data_6I1
# 
_chem_comp.id                                    6I1 
_chem_comp.name                                  "pyren-1-yl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H26 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-09-10 
_chem_comp.pdbx_modified_date                    2022-09-02 
_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                        586.590 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6I1 
_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        7VC8 
_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 
6I1 C13 C1  C 0 1 Y N N -1.035  -1.354 84.474 -2.334  1.587  -0.038 C13 6I1 1  
6I1 C15 C2  C 0 1 Y N N -0.506  -2.866 82.760 -3.378  -0.360 0.956  C15 6I1 2  
6I1 C17 C3  C 0 1 N N N -3.164  -0.718 85.047 -0.192  2.268  0.720  C17 6I1 3  
6I1 C21 C4  C 0 1 N N N -0.913  -3.828 81.652 -3.357  -1.504 1.938  C21 6I1 4  
6I1 C22 C5  C 0 1 N N N -1.280  0.185  86.220 -1.261  3.570  -1.029 C22 6I1 5  
6I1 C26 C6  C 0 1 N N N -5.924  -2.757 84.351 2.093   0.268  1.755  C26 6I1 6  
6I1 C1  C7  C 0 1 N N N 4.954   -5.709 82.345 -8.364  -1.427 -2.524 C1  6I1 7  
6I1 C2  C8  C 0 1 N N N 4.889   -5.741 83.858 -9.411  -0.590 -1.791 C2  6I1 8  
6I1 C3  C9  C 0 1 N N N 3.540   -6.337 84.202 -8.759  0.703  -1.282 C3  6I1 9  
6I1 C4  C10 C 0 1 N N N 2.440   -5.391 83.758 -7.693  0.311  -0.280 C4  6I1 10 
6I1 C5  C11 C 0 1 N N N 2.848   -4.500 82.595 -6.833  -0.830 -0.610 C5  6I1 11 
6I1 C6  C12 C 0 1 N N N 3.879   -4.799 81.844 -7.154  -1.651 -1.665 C6  6I1 12 
6I1 C8  C13 C 0 1 N N N 1.974   -3.338 82.218 -5.626  -1.095 0.188  C8  6I1 13 
6I1 C9  C14 C 0 1 Y N N 0.869   -2.713 83.047 -4.477  -0.171 0.118  C9  6I1 14 
6I1 C11 C15 C 0 1 Y N N 1.260   -1.890 84.020 -4.490  0.894  -0.791 C11 6I1 15 
6I1 C12 C16 C 0 1 Y N N 0.329   -1.230 84.720 -3.437  1.761  -0.864 C12 6I1 16 
6I1 C14 C17 C 0 1 Y N N -1.480  -2.174 83.495 -2.306  0.519  0.879  C14 6I1 17 
6I1 C19 C18 C 0 1 N N N -2.863  -2.245 83.326 -1.118  0.368  1.740  C19 6I1 18 
6I1 C25 C19 C 0 1 N N N -5.140  -1.569 83.891 1.077   1.138  2.449  C25 6I1 19 
6I1 C29 C20 C 0 1 Y N N -8.019  -3.882 83.835 4.185   -0.693 1.621  C29 6I1 20 
6I1 C30 C21 C 0 1 Y N N -8.388  -4.895 83.051 4.329   -2.133 1.867  C30 6I1 21 
6I1 C31 C22 C 0 1 Y N N -9.454  -5.675 83.319 5.183   -2.887 1.207  C31 6I1 22 
6I1 C32 C23 C 0 1 Y N N -10.259 -5.417 84.430 6.039   -2.275 0.175  C32 6I1 23 
6I1 C33 C24 C 0 1 Y N N -9.927  -4.405 85.287 5.890   -0.828 -0.068 C33 6I1 24 
6I1 C34 C25 C 0 1 Y N N -8.782  -3.614 84.968 4.905   -0.065 0.721  C34 6I1 25 
6I1 C35 C26 C 0 1 Y N N -11.426 -6.210 84.748 6.911   -2.966 -0.520 C35 6I1 26 
6I1 C36 C27 C 0 1 Y N N -12.213 -5.887 86.003 7.740   -2.293 -1.543 C36 6I1 27 
6I1 C37 C28 C 0 1 Y N N -11.784 -4.777 86.828 7.604   -1.005 -1.754 C37 6I1 28 
6I1 C38 C29 C 0 1 Y N N -10.657 -4.109 86.422 6.622   -0.234 -0.970 C38 6I1 29 
6I1 C39 C30 C 0 1 Y N N -10.239 -3.030 87.204 6.479   1.212  -1.218 C39 6I1 30 
6I1 C40 C31 C 0 1 Y N N -9.134  -2.307 86.876 5.497   1.980  -0.435 C40 6I1 31 
6I1 C41 C32 C 0 1 Y N N -8.423  -2.585 85.751 4.757   1.380  0.477  C41 6I1 32 
6I1 C42 C33 C 0 1 Y N N -12.480 -4.405 87.997 8.400   -0.276 -2.757 C42 6I1 33 
6I1 C43 C34 C 0 1 Y N N -12.042 -3.379 88.741 8.210   1.016  -2.917 C43 6I1 34 
