data_IF8
# 
_chem_comp.id                                    IF8 
_chem_comp.name                                  "4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 Br N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-16 
_chem_comp.pdbx_modified_date                    2022-09-09 
_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                        465.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IF8 
_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        7Z78 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
IF8 C4  C1  C  0 1 Y N N -23.034 -11.281 -2.866  -1.157 2.629  -0.002 C4  IF8 1  
IF8 C5  C2  C  0 1 Y N N -23.207 -11.015 -4.222  -1.361 1.256  -0.002 C5  IF8 2  
IF8 C6  C3  C  0 1 Y N N -24.176 -11.711 -4.989  -2.671 0.748  -0.002 C6  IF8 3  
IF8 C8  C4  C  0 1 N N N -22.621 -9.824  -6.237  -0.527 -0.978 -0.000 C8  IF8 4  
IF8 C10 C5  C  0 1 N N N -24.401 -11.335 -6.399  -2.844 -0.716 -0.002 C10 IF8 5  
IF8 C17 C6  C  0 1 Y N N -19.909 -7.891  -3.069  3.228  1.632  -0.001 C17 IF8 6  
IF8 C20 C7  C  0 1 N N N -21.748 -8.302  -8.008  0.872  -3.078 0.000  C20 IF8 7  
IF8 C21 C8  C  0 1 N N N -18.541 -5.974  -4.020  5.343  0.293  -0.000 C21 IF8 8  
IF8 C22 C9  C  0 1 N N N -19.163 -4.759  -3.322  5.900  0.987  -1.246 C22 IF8 9  
IF8 C26 C10 C  0 1 N N N -17.198 -6.315  -3.371  5.899  0.981  1.249  C26 IF8 10 
IF8 C28 C11 C  0 1 N N N -22.258 -6.862  -8.102  0.209  -3.697 1.243  C28 IF8 11 
IF8 C1  C12 C  0 1 Y N N -24.940 -12.685 -4.312  -3.758 1.620  -0.004 C1  IF8 12 
IF8 C2  C13 C  0 1 Y N N -24.789 -12.919 -2.956  -3.535 2.982  -0.005 C2  IF8 13 
IF8 C3  C14 C  0 1 Y N N -23.832 -12.223 -2.239  -2.242 3.482  -0.004 C3  IF8 14 
IF8 N7  N1  N  0 1 N N N -22.431 -10.028 -4.873  -0.301 0.363  -0.001 N7  IF8 15 
IF8 N9  N2  N  0 1 N N N -23.534 -10.414 -6.973  -1.751 -1.485 -0.001 N9  IF8 16 
IF8 C11 C15 C  0 1 Y N N -21.418 -9.146  -4.432  1.076  0.579  -0.000 C11 IF8 17 
IF8 C12 C16 C  0 1 Y N N -20.991 -8.422  -5.543  1.691  -0.673 0.000  C12 IF8 18 
IF8 N13 N3  N  0 1 N N N -21.748 -8.848  -6.648  0.680  -1.625 0.000  N13 IF8 19 
IF8 O14 O1  O  0 1 N N N -25.404 -11.713 -7.025  -3.958 -1.213 -0.002 O14 IF8 20 
IF8 BR1 BR1 BR 0 0 N N N -26.071 -13.913 -5.208  -5.523 0.943  -0.006 BR1 IF8 21 
IF8 C16 C17 C  0 1 Y N N -20.869 -8.892  -3.179  1.851  1.731  -0.001 C16 IF8 22 
IF8 C18 C18 C  0 1 Y N N -19.490 -7.148  -4.175  3.839  0.389  -0.001 C18 IF8 23 
IF8 C19 C19 C  0 1 Y N N -20.022 -7.433  -5.431  3.076  -0.762 0.000  C19 IF8 24 
IF8 C23 C20 C  0 1 N N N -18.206 -3.581  -3.309  7.429  0.939  -1.210 C23 IF8 25 
IF8 N24 N4  N  0 1 N N N -16.916 -3.965  -2.669  7.912  1.610  0.004  N24 IF8 26 
