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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b FLWABCQDXUKNQY-UHFFFAOYAJ                                                                                                          
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-]                                                                    
# 
_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 
# 