6I1 C44 C35 C 0 1 Y N N -10.955 -2.688 88.358 7.231   1.778  -2.132 C44 6I1 35 
6I1 N16 N1  N 0 1 N N N -1.856  -0.680 85.222 -1.252  2.449  -0.087 N16 6I1 36 
6I1 N18 N2  N 0 1 N N N -3.685  -1.522 84.072 -0.115  1.263  1.607  N18 6I1 37 
6I1 O7  O1  O 0 1 N N N 4.193   -4.106 80.722 -6.355  -2.694 -1.936 O7  6I1 38 
6I1 O10 O2  O 0 1 N N N 2.189   -2.788 81.203 -5.574  -2.077 0.905  O10 6I1 39 
6I1 O20 O3  O 0 1 N N N 1.369   -5.364 84.289 -7.556  0.921  0.761  O20 6I1 40 
6I1 O23 O4  O 0 1 N N N -3.358  -2.925 82.540 -1.044  -0.537 2.548  O23 6I1 41 
6I1 O24 O5  O 0 1 N N N -3.817  -0.082 85.805 0.737   3.048  0.643  O24 6I1 42 
6I1 O27 O6  O 0 1 N N N -6.905  -3.139 83.459 3.272   0.013  2.345  O27 6I1 43 
6I1 O28 O7  O 0 1 N N N -5.708  -3.324 85.349 1.847   -0.199 0.669  O28 6I1 44 
6I1 H1  H1  H 0 1 N N N -1.058  -4.834 82.074 -2.987  -2.401 1.442  H1  6I1 45 
6I1 H2  H2  H 0 1 N N N -1.852  -3.484 81.194 -2.704  -1.254 2.773  H2  6I1 46 
6I1 H3  H3  H 0 1 N N N -0.123  -3.861 80.887 -4.367  -1.684 2.307  H3  6I1 47 
6I1 H4  H4  H 0 1 N N N -2.084  0.690  86.776 -1.705  4.443  -0.551 H4  6I1 48 
6I1 H5  H5  H 0 1 N N N -0.672  -0.412 86.916 -0.239  3.801  -1.330 H5  6I1 49 
6I1 H6  H6  H 0 1 N N N -0.644  0.937  85.730 -1.847  3.301  -1.909 H6  6I1 50 
6I1 H7  H7  H 0 1 N N N 4.799   -6.722 81.945 -8.798  -2.391 -2.789 H7  6I1 51 
6I1 H8  H8  H 0 1 N N N 5.937   -5.334 82.024 -8.064  -0.908 -3.434 H8  6I1 52 
6I1 H9  H9  H 0 1 N N N 5.698   -6.366 84.263 -10.223 -0.343 -2.475 H9  6I1 53 
6I1 H10 H10 H 0 1 N N N 4.973   -4.723 84.266 -9.804  -1.156 -0.947 H10 6I1 54 
6I1 H11 H11 H 0 1 N N N 3.474   -6.491 85.289 -8.304  1.241  -2.114 H11 6I1 55 
6I1 H12 H12 H 0 1 N N N 3.424   -7.302 83.687 -9.508  1.331  -0.801 H12 6I1 56 
6I1 H15 H15 H 0 1 N N N 2.309   -1.758 84.240 -5.344  1.035  -1.438 H15 6I1 57 
6I1 H16 H16 H 0 1 N N N 0.652   -0.571 85.512 -3.461  2.582  -1.565 H16 6I1 58 
6I1 H17 H17 H 0 1 N N N -5.552  -0.696 84.419 0.802   0.687  3.402  H17 6I1 59 
6I1 H18 H18 H 0 1 N N N -5.327  -1.467 82.812 1.503   2.126  2.624  H18 6I1 60 
6I1 H19 H19 H 0 1 N N N -7.808  -5.099 82.163 3.708   -2.594 2.621  H19 6I1 61 
6I1 H20 H20 H 0 1 N N N -9.687  -6.506 82.669 5.256   -3.943 1.421  H20 6I1 62 
6I1 H21 H21 H 0 1 N N N -11.732 -7.019 84.102 7.023   -4.025 -0.346 H21 6I1 63 
6I1 H22 H22 H 0 1 N N N -13.077 -6.474 86.277 8.459   -2.861 -2.115 H22 6I1 64 
6I1 H23 H23 H 0 1 N N N -8.817  -1.500 87.519 5.383   3.040  -0.607 H23 6I1 65 
6I1 H24 H24 H 0 1 N N N -7.570  -1.978 85.488 4.039   1.950  1.048  H24 6I1 66 
6I1 H25 H25 H 0 1 N N N -13.366 -4.947 88.293 9.133   -0.798 -3.356 H25 6I1 67 
6I1 H26 H26 H 0 1 N N N -12.563 -3.108 89.648 8.800   1.538  -3.655 H26 6I1 68 
6I1 H27 H27 H 0 1 N N N -10.626 -1.850 88.954 7.125   2.838  -2.314 H27 6I1 69 
6I1 H28 H28 H 0 1 N N N 3.547   -3.425 80.579 -5.568  -2.799 -1.385 H28 6I1 70 
# 
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 
6I1 O7  C6  SING N N 1  
6I1 O10 C8  DOUB N N 2  
6I1 C21 C15 SING N N 3  
6I1 C6  C1  SING N N 4  
6I1 C6  C5  DOUB N N 5  
6I1 C8  C5  SING N N 6  
6I1 C8  C9  SING N N 7  
6I1 C1  C2  SING N N 8  
6I1 O23 C19 DOUB N N 9  
6I1 C5  C4  SING N N 10 
6I1 C15 C9  DOUB Y N 11 
6I1 C15 C14 SING Y N 12 
