data_MR2
#

_chem_comp.id                                   MR2
_chem_comp.name                                 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H15 N O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        MR20
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       413.379
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MR2
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1TSM
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
MR2  C1   C1   C   0  1  N  N  N  19.140  52.365  -54.511  -0.136   1.377   2.311  C1   MR2   1  
MR2  C2   C2   C   0  1  Y  N  N  19.249  51.307  -53.675  -1.493   1.095   1.803  C2   MR2   2  
MR2  C3   C3   C   0  1  Y  N  N  19.182  49.976  -54.222  -2.637   1.633   2.355  C3   MR2   3  
MR2  C4   C4   C   0  1  Y  N  N  19.152  48.877  -53.346  -3.882   1.310   1.823  C4   MR2   4  
MR2  C5   C5   C   0  1  Y  N  N  19.209  49.077  -51.951  -4.019   0.463   0.763  C5   MR2   5  
MR2  C6   C6   C   0  1  Y  N  N  19.307  50.436  -51.429  -2.894  -0.121   0.159  C6   MR2   6  
MR2  C7   C7   C   0  1  Y  N  N  19.263  50.641  -49.995  -2.998  -1.017  -0.919  C7   MR2   7  
MR2  C8   C8   C   0  1  Y  N  N  19.198  52.012  -49.488  -1.865  -1.545  -1.462  C8   MR2   8  
MR2  C9   C9   C   0  1  Y  N  N  19.213  53.078  -50.344  -0.601  -1.211  -0.978  C9   MR2   9  
MR2  C10  C10  C   0  1  Y  N  N  19.295  52.830  -51.818  -0.460  -0.343   0.062  C10  MR2  10  
MR2  C11  C11  C   0  1  Y  N  N  19.315  51.510  -52.307  -1.609   0.196   0.654  C11  MR2  11  
MR2  C12  C12  C   0  1  N  N  N  19.162  53.925  -52.717   0.903   0.051   0.567  C12  MR2  12  
MR2  C13  C13  C   0  1  Y  N  N  17.946  54.620  -52.475   1.435   1.187  -0.269  C13  MR2  13  
MR2  C14  C14  C   0  1  Y  N  N  16.790  53.921  -51.975   2.306   2.105   0.289  C14  MR2  14  
MR2  C15  C15  C   0  1  Y  N  N  15.638  54.610  -51.626   2.796   3.146  -0.475  C15  MR2  15  
MR2  C16  C16  C   0  1  Y  N  N  15.579  55.986  -51.894   2.413   3.271  -1.803  C16  MR2  16  
MR2  C17  C17  C   0  1  Y  N  N  16.699  56.687  -52.359   1.534   2.352  -2.358  C17  MR2  17  
MR2  C18  C18  C   0  1  Y  N  N  17.861  56.024  -52.688   1.052   1.309  -1.592  C18  MR2  18  
MR2  C19  C19  C   0  1  Y  N  N  20.299  54.855  -52.716   1.833  -1.129   0.456  C19  MR2  19  
MR2  C20  C20  C   0  1  Y  N  N  20.902  55.220  -53.952   2.453  -1.409  -0.748  C20  MR2  20  
MR2  C21  C21  C   0  1  Y  N  N  21.971  56.114  -54.019   3.306  -2.490  -0.852  C21  MR2  21  
MR2  C22  C22  C   0  1  Y  N  N  22.435  56.720  -52.844   3.541  -3.295   0.252  C22  MR2  22  
MR2  C23  C23  C   0  1  Y  N  N  21.788  56.472  -51.625   2.919  -3.012   1.459  C23  MR2  23  
MR2  C24  C24  C   0  1  Y  N  N  20.765  55.533  -51.529   2.070  -1.927   1.560  C24  MR2  24  
MR2  N1   N1   N   1  1  N  N  N  19.280  49.416  -48.960  -4.326  -1.384  -1.460  N1   MR2  25  
MR2  O1   O1   O   0  1  N  N  N  19.084  53.512  -54.116   0.823   0.473   1.958  O1   MR2  26  
MR2  O2   O2   O   0  1  N  N  N  19.124  52.117  -55.707   0.111   2.349   2.997  O2   MR2  27  
MR2  O3   O3   O   0  1  N  N  N  14.310  56.603  -51.867   2.894   4.295  -2.556  O3   MR2  28  
MR2  O4   O4   O   0  1  N  N  N  23.601  57.534  -52.886   4.381  -4.359   0.152  O4   MR2  29  
MR2  O5   O5   O  -1  1  N  N  N  18.819  49.615  -47.825  -4.537  -2.523  -1.837  O5   MR2  30  
MR2  O6   O6   O   0  1  N  N  N  19.741  48.429  -49.373  -5.208  -0.547  -1.528  O6   MR2  31  
MR2  H3   H3   H   0  1  N  N  N  19.153  49.798  -55.310  -2.567   2.305   3.198  H3   MR2  32  
MR2  H4   H4   H   0  1  N  N  N  19.083  47.854  -53.754  -4.768   1.743   2.263  H4   MR2  33  
MR2  H5   H5   H   0  1  N  N  N  19.177  48.196  -51.287  -5.005   0.238   0.384  H5   MR2  34  
MR2  H8   H8   H   0  1  N  N  N  19.134  52.252  -48.413  -1.948  -2.237  -2.287  H8   MR2  35  
MR2  H9   H9   H   0  1  N  N  N  19.162  54.075  -49.875   0.277  -1.646  -1.434  H9   MR2  36  
