data_0I0
# 
_chem_comp.id                                    0I0 
_chem_comp.name                                  "2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]-N-(2-pyren-1-yloxyethyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H31 N3 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-20 
_chem_comp.pdbx_modified_date                    2022-09-16 
_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                        629.658 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0I0 
_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        7WJJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
0I0 C13 C1  C 0 1 Y N N -0.458  -1.534  84.848 -4.314  1.831  0.572  C13 0I0 1  
0I0 C15 C2  C 0 1 Y N N 0.259   -3.068  83.148 -4.324  -0.564 0.198  C15 0I0 2  
0I0 C17 C3  C 0 1 N N N -2.706  -1.141  85.353 -2.256  2.931  0.990  C17 0I0 3  
0I0 C21 C4  C 0 1 N N N 0.061   -4.113  82.003 -3.594  -1.877 0.082  C21 0I0 4  
0I0 C22 C5  C 0 1 N N N -0.974  0.040   86.592 -4.287  4.262  0.965  C22 0I0 5  
0I0 C26 C6  C 0 1 N N N -5.311  -3.305  83.537 0.563   2.057  -0.268 C26 0I0 6  
0I0 C1  C7  C 0 1 N N N 5.838   -5.789  82.886 -10.082 -1.911 -1.602 C1  0I0 7  
0I0 C2  C8  C 0 1 N N N 5.698   -5.979  84.390 -10.750 -2.136 -0.247 C2  0I0 8  
0I0 C3  C9  C 0 1 N N N 4.294   -6.517  84.718 -10.185 -1.133 0.768  C3  0I0 9  
0I0 C4  C10 C 0 1 N N N 3.248   -5.519  84.187 -8.708  -1.427 0.925  C4  0I0 10 
0I0 C5  C11 C 0 1 N N N 3.640   -4.623  83.005 -7.937  -1.712 -0.290 C5  0I0 11 
0I0 C6  C12 C 0 1 N N N 4.784   -4.796  82.367 -8.587  -1.945 -1.479 C6  0I0 12 
0I0 C8  C13 C 0 1 N N N 2.801   -3.361  82.657 -6.468  -1.747 -0.237 C8  0I0 13 
0I0 C9  C14 C 0 1 Y N N 1.620   -2.754  83.470 -5.709  -0.511 0.044  C9  0I0 14 
0I0 C11 C15 C 0 1 Y N N 1.937   -1.829  84.443 -6.382  0.713  0.153  C11 0I0 15 
0I0 C12 C16 C 0 1 Y N N 0.903   -1.220  85.146 -5.694  1.864  0.416  C12 0I0 16 
0I0 C14 C17 C 0 1 Y N N -0.815  -2.444  83.864 -3.625  0.607  0.462  C14 0I0 17 
0I0 C19 C18 C 0 1 N N N -2.191  -2.675  83.652 -2.161  0.613  0.635  C19 0I0 18 
0I0 C25 C19 C 0 1 N N N -4.608  -2.151  84.302 -0.099  1.827  1.066  C25 0I0 19 
0I0 C29 C20 C 0 1 N N N -5.922  -4.506  81.301 2.551   2.350  -1.647 C29 0I0 20 
0I0 C30 C21 C 0 1 N N N -7.476  -4.439  81.459 4.069   2.387  -1.463 C30 0I0 21 
0I0 C32 C22 C 0 1 Y N N -9.492  -5.531  80.716 5.866   0.966  -0.817 C32 0I0 22 
0I0 C33 C23 C 0 1 Y N N -10.429 -6.575  80.940 6.418   -0.325 -0.369 C33 0I0 23 
0I0 C34 C24 C 0 1 Y N N -11.751 -6.360  80.586 7.875   -0.408 -0.158 C34 0I0 24 
0I0 C35 C25 C 0 1 Y N N -12.188 -5.094  79.996 8.706   0.784  -0.401 C35 0I0 25 
0I0 C36 C26 C 0 1 Y N N -11.242 -4.106  79.803 8.129   1.893  -0.799 C36 0I0 26 
