data_A1B77
# 
_chem_comp.id                                    A1B77 
_chem_comp.name                                  "7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 F N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-08 
_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                        379.431 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B77 
_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        9O3B 
_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 
A1B77 C1  C1  C 0 1 Y N N N N N -6.990  9.296  5.365  4.055  0.334  -0.615 C1  A1B77 1  
A1B77 C2  C2  C 0 1 N N N N N N -8.262  9.856  4.769  5.412  0.891  -0.961 C2  A1B77 2  
A1B77 C3  C3  C 0 1 N N N N N N -9.926  9.584  6.538  6.589  -0.853 0.237  C3  A1B77 3  
A1B77 C4  C4  C 0 1 N N N N N N -9.405  7.719  5.126  7.619  1.318  -0.062 C4  A1B77 4  
A1B77 C5  C5  C 0 1 Y N N N N N -6.497  9.791  6.572  3.051  1.186  -0.211 C5  A1B77 5  
A1B77 C6  C6  C 0 1 Y N N N N N -5.214  7.628  5.344  2.589  -1.554 -0.404 C6  A1B77 6  
A1B77 C15 C7  C 0 1 Y N N N N N 0.424   8.195  9.898  -4.724 -0.444 0.434  C15 A1B77 7  
A1B77 C16 C8  C 0 1 Y N N N N N 1.264   7.820  8.858  -5.304 -1.551 -0.157 C16 A1B77 8  
A1B77 C17 C9  C 0 1 Y N N N N N 2.301   8.667  8.509  -6.111 -1.377 -1.271 C17 A1B77 9  
A1B77 C18 C10 C 0 1 Y N N N N N 2.472   9.856  9.192  -6.305 -0.090 -1.751 C18 A1B77 10 
A1B77 O   O1  O 0 1 N N N N N N -2.726  9.114  10.641 -2.205 1.505  1.395  O   A1B77 11 
A1B77 C11 C11 C 0 1 N N N N N N -2.782  8.414  9.642  -1.709 0.421  1.130  C11 A1B77 12 
A1B77 N3  N1  N 0 1 N N N N N N -1.867  7.391  9.460  -2.444 -0.705 1.222  N3  A1B77 13 
A1B77 C14 C12 C 0 1 N N N N N N -0.707  7.304  10.352 -3.844 -0.621 1.644  C14 A1B77 14 
A1B77 N4  N2  N 0 1 Y N N N N N 0.579   9.355  10.572 -4.927 0.765  -0.053 N4  A1B77 15 
A1B77 C19 C13 C 0 1 Y N N N N N 1.600   10.169 10.236 -5.692 0.968  -1.107 C19 A1B77 16 
A1B77 C20 C14 C 0 1 N N N N N N 1.810   11.376 11.095 -5.897 2.371  -1.620 C20 A1B77 17 
A1B77 N2  N3  N 0 1 N N N N N N -1.839  6.509  8.426  -1.888 -1.952 0.922  N2  A1B77 18 
A1B77 C13 C15 C 0 1 N N N N N N -2.716  6.668  7.497  -0.646 -2.066 0.543  C13 A1B77 19 
A1B77 C12 C16 C 0 1 Y N N N N N -3.703  7.685  7.473  0.171  -0.922 0.427  C12 A1B77 20 
A1B77 C7  C17 C 0 1 Y N N N N N -4.749  8.092  6.570  1.566  -0.704 0.017  C7  A1B77 21 
A1B77 C   C18 C 0 1 Y N N N N N -6.312  8.234  4.783  3.827  -1.033 -0.712 C   A1B77 22 
A1B77 F   F1  F 0 1 N N N N N N -6.789  7.737  3.619  4.823  -1.855 -1.109 F   A1B77 23 
A1B77 C10 C19 C 0 1 Y N N N N N -3.737  8.547  8.565  -0.357 0.335  0.721  C10 A1B77 24 
A1B77 N1  N4  N 0 1 Y N N N N N -4.770  9.460  8.388  0.627  1.281  0.534  N1  A1B77 25 
