data_MRI
#

_chem_comp.id                                   MRI
_chem_comp.name                                 "2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H10 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Morin
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-06-17
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       302.236
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MRI
_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       5AUY
_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
MRI  OAB  O1   O  0  1  N  N  N  -21.305  1.702  -11.058  -0.957   2.515   0.249  OAB  MRI   1  
MRI  CAM  C1   C  0  1  N  N  N  -22.274  2.562  -10.620  -0.096   1.470   0.106  CAM  MRI   2  
MRI  CAN  C2   C  0  1  N  N  N  -23.397  2.763  -11.416   1.303   1.685   0.167  CAN  MRI   3  
MRI  OAD  O2   O  0  1  N  N  N  -23.536  2.177  -12.494   1.767   2.800   0.346  OAD  MRI   4  
MRI  CAI  C3   C  0  1  Y  N  N  -24.377  3.637  -10.946   2.177   0.511   0.005  CAI  MRI   5  
MRI  CAO  C4   C  0  1  Y  N  N  -25.542  3.874  -11.673   3.572   0.632   0.052  CAO  MRI   6  
MRI  OAC  O3   O  0  1  N  N  N  -25.671  3.219  -12.856   4.147   1.846   0.249  OAC  MRI   7  
MRI  CAS  C5   C  0  1  Y  N  N  -26.532  4.736  -11.222   4.358  -0.494  -0.103  CAS  MRI   8  
MRI  CAR  C6   C  0  1  Y  N  N  -26.356  5.379  -10.009   3.767  -1.737  -0.305  CAR  MRI   9  
MRI  OAF  O4   O  0  1  N  N  N  -27.314  6.227   -9.551   4.549  -2.836  -0.456  OAF  MRI  10  
MRI  CAP  C7   C  0  1  Y  N  N  -25.201  5.159   -9.267   2.388  -1.864  -0.352  CAP  MRI  11  
MRI  CAJ  C8   C  0  1  Y  N  N  -24.216  4.293   -9.734   1.582  -0.746  -0.198  CAJ  MRI  12  
MRI  OAA  O5   O  0  1  N  N  N  -23.084  4.074   -8.996   0.237  -0.854  -0.241  OAA  MRI  13  
MRI  CAK  C9   C  0  1  N  N  N  -22.098  3.206   -9.395  -0.573   0.208  -0.090  CAK  MRI  14  
MRI  CAL  C10  C  0  1  Y  N  N  -21.008  3.112   -8.506  -2.030   0.001  -0.144  CAL  MRI  15  
MRI  CAT  C11  C  0  1  Y  N  N  -20.823  4.194   -7.646  -2.805   0.700  -1.074  CAT  MRI  16  
MRI  CAV  C12  C  0  1  Y  N  N  -19.782  4.202   -6.720  -4.166   0.503  -1.122  CAV  MRI  17  
MRI  CAW  C13  C  0  1  Y  N  N  -18.900  3.136   -6.629  -4.776  -0.390  -0.247  CAW  MRI  18  
MRI  OAG  O6   O  0  1  N  N  N  -17.883  3.169   -5.714  -6.120  -0.578  -0.301  OAG  MRI  19  
MRI  CAU  C14  C  0  1  Y  N  N  -19.066  2.042   -7.468  -4.017  -1.089   0.680  CAU  MRI  20  
MRI  CAQ  C15  C  0  1  Y  N  N  -20.110  2.038   -8.392  -2.647  -0.904   0.734  CAQ  MRI  21  
MRI  OAE  O7   O  0  1  N  N  N  -20.272  0.974   -9.220  -1.902  -1.591   1.637  OAE  MRI  22  
MRI  H1   H1   H  0  1  N  N  N  -21.559  1.339  -11.898  -0.522   3.368   0.383  H1   MRI  23  
MRI  H2   H2   H  0  1  N  N  N  -24.906  2.675  -13.002   4.331   2.330  -0.567  H2   MRI  24  
MRI  H3   H3   H  0  1  N  N  N  -27.424  4.902  -11.807   5.434  -0.408  -0.068  H3   MRI  25  