IF8 C25 C21 C  0 1 N N N -16.272 -5.113  -3.366  7.428  0.933  1.214  C25 IF8 27 
IF8 C27 C22 C  0 1 N N N -20.369 -8.301  -8.689  0.178  -3.703 -1.227 C27 IF8 28 
IF8 C29 C23 C  0 1 N N N -21.479 -6.273  -9.247  -0.865 -4.677 0.728  C29 IF8 29 
IF8 C30 C24 C  0 1 N N N -20.137 -6.858  -9.119  -0.391 -5.044 -0.701 C30 IF8 30 
IF8 H1  H1  H  0 1 N N N -22.278 -10.753 -2.304  -0.153 3.027  0.003  H1  IF8 31 
IF8 H2  H2  H  0 1 N N N -19.476 -7.683  -2.102  3.831  2.528  -0.002 H2  IF8 32 
IF8 H3  H3  H  0 1 N N N -22.414 -8.924  -8.624  1.936  -3.314 -0.012 H3  IF8 33 
IF8 H4  H4  H  0 1 N N N -18.303 -5.642  -5.041  5.641  -0.755 -0.003 H4  IF8 34 
IF8 H5  H5  H  0 1 N N N -20.080 -4.470  -3.856  5.541  0.475  -2.139 H5  IF8 35 
IF8 H6  H6  H  0 1 N N N -19.412 -5.030  -2.285  5.569  2.025  -1.263 H6  IF8 36 
IF8 H7  H7  H  0 1 N N N -17.372 -6.639  -2.334  5.568  2.019  1.271  H7  IF8 37 
IF8 H8  H8  H  0 1 N N N -16.724 -7.131  -3.935  5.540  0.465  2.140  H8  IF8 38 
IF8 H9  H9  H  0 1 N N N -22.057 -6.314  -7.170  0.952  -4.234 1.834  H9  IF8 39 
IF8 H10 H10 H  0 1 N N N -23.337 -6.843  -8.313  -0.254 -2.917 1.847  H10 IF8 40 
IF8 H11 H11 H  0 1 N N N -25.417 -13.643 -2.459  -4.373 3.663  -0.006 H11 IF8 41 
IF8 H12 H12 H  0 1 N N N -23.707 -12.416 -1.184  -2.082 4.550  0.000  H12 IF8 42 
IF8 H14 H14 H  0 1 N N N -21.180 -9.458  -2.313  1.378  2.701  -0.001 H14 IF8 43 
IF8 H15 H15 H  0 1 N N N -19.686 -6.893  -6.304  3.557  -1.729 0.001  H15 IF8 44 
IF8 H16 H16 H  0 1 N N N -18.015 -3.258  -4.343  7.760  -0.100 -1.206 H16 IF8 45 
IF8 H17 H17 H  0 1 N N N -18.658 -2.753  -2.744  7.830  1.445  -2.088 H17 IF8 46 
IF8 H18 H18 H  0 1 N N N -17.090 -4.220  -1.718  7.651  2.585  0.006  H18 IF8 47 
IF8 H20 H20 H  0 1 N N N -15.339 -5.376  -2.846  7.828  1.435  2.095  H20 IF8 48 
IF8 H21 H21 H  0 1 N N N -16.045 -4.826  -4.403  7.759  -0.105 1.206  H21 IF8 49 
IF8 H22 H22 H  0 1 N N N -20.370 -8.969  -9.563  -0.628 -3.059 -1.579 H22 IF8 50 
IF8 H23 H23 H  0 1 N N N -19.590 -8.623  -7.983  0.900  -3.879 -2.025 H23 IF8 51 
IF8 H24 H24 H  0 1 N N N -21.435 -5.177  -9.164  -0.905 -5.566 1.357  H24 IF8 52 
IF8 H25 H25 H  0 1 N N N -21.934 -6.550  -10.210 -1.840 -4.189 0.693  H25 IF8 53 
IF8 H26 H26 H  0 1 N N N -19.608 -6.823  -10.083 -1.229 -5.376 -1.313 H26 IF8 54 
IF8 H27 H27 H  0 1 N N N -19.552 -6.319  -8.360  0.388  -5.806 -0.666 H27 IF8 55 
# 
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 
IF8 C29 C30 SING N N 1  
IF8 C29 C28 SING N N 2  
IF8 C30 C27 SING N N 3  
IF8 C27 C20 SING N N 4  
IF8 C28 C20 SING N N 5  
IF8 C20 N13 SING N N 6  
IF8 O14 C10 DOUB N N 7  
IF8 N9  C10 SING N N 8  
IF8 N9  C8  DOUB N N 9  
IF8 N13 C8  SING N N 10 
IF8 N13 C12 SING N N 11 
IF8 C10 C6  SING N N 12 