A1B77 C9  C20 C 0 1 N N N N N N -5.180  10.531 9.292  0.455  2.721  0.743  C9  A1B77 26 
A1B77 C8  C21 C 0 1 Y N N N N N -5.396  9.184  7.166  1.794  0.679  0.110  C8  A1B77 27 
A1B77 N   N5  N 0 1 N N N N N N -9.509  9.180  5.196  6.355  0.593  0.125  N   A1B77 28 
A1B77 H   H1  H 0 1 N N N N N N -8.189  9.776  3.674  5.767  0.436  -1.886 H   A1B77 29 
A1B77 H1  H2  H 0 1 N N N N N N -8.334  10.916 5.055  5.339  1.971  -1.092 H1  A1B77 30 
A1B77 H4  H3  H 0 1 N N N N N N -10.853 9.057  6.809  7.004  -1.227 -0.699 H4  A1B77 31 
A1B77 H2  H4  H 0 1 N N N N N N -9.136  9.330  7.260  7.291  -1.046 1.048  H2  A1B77 32 
A1B77 H3  H5  H 0 1 N N N N N N -10.103 10.670 6.556  5.646  -1.359 0.444  H3  A1B77 33 
A1B77 H6  H6  H 0 1 N N N N N N -10.353 7.267  5.452  7.425  2.391  -0.071 H6  A1B77 34 
A1B77 H7  H7  H 0 1 N N N N N N -9.192  7.416  4.090  8.299  1.079  0.756  H7  A1B77 35 
A1B77 H5  H8  H 0 1 N N N N N N -8.591  7.378  5.783  8.071  1.022  -1.008 H5  A1B77 36 
A1B77 H8  H9  H 0 1 N N N N N N -6.968  10.641 7.043  3.239  2.247  -0.143 H8  A1B77 37 
A1B77 H9  H10 H 0 1 N N N N N N -4.722  6.808  4.843  2.415  -2.618 -0.476 H9  A1B77 38 
A1B77 H16 H11 H 0 1 N N N N N N 1.111   6.888  8.333  -5.130 -2.539 0.243  H16 A1B77 39 
A1B77 H17 H12 H 0 1 N N N N N N 2.973   8.400  7.707  -6.577 -2.223 -1.754 H17 A1B77 40 
A1B77 H18 H13 H 0 1 N N N N N N 3.269   10.533 8.922  -6.927 0.083  -2.616 H18 A1B77 41 
A1B77 H15 H14 H 0 1 N N N N N N -1.014  7.607  11.364 -3.972 0.229  2.314  H15 A1B77 42 
A1B77 H14 H15 H 0 1 N N N N N N -0.352  6.263  10.373 -4.122 -1.538 2.164  H14 A1B77 43 
A1B77 H20 H16 H 0 1 N N N N N N 1.056   11.393 11.895 -6.766 2.812  -1.133 H20 A1B77 44 
A1B77 H19 H17 H 0 1 N N N N N N 2.815   11.339 11.540 -5.013 2.970  -1.400 H19 A1B77 45 
A1B77 H21 H18 H 0 1 N N N N N N 1.714   12.284 10.481 -6.058 2.344  -2.697 H21 A1B77 46 
A1B77 H13 H19 H 0 1 N N N N N N -2.698  5.972  6.671  -0.240 -3.042 0.316  H13 A1B77 47 
A1B77 H12 H20 H 0 1 N N N N N N -4.528  10.534 10.178 0.702  2.970  1.775  H12 A1B77 48 
A1B77 H10 H21 H 0 1 N N N N N N -5.100  11.498 8.774  1.116  3.267  0.069  H10 A1B77 49 
A1B77 H11 H22 H 0 1 N N N N N N -6.222  10.368 9.605  -0.579 2.996  0.540  H11 A1B77 50 
# 
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 
A1B77 F   C   SING N N 1  
A1B77 C2  N   SING N N 2  
A1B77 C2  C1  SING N N 3  
A1B77 C   C6  DOUB Y N 4  
A1B77 C   C1  SING Y N 5  
A1B77 C4  N   SING N N 6  
A1B77 N   C3  SING N N 7  
A1B77 C6  C7  SING Y N 8  
A1B77 C1  C5  DOUB Y N 9  
A1B77 C7  C8  DOUB Y N 10 
A1B77 C7  C12 SING Y N 11 
A1B77 C5  C8  SING Y N 12 
A1B77 C8  N1  SING Y N 13 
A1B77 C12 C13 SING N N 14 
A1B77 C12 C10 DOUB Y N 15 
A1B77 C13 N2  DOUB N N 16 
A1B77 N1  C10 SING Y N 17 
A1B77 N1  C9  SING N N 18 
A1B77 N2  N3  SING N N 19 
