data_TIY
#

_chem_comp.id                                   TIY
_chem_comp.name                                 "2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H8 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Purpurogallin
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-08-30
_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                       220.178
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TIY
_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       3TIY
_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
TIY  C13   C13   C  0  1  Y  N  N  -94.732   9.767  -48.720  -2.474   0.822   0.023  C13   TIY   1  
TIY  C15   C15   C  0  1  Y  N  N  -94.322   9.763  -50.063  -2.225  -0.553   0.029  C15   TIY   2  
TIY  O01   O01   O  0  1  N  N  N  -92.995   9.073  -51.771  -0.691  -2.371   0.029  O01   TIY   3  
TIY  C02   C02   C  0  1  Y  N  N  -93.257   8.950  -50.451  -0.927  -1.032   0.024  C02   TIY   4  
TIY  C03   C03   C  0  1  Y  N  N  -92.541   8.089  -49.543   0.145  -0.128   0.012  C03   TIY   5  
TIY  C04   C04   C  0  1  Y  N  N  -92.979   8.098  -48.171  -0.111   1.267   0.007  C04   TIY   6  
TIY  C05   C05   C  0  1  N  N  N  -92.445   7.358  -47.083   0.824   2.327  -0.004  C05   TIY   7  
TIY  C06   C06   C  0  1  N  N  N  -91.397   6.436  -47.028   2.182   2.262  -0.012  C06   TIY   8  
TIY  C07   C07   C  0  1  N  N  N  -90.576   6.013  -48.062   3.028   1.151  -0.012  C07   TIY   9  
TIY  C08   C08   C  0  1  N  N  N  -90.601   6.389  -49.407   2.726  -0.190  -0.004  C08   TIY  10  
TIY  C09   C09   C  0  1  N  N  N  -91.465   7.304  -50.065   1.444  -0.803   0.008  C09   TIY  11  
TIY  O10   O10   O  0  1  N  N  N  -91.203   7.400  -51.300   1.424  -2.024   0.015  O10   TIY  12  
TIY  O11   O11   O  0  1  N  N  N  -89.633   5.744  -50.127   3.787  -1.036  -0.008  O11   TIY  13  
TIY  C12   C12   C  0  1  Y  N  N  -94.068   8.946  -47.800  -1.433   1.727   0.006  C12   TIY  14  
TIY  O14   O14   O  0  1  N  N  N  -95.760  10.535  -48.298  -3.756   1.273   0.029  O14   TIY  15  
TIY  O16   O16   O  0  1  N  N  N  -94.923  10.532  -51.009  -3.266  -1.428   0.041  O16   TIY  16  
TIY  HO01  HO01  H  0  0  N  N  N  -92.269   8.507  -52.004  -0.629  -2.762  -0.853  HO01  TIY  17  
TIY  H06   H06   H  0  1  N  N  N  -91.202   5.998  -46.060   2.685   3.218  -0.020  H06   TIY  18  
TIY  H07   H07   H  0  1  N  N  N  -89.815   5.296  -47.791   4.083   1.381  -0.020  H07   TIY  19  
TIY  H4    H4    H  0  1  N  N  N  -89.677   6.019  -51.035   4.646  -0.591  -0.015  H4    TIY  20  
TIY  H12   H12   H  0  1  N  N  N  -94.392   8.954  -46.770  -1.637   2.788  -0.003  H12   TIY  21  
TIY  HO14  HO14  H  0  0  N  N  N  -96.106  11.032  -49.030  -4.134   1.395  -0.853  HO14  TIY  22  
TIY  HO16  HO16  H  0  0  N  N  N  -94.503  10.388  -51.849  -3.573  -1.686  -0.839  HO16  TIY  23  
TIY  H05   H05   H  0  1  N  N  N  -92.932   7.539  -46.136   0.403   3.321  -0.006  H05   TIY  24  
#   #
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
TIY  C13  O14   SING  N  N   1  
TIY  C13  C12   SING  Y  N   2  
TIY  C15  C13   DOUB  Y  N   3  
TIY  O01  C02   SING  N  N   4  
TIY  C02  C15   SING  Y  N   5  
TIY  C02  C03   DOUB  Y  N   6  
TIY  C03  C04   SING  Y  N   7  
TIY  C04  C12   DOUB  Y  N   8  
TIY  C04  C05   SING  N  N   9  
TIY  C05  C06   DOUB  N  N  10  
TIY  C07  C06   SING  N  N  11  
TIY  C08  C07   DOUB  N  N  12  
TIY  C09  C03   SING  N  N  13  
TIY  C09  C08   SING  N  N  14  
TIY  O10  C09   DOUB  N  N  15  
TIY  O11  C08   SING  N  N  16  
TIY  O16  C15   SING  N  N  17  
TIY  O01  HO01  SING  N  N  18  
TIY  C06  H06   SING  N  N  19  
TIY  C07  H07   SING  N  N  20  
TIY  O11  H4    SING  N  N  21  
TIY  C12  H12   SING  N  N  22  
TIY  O14  HO14  SING  N  N  23  
TIY  O16  HO16  SING  N  N  24  
TIY  C05  H05   SING  N  N  25  
#   #
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
TIY  SMILES            ACDLabs               12.01  "O=C2c1c(O)c(O)c(O)cc1C=CC=C2O"  
TIY  InChI             InChI                 1.03   "InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)"  
TIY  InChIKey          InChI                 1.03   WDGFFVCWBZVLCE-UHFFFAOYSA-N  
TIY  SMILES_CANONICAL  CACTVS                3.370  "OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O"  
TIY  SMILES            CACTVS                3.370  "OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O"  
TIY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1c2c(c(c(c1O)O)O)C(=O)C(=CC=C2)O"  
TIY  SMILES            "OpenEye OEToolkits"  1.7.6  "c1c2c(c(c(c1O)O)O)C(=O)C(=CC=C2)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
TIY  "SYSTEMATIC NAME"  ACDLabs               12.01  "2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one"  
TIY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "2,3,4,6-tetrakis(oxidanyl)benzo[7]annulen-5-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
TIY  "Create component"  2011-08-30  RCSB  
TIY  "Modify synonyms"   2013-07-17  RCSB  
TIY  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TIY
_pdbx_chem_comp_synonyms.name        Purpurogallin
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