0I0 C37 C27 C 0 1 Y N N -9.934  -4.352  80.163 6.679   1.981  -1.015 C37 0I0 27 
0I0 C38 C28 C 0 1 Y N N -12.796 -7.354  80.766 8.419   -1.526 0.239  C38 0I0 28 
0I0 C39 C29 C 0 1 Y N N -14.131 -6.967  80.345 9.874   -1.618 0.453  C39 0I0 29 
0I0 C40 C30 C 0 1 Y N N -14.347 -5.782  79.833 10.711  -0.430 0.212  C40 0I0 30 
0I0 C41 C31 C 0 1 Y N N -13.469 -4.919  79.669 10.161  0.700  -0.191 C41 0I0 31 
0I0 C42 C32 C 0 1 Y N N -10.132 -7.860  81.509 5.668   -1.380 -0.156 C42 0I0 32 
0I0 C43 C33 C 0 1 Y N N -11.194 -8.864  81.691 6.284   -2.647 0.293  C43 0I0 33 
0I0 C44 C34 C 0 1 Y N N -12.559 -8.590  81.306 7.580   -2.715 0.481  C44 0I0 34 
0I0 C45 C35 C 0 1 Y N N -13.635 -9.478  81.439 8.254   -3.947 0.929  C45 0I0 35 
0I0 C46 C36 C 0 1 Y N N -14.893 -9.096  81.032 9.559   -3.944 1.095  C46 0I0 36 
0I0 C47 C37 C 0 1 Y N N -15.152 -7.874  80.497 10.389  -2.757 0.853  C47 0I0 37 
0I0 N16 N1  N 0 1 N N N -1.377  -0.906  85.569 -3.591  2.979  0.841  N16 0I0 38 
0I0 N18 N2  N 0 1 N N N -3.117  -2.026  84.403 -1.553  1.792  0.890  N18 0I0 39 
0I0 N27 N3  N 0 1 N N N -5.242  -3.408  82.049 1.907   2.126  -0.350 N27 0I0 40 
0I0 O7  O1  O 0 1 N N N 5.057   -4.091  81.194 -7.856  -2.214 -2.572 O7  0I0 41 
0I0 O10 O2  O 0 1 N N N 3.100   -2.768  81.673 -5.877  -2.794 -0.425 O10 0I0 42 
0I0 O20 O3  O 0 1 N N N 2.166   -5.439  84.666 -8.180  -1.427 2.017  O20 0I0 43 
0I0 O23 O4  O 0 1 N N N -2.591  -3.446  82.829 -1.519  -0.416 0.550  O23 0I0 44 
0I0 O24 O5  O 0 1 N N N -3.505  -0.564  86.008 -1.660  3.963  1.225  O24 0I0 45 
0I0 O28 O6  O 0 1 N N N -5.949  -4.095  84.161 -0.112  2.179  -1.267 O28 0I0 46 
0I0 O31 O7  O 0 1 N N N -8.092  -5.663  81.051 4.528   1.105  -1.029 O31 0I0 47 
0I0 H1  H1  H 0 1 N N N 0.029   -5.126  82.432 -3.331  -2.056 -0.960 H1  0I0 48 
0I0 H2  H2  H 0 1 N N N -0.884  -3.907  81.478 -2.687  -1.842 0.685  H2  0I0 49 
0I0 H3  H3  H 0 1 N N N 0.898   -4.042  81.293 -4.236  -2.682 0.438  H3  0I0 50 
0I0 H4  H4  H 0 1 N N N -1.868  0.456   87.080 -4.578  4.418  2.004  H4  0I0 51 
0I0 H5  H5  H 0 1 N N N -0.353  -0.473  87.341 -3.625  5.067  0.648  H5  0I0 52 
0I0 H6  H6  H 0 1 N N N -0.395  0.854   86.131 -5.177  4.254  0.336  H6  0I0 53 
0I0 H7  H7  H 0 1 N N N 5.700   -6.758  82.384 -10.402 -2.692 -2.292 H7  0I0 54 
0I0 H8  H8  H 0 1 N N N 6.842   -5.400  82.662 -10.386 -0.941 -1.994 H8  0I0 55 
0I0 H9  H9  H 0 1 N N N 6.455   -6.696  84.740 -11.826 -1.989 -0.343 H9  0I0 56 
0I0 H10 H10 H 0 1 N N N 5.847   -5.013  84.896 -10.550 -3.151 0.094  H10 0I0 57 
0I0 H11 H11 H 0 1 N N N 4.184   -6.625  85.807 -10.323 -0.116 0.400  H11 0I0 58 
0I0 H12 H12 H 0 1 N N N 4.150   -7.495  84.236 -10.691 -1.251 1.726  H12 0I0 59 
0I0 H15 H15 H 0 1 N N N 2.967   -1.583  84.655 -7.455  0.746  0.032  H15 0I0 60 
