data_A1BF5
# 
_chem_comp.id                                    A1BF5 
_chem_comp.name                                  "(12S)-4-bromo-7,7-dimethyl-9-(piperidin-4-yl)indolo[1,2-a]quinazolin-5(7H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 Br N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-06 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        424.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BF5 
_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        9E1K 
_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 
A1BF5 N1  N1  N  0 1 N N N N N N 2.633 10.610 2.873  -0.369 -0.262 -0.007 N1  A1BF5 1  
A1BF5 N3  N2  N  0 1 N N N N N N 5.579 18.524 1.556  7.792  1.385  0.007  N3  A1BF5 2  
A1BF5 C4  C1  C  0 1 Y N N N N N 2.928 11.912 2.383  1.015  -0.032 -0.005 C4  A1BF5 3  
A1BF5 C5  C2  C  0 1 N N N N N N 3.047 10.494 4.192  -0.653 -1.579 -0.005 C5  A1BF5 4  
A1BF5 C6  C3  C  0 1 N N N N N N 2.415 8.246  4.308  -2.954 -1.250 0.001  C6  A1BF5 5  
A1BF5 C7  C4  C  0 1 Y N N N N N 2.141 9.470  2.176  -1.403 0.666  -0.006 C7  A1BF5 6  
A1BF5 C8  C5  C  0 1 Y N N N N N 1.994 8.242  2.895  -2.730 0.206  -0.001 C8  A1BF5 7  
A1BF5 C10 C6  C  0 1 Y N N N N N 1.105 7.184  0.899  -3.514 2.468  -0.003 C10 A1BF5 8  
A1BF5 C13 C7  C  0 1 Y N N N N N 2.780 12.450 1.116  1.730  1.165  -0.007 C13 A1BF5 9  
A1BF5 C15 C8  C  0 1 Y N N N N N 3.807 14.509 1.906  3.792  -0.058 -0.001 C15 A1BF5 10 
A1BF5 C17 C9  C  0 1 N N N N N N 3.690 17.088 2.291  5.819  0.649  -1.245 C17 A1BF5 11 
A1BF5 C20 C10 C  0 1 N N N N N N 5.782 16.065 1.525  5.814  0.648  1.251  C20 A1BF5 12 
A1BF5 C21 C11 C  0 1 Y N N N N N 3.960 13.943 3.176  3.087  -1.250 0.000  C21 A1BF5 13 
A1BF5 C22 C12 C  0 1 N N N N N N 2.510 12.328 5.705  0.794  -3.187 1.256  C22 A1BF5 14 
A1BF5 C1  C13 C  0 1 N N N N N N 4.931 11.737 5.366  0.799  -3.189 -1.257 C1  A1BF5 15 
A1BF5 C2  C14 C  0 1 N N N N N N 3.550 11.815 4.699  0.669  -2.325 -0.001 C2  A1BF5 16 
A1BF5 C3  C15 C  0 1 Y N N N N N 3.540 12.638 3.412  1.710  -1.232 -0.002 C3  A1BF5 17 
A1BF5 N2  N3  N  0 1 N N N N N N 2.928 9.371  4.917  -1.874 -2.051 -0.005 N2  A1BF5 18 
A1BF5 O1  O1  O  0 1 N N N N N N 2.319 7.223  4.970  -4.081 -1.714 0.001  O1  A1BF5 19 
A1BF5 C9  C16 C  0 1 Y N N N N N 1.463 7.105  2.206  -3.786 1.116  0.000  C9  A1BF5 20 
A1BF5 BR1 BR1 BR 0 0 N N N N N N 1.164 5.387  2.966  -5.575 0.503  0.005  BR1 A1BF5 21 
A1BF5 C11 C17 C  0 1 Y N N N N N 1.258 8.394  0.206  -2.202 2.921  -0.007 C11 A1BF5 22 
A1BF5 C12 C18 C  0 1 Y N N N N N 1.767 9.517  0.831  -1.149 2.031  -0.009 C12 A1BF5 23 
A1BF5 C14 C19 C  0 1 Y N N N N N 3.227 13.746 0.895  3.109  1.145  -0.004 C14 A1BF5 24 