A1B77 C17 C16 DOUB Y N 20 
A1B77 C17 C18 SING Y N 21 
A1B77 C10 C11 SING N N 22 
A1B77 C16 C15 SING Y N 23 
A1B77 C18 C19 DOUB Y N 24 
A1B77 N3  C11 SING N N 25 
A1B77 N3  C14 SING N N 26 
A1B77 C11 O   DOUB N N 27 
A1B77 C15 C14 SING N N 28 
A1B77 C15 N4  DOUB Y N 29 
A1B77 C19 N4  SING Y N 30 
A1B77 C19 C20 SING N N 31 
A1B77 C2  H   SING N N 32 
A1B77 C2  H1  SING N N 33 
A1B77 C3  H4  SING N N 34 
A1B77 C3  H2  SING N N 35 
A1B77 C3  H3  SING N N 36 
A1B77 C4  H6  SING N N 37 
A1B77 C4  H7  SING N N 38 
A1B77 C4  H5  SING N N 39 
A1B77 C5  H8  SING N N 40 
A1B77 C6  H9  SING N N 41 
A1B77 C16 H16 SING N N 42 
A1B77 C17 H17 SING N N 43 
A1B77 C18 H18 SING N N 44 
A1B77 C14 H15 SING N N 45 
A1B77 C14 H14 SING N N 46 
A1B77 C20 H20 SING N N 47 
A1B77 C20 H19 SING N N 48 
A1B77 C20 H21 SING N N 49 
A1B77 C13 H13 SING N N 50 
A1B77 C9  H12 SING N N 51 
A1B77 C9  H10 SING N N 52 
A1B77 C9  H11 SING N N 53 
# 
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 
A1B77 SMILES           ACDLabs              14.52   "CN(C)Cc1cc2c(cc1F)c1C=NN(Cc3cccc(C)n3)C(=O)c1n2C"                                                                                 
A1B77 InChI            InChI                1.06    "InChI=1S/C21H22FN5O/c1-13-6-5-7-15(24-13)12-27-21(28)20-17(10-23-27)16-9-18(22)14(11-25(2)3)8-19(16)26(20)4/h5-10H,11-12H2,1-4H3" 
A1B77 InChIKey         InChI                1.06    PJKMPULWTGCGAQ-UHFFFAOYSA-N                                                                                                        
A1B77 SMILES_CANONICAL CACTVS               3.385   "CN(C)Cc1cc2n(C)c3C(=O)N(Cc4cccc(C)n4)N=Cc3c2cc1F"                                                                                 
A1B77 SMILES           CACTVS               3.385   "CN(C)Cc1cc2n(C)c3C(=O)N(Cc4cccc(C)n4)N=Cc3c2cc1F"                                                                                 
A1B77 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(n1)CN2C(=O)c3c(c4cc(c(cc4n3C)CN(C)C)F)C=N2"                                                                               
A1B77 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(n1)CN2C(=O)c3c(c4cc(c(cc4n3C)CN(C)C)F)C=N2"                                                                               
# 
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 
A1B77 "SYSTEMATIC NAME" ACDLabs              14.52   "7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one" 
A1B77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-[(dimethylamino)methyl]-8-fluoranyl-5-methyl-3-[(6-methylpyridin-2-yl)methyl]pyridazino[4,5-b]indol-4-one"              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B77 "Create component" 2025-04-08 RCSB 
A1B77 "Initial release"  2025-08-13 RCSB 
# 