0I0 H16 H16 H 0 1 N N N 1.131   -0.505  85.923 -6.225  2.800  0.504  H16 0I0 61 
0I0 H17 H17 H 0 1 N N N -4.959  -1.219  83.834 0.240   0.878  1.482  H17 0I0 62 
0I0 H18 H18 H 0 1 N N N -4.978  -2.204  85.336 0.165   2.636  1.747  H18 0I0 63 
0I0 H19 H19 H 0 1 N N N -5.566  -5.473  81.686 2.212   3.299  -2.062 H19 0I0 64 
0I0 H20 H20 H 0 1 N N N -5.668  -4.420  80.234 2.287   1.541  -2.328 H20 0I0 65 
0I0 H21 H21 H 0 1 N N N -7.864  -3.618  80.838 4.544   2.641  -2.411 H21 0I0 66 
0I0 H22 H22 H 0 1 N N N -7.721  -4.249  82.514 4.326   3.137  -0.715 H22 0I0 67 
0I0 H23 H23 H 0 1 N N N -11.523 -3.155  79.376 8.738   2.767  -0.976 H23 0I0 68 
0I0 H24 H24 H 0 1 N N N -9.209  -3.568  80.000 6.261   2.921  -1.344 H24 0I0 69 
0I0 H25 H25 H 0 1 N N N -15.356 -5.538  79.533 11.779  -0.485 0.365  H25 0I0 70 
0I0 H26 H26 H 0 1 N N N -13.760 -3.973  79.237 10.781  1.567  -0.366 H26 0I0 71 
0I0 H27 H27 H 0 1 N N N -9.120  -8.092  81.806 4.600   -1.323 -0.309 H27 0I0 72 
0I0 H28 H28 H 0 1 N N N -10.947 -9.824  82.121 5.666   -3.515 0.468  H28 0I0 73 
0I0 H29 H29 H 0 1 N N N -13.477 -10.460 81.860 7.682   -4.843 1.119  H29 0I0 74 
0I0 H30 H30 H 0 1 N N N -15.708 -9.796  81.142 10.041  -4.853 1.424  H30 0I0 75 
0I0 H31 H31 H 0 1 N N N -16.156 -7.617  80.193 11.456  -2.823 1.009  H31 0I0 76 
0I0 H32 H32 H 0 1 N N N -4.725  -2.721  81.539 2.448   2.029  0.449  H32 0I0 77 
0I0 H33 H33 H 0 1 N N N 4.400   -3.417  81.069 -6.900  -2.296 -2.451 H33 0I0 78 
# 
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 
0I0 C41 C40 DOUB Y N 1  
0I0 C41 C35 SING Y N 2  
0I0 C36 C35 DOUB Y N 3  
0I0 C36 C37 SING Y N 4  
0I0 C40 C39 SING Y N 5  
0I0 C35 C34 SING Y N 6  
0I0 C37 C32 DOUB Y N 7  
0I0 C39 C47 DOUB Y N 8  
0I0 C39 C38 SING Y N 9  
0I0 C47 C46 SING Y N 10 
0I0 C34 C38 DOUB Y N 11 
0I0 C34 C33 SING Y N 12 
0I0 C32 C33 SING Y N 13 
0I0 C32 O31 SING N N 14 
0I0 C38 C44 SING Y N 15 
0I0 C33 C42 DOUB Y N 16 
0I0 C46 C45 DOUB Y N 17 
0I0 O31 C30 SING N N 18 
0I0 O7  C6  SING N N 19 
0I0 C29 C30 SING N N 20 
0I0 C29 N27 SING N N 21 
0I0 C44 C45 SING Y N 22 
0I0 C44 C43 DOUB Y N 23 
0I0 C42 C43 SING Y N 24 
0I0 O10 C8  DOUB N N 25 
0I0 C21 C15 SING N N 26 
0I0 N27 C26 SING N N 27 
0I0 C6  C1  SING N N 28 
0I0 C6  C5  DOUB N N 29 
0I0 C8  C5  SING N N 30 
0I0 C8  C9  SING N N 31 
0I0 O23 C19 DOUB N N 32 
0I0 C1  C2  SING N N 33 
0I0 C5  C4  SING N N 34 
0I0 C15 C9  DOUB Y N 35 
0I0 C15 C14 SING Y N 36 
0I0 C9  C11 SING Y N 37 
0I0 C26 O28 DOUB N N 38 
0I0 C26 C25 SING N N 39 
0I0 C19 C14 SING N N 40 
0I0 C19 N18 SING N N 41 
0I0 C14 C13 DOUB Y N 42 
0I0 C4  O20 DOUB N N 43 
0I0 C4  C3  SING N N 44 
0I0 C25 N18 SING N N 45 
0I0 C2  C3  SING N N 46 
0I0 N18 C17 SING N N 47 
0I0 C11 C12 DOUB Y N 48 
0I0 C13 C12 SING Y N 49 
0I0 C13 N16 SING N N 50 