A1BF5 C16 C20 C  0 1 N N N N N N 4.262 15.908 1.510  5.299  -0.072 0.002  C16 A1BF5 25 
A1BF5 C18 C21 C  0 1 N N N N N N 4.116 18.396 1.645  7.349  0.685  -1.206 C18 A1BF5 26 
A1BF5 C19 C22 C  0 1 N N N N N N 6.195 17.376 0.879  7.344  0.685  1.218  C19 A1BF5 27 
A1BF5 H1  H1  H  0 1 N N N N N N 5.953 18.592 2.481  7.478  2.343  0.006  H1  A1BF5 28 
A1BF5 H3  H3  H  0 1 N N N N N N 0.704 6.318  0.394  -4.327 3.179  -0.002 H3  A1BF5 29 
A1BF5 H4  H4  H  0 1 N N N N N N 2.329 11.876 0.320  1.204  2.108  -0.010 H4  A1BF5 30 
A1BF5 H5  H5  H  0 1 N N N N N N 2.592 17.024 2.294  5.491  0.116  -2.137 H5  A1BF5 31 
A1BF5 H6  H6  H  0 1 N N N N N N 4.062 17.055 3.326  5.432  1.667  -1.266 H6  A1BF5 32 
A1BF5 H7  H7  H  0 1 N N N N N N 6.236 15.231 0.970  5.426  1.667  1.270  H7  A1BF5 33 
A1BF5 H8  H8  H  0 1 N N N N N N 6.136 16.049 2.566  5.481  0.116  2.141  H8  A1BF5 34 
A1BF5 H9  H9  H  0 1 N N N N N N 4.404 14.520 3.974  3.616  -2.191 0.002  H9  A1BF5 35 
A1BF5 H10 H10 H  0 1 N N N N N N 2.546 11.713 6.616  -0.006 -3.927 1.270  H10 A1BF5 36 
A1BF5 H11 H11 H  0 1 N N N N N N 2.732 13.375 5.960  1.759  -3.694 1.255  H11 A1BF5 37 
A1BF5 H12 H12 H  0 1 N N N N N N 1.506 12.264 5.259  0.718  -2.553 2.140  H12 A1BF5 38 
A1BF5 H13 H13 H  0 1 N N N N N N 4.863 11.132 6.282  0.727  -2.558 -2.142 H13 A1BF5 39 
A1BF5 H14 H14 H  0 1 N N N N N N 5.647 11.272 4.672  1.764  -3.697 -1.250 H14 A1BF5 40 
A1BF5 H15 H15 H  0 1 N N N N N N 5.273 12.751 5.621  -0.000 -3.930 -1.273 H15 A1BF5 41 
A1BF5 H16 H16 H  0 1 N N N N N N 0.973 8.449  -0.834 -2.004 3.983  -0.010 H16 A1BF5 42 
A1BF5 H17 H17 H  0 1 N N N N N N 1.876 10.437 0.276  -0.132 2.394  -0.012 H17 A1BF5 43 
A1BF5 H18 H18 H  0 1 N N N N N N 3.122 14.175 -0.090 3.660  2.074  -0.005 H18 A1BF5 44 
A1BF5 H19 H19 H  0 1 N N N N N N 3.949 16.050 0.465  5.654  -1.102 0.003  H19 A1BF5 45 
A1BF5 H20 H20 H  0 1 N N N N N N 3.724 19.231 2.244  7.722  1.210  -2.085 H20 A1BF5 46 
A1BF5 H21 H21 H  0 1 N N N N N N 3.694 18.443 0.630  7.736  -0.334 -1.199 H21 A1BF5 47 
A1BF5 H22 H22 H  0 1 N N N N N N 7.289 17.473 0.934  7.731  -0.334 1.213  H22 A1BF5 48 
A1BF5 H23 H23 H  0 1 N N N N N N 5.880 17.371 -0.175 7.714  1.209  2.098  H23 A1BF5 49 
# 
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 
A1BF5 C11 C12 DOUB Y N 1  
A1BF5 C11 C10 SING Y N 2  
A1BF5 C12 C7  SING Y N 3  
A1BF5 C19 C20 SING N N 4  
A1BF5 C19 N3  SING N N 5  
A1BF5 C14 C13 DOUB Y N 6  
A1BF5 C14 C15 SING Y N 7  
A1BF5 C10 C9  DOUB Y N 8  
A1BF5 C13 C4  SING Y N 9  
A1BF5 C16 C20 SING N N 10 
A1BF5 C16 C15 SING N N 11 
A1BF5 C16 C17 SING N N 12 
A1BF5 N3  C18 SING N N 13 
A1BF5 C18 C17 SING N N 14 
A1BF5 C15 C21 DOUB Y N 15 
A1BF5 C7  N1  SING N N 16 
A1BF5 C7  C8  DOUB Y N 17 
A1BF5 C9  C8  SING Y N 18 
