data_E3U
#

_chem_comp.id                                   E3U
_chem_comp.name                                 "(6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H12 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-04
_chem_comp.pdbx_modified_date                   2020-02-21
_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                       300.263
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E3U
_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       6L1Z
_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
E3U  C12  C1   C  0  1  N  N  N  -0.097   -8.245  -24.747   2.299   1.110   0.240  C12  E3U   1  
E3U  C11  C2   C  0  1  N  N  N  -0.228   -9.159  -23.831   1.415   0.009   0.045  C11  E3U   2  
E3U  C10  C3   C  0  1  N  N  N  -1.218  -10.802  -27.171  -1.054   2.458   0.665  C10  E3U   3  
E3U  C16  C4   C  0  1  N  N  N   0.271   -6.906  -24.364   3.647   0.955   0.268  C16  E3U   4  
E3U  C15  C5   C  0  1  N  N  N   0.335   -7.571  -22.094   3.282  -1.467   0.004  C15  E3U   5  
E3U  C17  C6   C  0  1  N  N  N   0.476   -6.608  -23.046   4.149  -0.361   0.132  C17  E3U   6  
E3U  C14  C7   C  0  1  N  N  N  -0.017   -8.856  -22.456   1.927  -1.317  -0.040  C14  E3U   7  
E3U  C13  C8   C  0  1  N  N  N  -0.317   -8.584  -26.116   1.470   2.354   0.428  C13  E3U   8  
E3U  C01  C9   C  0  1  Y  N  N  -0.926  -11.770  -24.406  -1.105  -0.270  -0.098  C01  E3U   9  
E3U  C02  C10  C  0  1  Y  N  N  -0.914  -12.245  -23.088  -1.161  -1.659  -0.265  C02  E3U  10  
E3U  C03  C11  C  0  1  Y  N  N  -1.260  -12.652  -25.525  -2.295   0.479   0.086  C03  E3U  11  
E3U  C04  C12  C  0  1  Y  N  N  -1.222  -13.602  -22.841  -2.366  -2.299  -0.222  C04  E3U  12  
E3U  C05  C13  C  0  1  Y  N  N  -1.562  -13.993  -25.270  -3.507  -0.193   0.132  C05  E3U  13  
E3U  C06  C14  C  0  1  Y  N  N  -1.549  -14.482  -23.940  -3.540  -1.576  -0.020  C06  E3U  14  
E3U  C07  C15  C  0  1  N  N  N  -0.634  -10.413  -24.739   0.110   0.438  -0.069  C07  E3U  15  
E3U  C08  C16  C  0  1  N  N  R  -0.233  -10.049  -26.156   0.116   1.964  -0.190  C08  E3U  16  
E3U  O09  O1   O  0  1  N  N  N  -1.276  -12.136  -26.979  -2.253   1.827   0.200  O09  E3U  17  
E3U  O18  O2   O  0  1  N  N  N   0.786   -5.478  -22.721   5.359  -0.544   0.126  O18  E3U  18  
E3U  O19  O3   O  0  1  N  N  N   0.549   -7.255  -20.739   3.811  -2.717  -0.079  O19  E3U  19  
E3U  O20  O4   O  0  1  N  N  N   0.821   -9.596  -27.035   0.005   2.410  -1.543  O20  E3U  20  
E3U  O21  O5   O  0  1  N  N  N  -1.881  -14.857  -26.334  -4.662   0.500   0.326  O21  E3U  21  
E3U  O22  O6   O  0  1  N  N  N  -1.855  -15.833  -23.687  -4.730  -2.227   0.029  O22  E3U  22  
E3U  H1   H1   H  0  1  N  N  N  -2.229  -10.388  -27.045  -0.882   2.196   1.709  H1   E3U  23  
E3U  H2   H2   H  0  1  N  N  N  -0.870  -10.613  -28.197  -1.148   3.540   0.567  H2   E3U  24  
E3U  H3   H3   H  0  1  N  N  N   0.385   -6.140  -25.116   4.308   1.799   0.389  H3   E3U  25  
E3U  H5   H5   H  0  1  N  N  N  -0.131   -9.623  -21.704   1.270  -2.168  -0.134  H5   E3U  26  