6I1 C9  C11 SING Y N 13 
6I1 C30 C31 DOUB Y N 14 
6I1 C30 C29 SING Y N 15 
6I1 C31 C32 SING Y N 16 
6I1 C19 C14 SING N N 17 
6I1 C19 N18 SING N N 18 
6I1 O27 C29 SING N N 19 
6I1 O27 C26 SING N N 20 
6I1 C14 C13 DOUB Y N 21 
6I1 C4  C3  SING N N 22 
6I1 C4  O20 DOUB N N 23 
6I1 C29 C34 DOUB Y N 24 
6I1 C2  C3  SING N N 25 
6I1 C25 N18 SING N N 26 
6I1 C25 C26 SING N N 27 
6I1 C11 C12 DOUB Y N 28 
6I1 N18 C17 SING N N 29 
6I1 C26 O28 DOUB N N 30 
6I1 C32 C35 DOUB Y N 31 
6I1 C32 C33 SING Y N 32 
6I1 C13 C12 SING Y N 33 
6I1 C13 N16 SING N N 34 
6I1 C35 C36 SING Y N 35 
6I1 C34 C33 SING Y N 36 
6I1 C34 C41 SING Y N 37 
6I1 C17 N16 SING N N 38 
6I1 C17 O24 DOUB N N 39 
6I1 N16 C22 SING N N 40 
6I1 C33 C38 DOUB Y N 41 
6I1 C41 C40 DOUB Y N 42 
6I1 C36 C37 DOUB Y N 43 
6I1 C38 C37 SING Y N 44 
6I1 C38 C39 SING Y N 45 
6I1 C37 C42 SING Y N 46 
6I1 C40 C39 SING Y N 47 
6I1 C39 C44 DOUB Y N 48 
6I1 C42 C43 DOUB Y N 49 
6I1 C44 C43 SING Y N 50 
6I1 C21 H1  SING N N 51 
6I1 C21 H2  SING N N 52 
6I1 C21 H3  SING N N 53 
6I1 C22 H4  SING N N 54 
6I1 C22 H5  SING N N 55 
6I1 C22 H6  SING N N 56 
6I1 C1  H7  SING N N 57 
6I1 C1  H8  SING N N 58 
6I1 C2  H9  SING N N 59 
6I1 C2  H10 SING N N 60 
6I1 C3  H11 SING N N 61 
6I1 C3  H12 SING N N 62 
6I1 C11 H15 SING N N 63 
6I1 C12 H16 SING N N 64 
6I1 C25 H17 SING N N 65 
6I1 C25 H18 SING N N 66 
6I1 C30 H19 SING N N 67 
6I1 C31 H20 SING N N 68 
6I1 C35 H21 SING N N 69 
6I1 C36 H22 SING N N 70 
6I1 C40 H23 SING N N 71 
6I1 C41 H24 SING N N 72 
6I1 C42 H25 SING N N 73 
6I1 C43 H26 SING N N 74 
6I1 C44 H27 SING N N 75 
6I1 O7  H28 SING N N 76 
# 
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 
6I1 InChI            InChI                1.03  "InChI=1S/C35H26N2O7/c1-18-22(33(41)32-25(38)7-4-8-26(32)39)14-15-24-29(18)34(42)37(35(43)36(24)2)17-28(40)44-27-16-12-21-10-9-19-5-3-6-20-11-13-23(27)31(21)30(19)20/h3,5-6,9-16,38H,4,7-8,17H2,1-2H3" 
6I1 InChIKey         InChI                1.03  SFJMSYJSOPJDJE-UHFFFAOYSA-N                                                                                                                                                                             
6I1 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(CC(=O)Oc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O"                                                                                                                      
6I1 SMILES           CACTVS               3.385 "CN1C(=O)N(CC(=O)Oc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O"                                                                                                                      
6I1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)Oc3ccc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)O"                                                                                                                        
6I1 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)Oc3ccc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)O"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           6I1 
_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        "pyren-1-yl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6I1 "Create component" 2021-09-10 PDBJ 
6I1 "Initial release"  2022-09-07 RCSB 
# 
