data_2HI
#

_chem_comp.id                                   2HI
_chem_comp.name                                 "(2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4H-CHROMEN-4-ONE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H12 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2,7,4'-TRIHYDROXYISOFLAVANONE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-04-26
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       272.253
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    2HI
_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       1ZG3
_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
2HI  C1   C1   C  0  1  Y  N  N  100.579  78.741  34.136   3.307   0.893  -1.314  C1   2HI   1  
2HI  C2   C2   C  0  1  Y  N  N  101.875  78.407  33.706   2.333  -0.008  -1.634  C2   2HI   2  
2HI  C3   C3   C  0  1  Y  N  N  102.290  77.056  33.733   1.414  -0.415  -0.662  C3   2HI   3  
2HI  C4   C4   C  0  1  Y  N  N  101.415  76.012  34.214   1.468   0.109   0.639  C4   2HI   4  
2HI  C5   C5   C  0  1  Y  N  N  100.122  76.388  34.643   2.473   1.019   0.948  C5   2HI   5  
2HI  C6   C6   C  0  1  Y  N  N   99.691  77.747  34.602   3.384   1.406  -0.021  C6   2HI   6  
2HI  O1   O1   O  0  1  N  N  N  101.816  74.672  34.264   0.585  -0.230   1.601  O1   2HI   7  
2HI  C7   C7   C  0  1  N  N  N  103.658  76.715  33.241   0.385  -1.417  -0.994  C7   2HI   8  
2HI  O2   O2   O  0  1  N  N  N  104.442  77.568  32.836   0.361  -1.996  -2.060  O2   2HI   9  
2HI  C8   C8   C  0  1  N  N  S  104.012  75.220  33.204  -0.643  -1.672   0.096  C8   2HI  10  
2HI  C9   C9   C  0  1  N  N  S  103.251  74.433  34.280   0.114  -1.557   1.428  C9   2HI  11  
2HI  O3   O3   O  0  1  N  N  N  103.617  74.818  35.601   1.224  -2.458   1.422  O3   2HI  12  
2HI  C10  C10  C  0  1  Y  N  N  103.660  74.796  31.756  -1.739  -0.639   0.028  C10  2HI  13  
2HI  C11  C11  C  0  1  Y  N  N  102.325  74.402  31.363  -3.047  -1.033  -0.182  C11  2HI  14  
2HI  C12  C12  C  0  1  Y  N  N  102.025  74.051  30.023  -4.053  -0.088  -0.245  C12  2HI  15  
2HI  C13  C13  C  0  1  Y  N  N  103.030  74.078  29.031  -3.749   1.258  -0.097  C13  2HI  16  
2HI  C14  C14  C  0  1  Y  N  N  104.352  74.462  29.406  -2.435   1.650   0.115  C14  2HI  17  
2HI  C15  C15  C  0  1  Y  N  N  104.664  74.818  30.751  -1.434   0.701   0.183  C15  2HI  18  
2HI  O4   O4   O  0  1  N  N  N  102.742  73.748  27.751  -4.736   2.189  -0.158  O4   2HI  19  
2HI  O5   O5   O  0  1  N  N  N   98.455  78.089  35.003   4.361   2.294   0.292  O5   2HI  20  
2HI  H1   H1   H  0  1  N  N  N  100.258  79.772  34.110   4.019   1.208  -2.063  H1   2HI  21  
2HI  H2   H2   H  0  1  N  N  N  102.548  79.176  33.358   2.272  -0.405  -2.637  H2   2HI  22  
2HI  H5   H5   H  0  1  N  N  N   99.446  75.630  35.010   2.543   1.426   1.946  H5   2HI  23  
2HI  H8   H8   H  0  1  N  N  N  105.067  75.014  33.436  -1.064  -2.672  -0.010  H8   2HI  24  
2HI  H9   H9   H  0  1  N  N  N  103.508  73.390  34.042  -0.556  -1.813   2.249  H9   2HI  25  
2HI  HO3  HO3  H  0  1  N  N  N  103.699  74.044  36.146   1.670  -2.357   2.274  HO3  2HI  26  