E3U  H6   H6   H  0  1  N  N  N  -1.310   -8.243  -26.445   1.358   2.586   1.487  H6   E3U  27  
E3U  H7   H7   H  0  1  N  N  N   0.456   -8.134  -26.756   1.911   3.195  -0.108  H7   E3U  28  
E3U  H8   H8   H  0  1  N  N  N  -0.672  -11.582  -22.270  -0.254  -2.223  -0.427  H8   E3U  29  
E3U  H9   H9   H  0  1  N  N  N  -1.213  -13.982  -21.830  -2.409  -3.372  -0.344  H9   E3U  30  
E3U  H11  H11  H  0  1  N  N  N   0.782   -6.337  -20.660   4.777  -2.738  -0.041  H11  E3U  31  
E3U  H12  H12  H  0  1  N  N  N   1.475   -9.127  -26.530  -0.017   3.372  -1.639  H12  E3U  32  
E3U  H13  H13  H  0  1  N  N  N  -2.059  -15.726  -25.994  -5.084   0.798  -0.492  H13  E3U  33  
E3U  H14  H14  H  0  1  N  N  N  -2.046  -16.274  -24.507  -4.985  -2.513   0.916  H14  E3U  34  
#   #
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
E3U  C12  C11  SING  N  N   1  
E3U  C12  C16  DOUB  N  N   2  
E3U  C12  C13  SING  N  N   3  
E3U  C11  C14  SING  N  N   4  
E3U  C11  C07  DOUB  N  N   5  
E3U  C10  C08  SING  N  N   6  
E3U  C10  O09  SING  N  N   7  
E3U  C16  C17  SING  N  N   8  
E3U  C15  C17  SING  N  N   9  
E3U  C15  C14  DOUB  N  N  10  
E3U  C15  O19  SING  N  N  11  
E3U  C17  O18  DOUB  N  N  12  
E3U  C13  C08  SING  N  N  13  
E3U  C01  C02  SING  Y  N  14  
E3U  C01  C03  DOUB  Y  N  15  
E3U  C01  C07  SING  N  N  16  
E3U  C02  C04  DOUB  Y  N  17  
E3U  C03  C05  SING  Y  N  18  
E3U  C03  O09  SING  N  N  19  
E3U  C04  C06  SING  Y  N  20  
E3U  C05  C06  DOUB  Y  N  21  
E3U  C05  O21  SING  N  N  22  
E3U  C06  O22  SING  N  N  23  
E3U  C07  C08  SING  N  N  24  
E3U  C08  O20  SING  N  N  25  
E3U  C10  H1   SING  N  N  26  
E3U  C10  H2   SING  N  N  27  
E3U  C16  H3   SING  N  N  28  
E3U  C14  H5   SING  N  N  29  
E3U  C13  H6   SING  N  N  30  
E3U  C13  H7   SING  N  N  31  
E3U  C02  H8   SING  N  N  32  
E3U  C04  H9   SING  N  N  33  
E3U  O19  H11  SING  N  N  34  
E3U  O20  H12  SING  N  N  35  
E3U  O21  H13  SING  N  N  36  
E3U  O22  H14  SING  N  N  37  
#   #
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
E3U  InChI             InChI                 1.03   "InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m0/s1"  
E3U  InChIKey          InChI                 1.03   HLUCICHZHWJHLL-INIZCTEOSA-N  
E3U  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc2c(OC[C@@]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O"  
E3U  SMILES            CACTVS                3.385  "Oc1ccc2c(OC[C]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O"  
E3U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(c2c1C3=C4C=C(C(=O)C=C4C[C@@]3(CO2)O)O)O)O"  
E3U  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(c2c1C3=C4C=C(C(=O)C=C4CC3(CO2)O)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          E3U
_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       "(6~{a}~{R})-3,4,6~{a},10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-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
E3U  "Create component"  2019-10-04  PDBJ  
E3U  "Initial release"   2020-02-26  RCSB  
##