0I0 C17 N16 SING N N 51 
0I0 C17 O24 DOUB N N 52 
0I0 N16 C22 SING N N 53 
0I0 C21 H1  SING N N 54 
0I0 C21 H2  SING N N 55 
0I0 C21 H3  SING N N 56 
0I0 C22 H4  SING N N 57 
0I0 C22 H5  SING N N 58 
0I0 C22 H6  SING N N 59 
0I0 C1  H7  SING N N 60 
0I0 C1  H8  SING N N 61 
0I0 C2  H9  SING N N 62 
0I0 C2  H10 SING N N 63 
0I0 C3  H11 SING N N 64 
0I0 C3  H12 SING N N 65 
0I0 C11 H15 SING N N 66 
0I0 C12 H16 SING N N 67 
0I0 C25 H17 SING N N 68 
0I0 C25 H18 SING N N 69 
0I0 C29 H19 SING N N 70 
0I0 C29 H20 SING N N 71 
0I0 C30 H21 SING N N 72 
0I0 C30 H22 SING N N 73 
0I0 C36 H23 SING N N 74 
0I0 C37 H24 SING N N 75 
0I0 C40 H25 SING N N 76 
0I0 C41 H26 SING N N 77 
0I0 C42 H27 SING N N 78 
0I0 C43 H28 SING N N 79 
0I0 C45 H29 SING N N 80 
0I0 C46 H30 SING N N 81 
0I0 C47 H31 SING N N 82 
0I0 N27 H32 SING N N 83 
0I0 O7  H33 SING N N 84 
# 
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 
0I0 InChI            InChI                1.03  "InChI=1S/C37H31N3O7/c1-20-24(35(44)34-27(41)7-4-8-28(34)42)14-15-26-31(20)36(45)40(37(46)39(26)2)19-30(43)38-17-18-47-29-16-12-23-10-9-21-5-3-6-22-11-13-25(29)33(23)32(21)22/h3,5-6,9-16,41H,4,7-8,17-19H2,1-2H3,(H,38,43)" 
0I0 InChIKey         InChI                1.03  ILZPFWTUTBFOQA-UHFFFAOYSA-N                                                                                                                                                                                                   
0I0 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(CC(=O)NCCOc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O"                                                                                                                                         
0I0 SMILES           CACTVS               3.385 "CN1C(=O)N(CC(=O)NCCOc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O"                                                                                                                                         
0I0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)NCCOc3ccc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)O"                                                                                                                                           
0I0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)NCCOc3ccc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)O"                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           0I0 
_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        "2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]-~{N}-(2-pyren-1-yloxyethyl)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 
0I0 "Create component" 2022-01-20 PDBJ 
0I0 "Modify formula"   2022-03-17 PDBJ 
0I0 "Initial release"  2022-09-21 RCSB 
# 
