                                        
A1BGB SMILES_CANONICAL CACTVS               3.385   "Cc1cccc(C)c1NC(=O)CN2N=C(Cc3ccccc3)c4ccccc4C2=O"                                                                                                  
A1BGB SMILES           CACTVS               3.385   "Cc1cccc(C)c1NC(=O)CN2N=C(Cc3ccccc3)c4ccccc4C2=O"                                                                                                  
A1BGB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1NC(=O)CN2C(=O)c3ccccc3C(=N2)Cc4ccccc4)C"                                                                                                
A1BGB SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1NC(=O)CN2C(=O)c3ccccc3C(=N2)Cc4ccccc4)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 
A1BGB "SYSTEMATIC NAME" ACDLabs              14.52   "2-(4-benzyl-1-oxophthalazin-2(1H)-yl)-N-(2,6-dimethylphenyl)acetamide"                   
A1BGB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,6-dimethylphenyl)-2-[1-oxidanylidene-4-(phenylmethyl)phthalazin-2-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BGB "Create component" 2024-11-08 RCSB 
A1BGB "Initial release"  2025-11-12 RCSB 
# 