2HI  H11  H11  H  0  1  N  N  N  101.541  74.375  32.105  -3.283  -2.080  -0.298  H11  2HI  27  
2HI  H12  H12  H  0  1  N  N  N  101.019  73.760  29.758  -5.074  -0.396  -0.411  H12  2HI  28  
2HI  H14  H14  H  0  1  N  N  N  105.130  74.483  28.658  -2.196   2.697   0.231  H14  2HI  29  
2HI  H15  H15  H  0  1  N  N  N  105.672  75.107  31.008  -0.411   1.006   0.348  H15  2HI  30  
2HI  HO4  HO4  H  0  1  N  N  N  102.674  74.538  27.227  -5.065   2.308   0.744  HO4  2HI  31  
2HI  HO5  HO5  H  0  1  N  N  N   98.440  78.170  35.949   5.119   1.778   0.600  HO5  2HI  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
2HI  C1   C2   DOUB  Y  N   1  
2HI  C1   C6   SING  Y  N   2  
2HI  C1   H1   SING  N  N   3  
2HI  C2   C3   SING  Y  N   4  
2HI  C2   H2   SING  N  N   5  
2HI  C3   C4   DOUB  Y  N   6  
2HI  C3   C7   SING  N  N   7  
2HI  C4   C5   SING  Y  N   8  
2HI  C4   O1   SING  N  N   9  
2HI  C5   C6   DOUB  Y  N  10  
2HI  C5   H5   SING  N  N  11  
2HI  C6   O5   SING  N  N  12  
2HI  O1   C9   SING  N  N  13  
2HI  C7   O2   DOUB  N  N  14  
2HI  C7   C8   SING  N  N  15  
2HI  C8   C9   SING  N  N  16  
2HI  C8   C10  SING  N  N  17  
2HI  C8   H8   SING  N  N  18  
2HI  C9   O3   SING  N  N  19  
2HI  C9   H9   SING  N  N  20  
2HI  O3   HO3  SING  N  N  21  
2HI  C10  C11  SING  Y  N  22  
2HI  C10  C15  DOUB  Y  N  23  
2HI  C11  C12  DOUB  Y  N  24  
2HI  C11  H11  SING  N  N  25  
2HI  C12  C13  SING  Y  N  26  
2HI  C12  H12  SING  N  N  27  
2HI  C13  C14  DOUB  Y  N  28  
2HI  C13  O4   SING  N  N  29  
2HI  C14  C15  SING  Y  N  30  
2HI  C14  H14  SING  N  N  31  
2HI  C15  H15  SING  N  N  32  
2HI  O4   HO4  SING  N  N  33  
2HI  O5   HO5  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
2HI  SMILES            ACDLabs               10.04  "O=C1c3c(OC(O)C1c2ccc(O)cc2)cc(O)cc3"  
2HI  SMILES_CANONICAL  CACTVS                3.341  "O[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1c3ccc(O)cc3"  
2HI  SMILES            CACTVS                3.341  "O[CH]1Oc2cc(O)ccc2C(=O)[CH]1c3ccc(O)cc3"  
2HI  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1[C@@H]2[C@H](Oc3cc(ccc3C2=O)O)O)O"  
2HI  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(ccc1C2C(Oc3cc(ccc3C2=O)O)O)O"  
2HI  InChI             InChI                 1.03   "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m0/s1"  
2HI  InChIKey          InChI                 1.03   YACUBWOKTPOMNW-ZFWWWQNUSA-N  
#   #
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
2HI  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2S,3R)-2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one"  
2HI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S,3R)-2,7-dihydroxy-3-(4-hydroxyphenyl)chroman-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
2HI  "Create component"   2005-04-26  RCSB  
2HI  "Modify descriptor"  2011-06-04  RCSB  
2HI  "Modify synonyms"    2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     2HI
_pdbx_chem_comp_synonyms.name        "2,7,4'-TRIHYDROXYISOFLAVANONE"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