IF8 C8  N7  SING N N 13 
IF8 C12 C19 DOUB Y N 14 
IF8 C12 C11 SING Y N 15 
IF8 C19 C18 SING Y N 16 
IF8 BR1 C1  SING N N 17 
IF8 C6  C1  DOUB Y N 18 
IF8 C6  C5  SING Y N 19 
IF8 N7  C11 SING N N 20 
IF8 N7  C5  SING N N 21 
IF8 C11 C16 DOUB Y N 22 
IF8 C1  C2  SING Y N 23 
IF8 C5  C4  DOUB Y N 24 
IF8 C18 C21 SING N N 25 
IF8 C18 C17 DOUB Y N 26 
IF8 C21 C26 SING N N 27 
IF8 C21 C22 SING N N 28 
IF8 C26 C25 SING N N 29 
IF8 C25 N24 SING N N 30 
IF8 C22 C23 SING N N 31 
IF8 C23 N24 SING N N 32 
IF8 C16 C17 SING Y N 33 
IF8 C2  C3  DOUB Y N 34 
IF8 C4  C3  SING Y N 35 
IF8 C4  H1  SING N N 36 
IF8 C17 H2  SING N N 37 
IF8 C20 H3  SING N N 38 
IF8 C21 H4  SING N N 39 
IF8 C22 H5  SING N N 40 
IF8 C22 H6  SING N N 41 
IF8 C26 H7  SING N N 42 
IF8 C26 H8  SING N N 43 
IF8 C28 H9  SING N N 44 
IF8 C28 H10 SING N N 45 
IF8 C2  H11 SING N N 46 
IF8 C3  H12 SING N N 47 
IF8 C16 H14 SING N N 48 
IF8 C19 H15 SING N N 49 
IF8 C23 H16 SING N N 50 
IF8 C23 H17 SING N N 51 
IF8 N24 H18 SING N N 52 
IF8 C25 H20 SING N N 53 
IF8 C25 H21 SING N N 54 
IF8 C27 H22 SING N N 55 
IF8 C27 H23 SING N N 56 
IF8 C29 H24 SING N N 57 
IF8 C29 H25 SING N N 58 
IF8 C30 H26 SING N N 59 
IF8 C30 H27 SING N N 60 
# 
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 
IF8 InChI            InChI                1.06  "InChI=1S/C24H25BrN4O/c25-18-6-3-7-20-22(18)23(30)27-24-28(17-4-1-2-5-17)21-14-16(8-9-19(21)29(20)24)15-10-12-26-13-11-15/h3,6-9,14-15,17,26H,1-2,4-5,10-13H2" 
IF8 InChIKey         InChI                1.06  IGSBTSJQGYDNEI-UHFFFAOYSA-N                                                                                                                                    
IF8 SMILES_CANONICAL CACTVS               3.385 "Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6"                                                                                                        
IF8 SMILES           CACTVS               3.385 "Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6"                                                                                                        
IF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)Br)C(=O)N=C3N2c4ccc(cc4N3C5CCCC5)C6CCNCC6"                                                                                                        
IF8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)Br)C(=O)N=C3N2c4ccc(cc4N3C5CCCC5)C6CCNCC6"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           IF8 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[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 
IF8 "Create component"  2022-03-16 PDBE 
IF8 "Modify descriptor" 2022-08-22 RCSB 
IF8 "Initial release"   2022-09-14 RCSB 
# 