MR2  H14  H14  H   0  1  N  N  N  16.786  52.824  -51.855   2.604   2.007   1.322  H14  MR2  37  
MR2  H15  H15  H   0  1  N  N  N  14.795  54.080  -51.150   3.477   3.862  -0.040  H15  MR2  38  
MR2  H17  H17  H   0  1  N  N  N  16.665  57.784  -52.468   1.235   2.447  -3.391  H17  MR2  39  
MR2  H18  H18  H   0  1  N  N  N  18.700  56.601  -53.110   0.373   0.590  -2.025  H18  MR2  40  
MR2  H20  H20  H   0  1  N  N  N  20.525  54.792  -54.896   2.269  -0.781  -1.608  H20  MR2  41  
MR2  H21  H21  H   0  1  N  N  N  22.443  56.339  -54.989   3.789  -2.708  -1.793  H21  MR2  42  
MR2  H23  H23  H   0  1  N  N  N  22.090  57.027  -50.721   3.101  -3.638   2.321  H23  MR2  43  
MR2  H24  H24  H   0  1  N  N  N  20.333  55.330  -50.534   1.586  -1.706   2.499  H24  MR2  44  
MR2  HO3  HO3  H   0  1  N  N  N  14.270  57.534  -52.048   3.710   3.979  -2.968  HO3  MR2  45  
MR2  HO4  HO4  H   0  1  N  N  N  23.915  57.944  -52.089   5.266  -4.039   0.373  HO4  MR2  46  
#   #
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
MR2  C1   C2   SING  N  N   1  
MR2  C1   O1   SING  N  N   2  
MR2  C1   O2   DOUB  N  N   3  
MR2  C2   C3   DOUB  Y  N   4  
MR2  C2   C11  SING  Y  N   5  
MR2  C3   C4   SING  Y  N   6  
MR2  C3   H3   SING  N  N   7  
MR2  C4   C5   DOUB  Y  N   8  
MR2  C4   H4   SING  N  N   9  
MR2  C5   C6   SING  Y  N  10  
MR2  C5   H5   SING  N  N  11  
MR2  C6   C7   DOUB  Y  N  12  
MR2  C6   C11  SING  Y  N  13  
MR2  C7   C8   SING  Y  N  14  
MR2  C7   N1   SING  N  N  15  
MR2  C8   C9   DOUB  Y  N  16  
MR2  C8   H8   SING  N  N  17  
MR2  C9   C10  SING  Y  N  18  
MR2  C9   H9   SING  N  N  19  
MR2  C10  C11  DOUB  Y  N  20  
MR2  C10  C12  SING  N  N  21  
MR2  C12  C13  SING  N  N  22  
MR2  C12  C19  SING  N  N  23  
MR2  C12  O1   SING  N  N  24  
MR2  C13  C14  DOUB  Y  N  25  
MR2  C13  C18  SING  Y  N  26  
MR2  C14  C15  SING  Y  N  27  
MR2  C14  H14  SING  N  N  28  
MR2  C15  C16  DOUB  Y  N  29  
MR2  C15  H15  SING  N  N  30  
MR2  C16  C17  SING  Y  N  31  
MR2  C16  O3   SING  N  N  32  
MR2  C17  C18  DOUB  Y  N  33  
MR2  C17  H17  SING  N  N  34  
MR2  C18  H18  SING  N  N  35  
MR2  C19  C20  DOUB  Y  N  36  
MR2  C19  C24  SING  Y  N  37  
MR2  C20  C21  SING  Y  N  38  
MR2  C20  H20  SING  N  N  39  
MR2  C21  C22  DOUB  Y  N  40  
MR2  C21  H21  SING  N  N  41  
MR2  C22  C23  SING  Y  N  42  
MR2  C22  O4   SING  N  N  43  
MR2  C23  C24  DOUB  Y  N  44  
MR2  C23  H23  SING  N  N  45  
MR2  C24  H24  SING  N  N  46  
MR2  N1   O5   SING  N  N  47  
MR2  N1   O6   DOUB  N  N  48  
MR2  O3   HO3  SING  N  N  49  
MR2  O4   HO4  SING  N  N  50  
#   #
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
MR2  SMILES            ACDLabs               10.04  "[O-][N+](=O)c2c1cccc3c1c(cc2)C(OC3=O)(c4ccc(O)cc4)c5ccc(O)cc5"  
MR2  SMILES_CANONICAL  CACTVS                3.341  "Oc1ccc(cc1)C2(OC(=O)c3cccc4c3c2ccc4[N+]([O-])=O)c5ccc(O)cc5"  
MR2  SMILES            CACTVS                3.341  "Oc1ccc(cc1)C2(OC(=O)c3cccc4c3c2ccc4[N+]([O-])=O)c5ccc(O)cc5"  
MR2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4)O)c5ccc(cc5)O)[N+](=O)[O-]"  
MR2  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4)O)c5ccc(cc5)O)[N+](=O)[O-]"  
MR2  InChI             InChI                 1.03   "InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H"  
MR2  InChIKey          InChI                 1.03   FLWABCQDXUKNQY-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          MR2
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  10.04
_pdbx_chem_comp_identifier.identifier       "3,3-bis(4-hydroxyphenyl)-6-nitro-1H,3H-benzo[de]isochromen-1-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
MR2  "Create component"   1999-07-08  RCSB  
MR2  "Modify descriptor"  2011-06-04  RCSB  
MR2  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     MR2
_pdbx_chem_comp_synonyms.name        MR20
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