A1BF5 C9  BR1 SING N N 19 
A1BF5 C4  N1  SING N N 20 
A1BF5 C4  C3  DOUB Y N 21 
A1BF5 N1  C5  SING N N 22 
A1BF5 C8  C6  SING N N 23 
A1BF5 C21 C3  SING Y N 24 
A1BF5 C3  C2  SING N N 25 
A1BF5 C5  C2  SING N N 26 
A1BF5 C5  N2  DOUB N N 27 
A1BF5 C6  N2  SING N N 28 
A1BF5 C6  O1  DOUB N N 29 
A1BF5 C2  C1  SING N N 30 
A1BF5 C2  C22 SING N N 31 
A1BF5 N3  H1  SING N N 32 
A1BF5 C10 H3  SING N N 33 
A1BF5 C13 H4  SING N N 34 
A1BF5 C17 H5  SING N N 35 
A1BF5 C17 H6  SING N N 36 
A1BF5 C20 H7  SING N N 37 
A1BF5 C20 H8  SING N N 38 
A1BF5 C21 H9  SING N N 39 
A1BF5 C22 H10 SING N N 40 
A1BF5 C22 H11 SING N N 41 
A1BF5 C22 H12 SING N N 42 
A1BF5 C1  H13 SING N N 43 
A1BF5 C1  H14 SING N N 44 
A1BF5 C1  H15 SING N N 45 
A1BF5 C11 H16 SING N N 46 
A1BF5 C12 H17 SING N N 47 
A1BF5 C14 H18 SING N N 48 
A1BF5 C16 H19 SING N N 49 
A1BF5 C18 H20 SING N N 50 
A1BF5 C18 H21 SING N N 51 
A1BF5 C19 H22 SING N N 52 
A1BF5 C19 H23 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 
A1BF5 SMILES           ACDLabs              14.52   "CC1(C)C2=NC(=O)c3c(Br)cccc3N2c2ccc(cc21)C1CCNCC1"                                                                                         
A1BF5 InChI            InChI                1.06    "InChI=1S/C22H22BrN3O/c1-22(2)15-12-14(13-8-10-24-11-9-13)6-7-17(15)26-18-5-3-4-16(23)19(18)20(27)25-21(22)26/h3-7,12-13,24H,8-11H2,1-2H3" 
A1BF5 InChIKey         InChI                1.06    DOBLWANSZZGRMU-UHFFFAOYSA-N                                                                                                                
A1BF5 SMILES_CANONICAL CACTVS               3.385   "CC1(C)c2cc(ccc2N3c4cccc(Br)c4C(=O)N=C13)C5CCNCC5"                                                                                         
A1BF5 SMILES           CACTVS               3.385   "CC1(C)c2cc(ccc2N3c4cccc(Br)c4C(=O)N=C13)C5CCNCC5"                                                                                         
A1BF5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(c2cc(ccc2N3C1=NC(=O)c4c3cccc4Br)C5CCNCC5)C"                                                                                           
A1BF5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(c2cc(ccc2N3C1=NC(=O)c4c3cccc4Br)C5CCNCC5)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 
A1BF5 "SYSTEMATIC NAME" ACDLabs              14.52   "(12S)-4-bromo-7,7-dimethyl-9-(piperidin-4-yl)indolo[1,2-a]quinazolin-5(7H)-one" 
A1BF5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-bromanyl-7,7-dimethyl-9-piperidin-4-yl-indolo[1,2-a]quinazolin-5-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 
A1BF5 "Create component" 2024-11-06 RCSB 
A1BF5 "Initial release"  2024-12-18 RCSB 
# 