MRI  H4   H4   H  0  1  N  N  N  -27.046  6.585   -8.713   4.758  -3.288   0.373  H4   MRI  26  
MRI  H5   H5   H  0  1  N  N  N  -25.067  5.664   -8.322   1.941  -2.834  -0.509  H5   MRI  27  
MRI  H6   H6   H  0  1  N  N  N  -21.496  5.037   -7.698  -2.335   1.395  -1.755  H6   MRI  28  
MRI  H7   H7   H  0  1  N  N  N  -19.660  5.051   -6.064  -4.764   1.045  -1.841  H7   MRI  29  
MRI  H8   H8   H  0  1  N  N  N  -17.919  3.985   -5.229  -6.394  -1.284  -0.902  H8   MRI  30  
MRI  H9   H9   H  0  1  N  N  N  -18.392  1.201   -7.405  -4.495  -1.782   1.356  H9   MRI  31  
MRI  H10  H10  H  0  1  N  N  N  -19.602  0.325   -9.037  -1.864  -1.179   2.511  H10  MRI  32  
#   #
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
MRI  OAC  CAO  SING  N  N   1  
MRI  OAD  CAN  DOUB  N  N   2  
MRI  CAO  CAS  DOUB  Y  N   3  
MRI  CAO  CAI  SING  Y  N   4  
MRI  CAN  CAI  SING  N  N   5  
MRI  CAN  CAM  SING  N  N   6  
MRI  CAS  CAR  SING  Y  N   7  
MRI  OAB  CAM  SING  N  N   8  
MRI  CAI  CAJ  DOUB  Y  N   9  
MRI  CAM  CAK  DOUB  N  N  10  
MRI  CAR  OAF  SING  N  N  11  
MRI  CAR  CAP  DOUB  Y  N  12  
MRI  CAJ  CAP  SING  Y  N  13  
MRI  CAJ  OAA  SING  N  N  14  
MRI  CAK  OAA  SING  N  N  15  
MRI  CAK  CAL  SING  N  N  16  
MRI  OAE  CAQ  SING  N  N  17  
MRI  CAL  CAQ  DOUB  Y  N  18  
MRI  CAL  CAT  SING  Y  N  19  
MRI  CAQ  CAU  SING  Y  N  20  
MRI  CAT  CAV  DOUB  Y  N  21  
MRI  CAU  CAW  DOUB  Y  N  22  
MRI  CAV  CAW  SING  Y  N  23  
MRI  CAW  OAG  SING  N  N  24  
MRI  OAB  H1   SING  N  N  25  
MRI  OAC  H2   SING  N  N  26  
MRI  CAS  H3   SING  N  N  27  
MRI  OAF  H4   SING  N  N  28  
MRI  CAP  H5   SING  N  N  29  
MRI  CAT  H6   SING  N  N  30  
MRI  CAV  H7   SING  N  N  31  
MRI  OAG  H8   SING  N  N  32  
MRI  CAU  H9   SING  N  N  33  
MRI  OAE  H10  SING  N  N  34  
#   #
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
MRI  InChI             InChI                 1.03   "InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H"  
MRI  InChIKey          InChI                 1.03   YXOLAZRVSSWPPT-UHFFFAOYSA-N  
MRI  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2"  
MRI  SMILES            CACTVS                3.385  "Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2"  
MRI  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "c1cc(c(cc1O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O"  
MRI  SMILES            "OpenEye OEToolkits"  1.9.2  "c1cc(c(cc1O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          MRI
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.9.2
_pdbx_chem_comp_identifier.identifier       "2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-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
MRI  "Create component"  2015-06-17  PDBJ  
MRI  "Initial release"   2015-10-07  RCSB  
MRI  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     MRI
_pdbx_chem_comp_synonyms.name        Morin
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
