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 ? ##