data_28E # _chem_comp.id 28E _chem_comp.name "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Epicatechin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-09 _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 290.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28E _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 4MA6 _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 28E OAB OAB O 0 1 N N N 15.559 1.220 14.580 4.852 -2.544 0.339 OAB 28E 1 28E CAT CAT C 0 1 Y N N 14.274 0.773 14.490 4.033 -1.463 0.255 CAT 28E 2 28E CAK CAK C 0 1 Y N N 13.948 -0.172 13.548 4.572 -0.190 0.145 CAK 28E 3 28E CAY CAY C 0 1 Y N N 12.658 -0.645 13.448 3.733 0.910 0.061 CAY 28E 4 28E OAG OAG O 0 1 N N N 12.425 -1.563 12.500 4.262 2.157 -0.046 OAG 28E 5 28E CBD CBD C 0 1 Y N N 11.652 -0.211 14.281 2.353 0.742 0.087 CBD 28E 6 28E CAP CAP C 0 1 N N N 10.221 -0.722 14.145 1.474 1.964 0.004 CAP 28E 7 28E CAN CAN C 0 1 Y N N 13.284 1.241 15.331 2.658 -1.631 0.273 CAN 28E 8 28E CBC CBC C 0 1 Y N N 11.980 0.754 15.224 1.815 -0.528 0.192 CBC 28E 9 28E OAR OAR O 0 1 N N N 11.041 1.243 16.080 0.473 -0.737 0.209 OAR 28E 10 28E CBF CBF C 0 1 N N R 9.662 0.783 16.050 -0.373 0.377 0.498 CBF 28E 11 28E CBE CBE C 0 1 N N R 9.268 0.392 14.624 0.054 1.551 -0.392 CBE 28E 12 28E OAQ OAQ O 0 1 N N N 7.847 0.117 14.561 0.034 1.148 -1.763 OAQ 28E 13 28E CBA CBA C 0 1 Y N N 9.462 -0.282 17.084 -1.806 0.015 0.208 CBA 28E 14 28E CAO CAO C 0 1 Y N N 8.261 -0.267 17.796 -2.821 0.527 0.996 CAO 28E 15 28E CAV CAV C 0 1 Y N N 8.007 -1.182 18.799 -4.139 0.196 0.730 CAV 28E 16 28E OAD OAD O 0 1 N N N 6.816 -1.138 19.468 -5.138 0.700 1.504 OAD 28E 17 28E CAU CAU C 0 1 Y N N 8.961 -2.117 19.107 -4.440 -0.654 -0.330 CAU 28E 18 28E OAC OAC O 0 1 N N N 8.666 -2.990 20.085 -5.733 -0.982 -0.595 OAC 28E 19 28E CAI CAI C 0 1 Y N N 10.173 -2.179 18.399 -3.419 -1.164 -1.116 CAI 28E 20 28E CAJ CAJ C 0 1 Y N N 10.411 -1.240 17.394 -2.105 -0.825 -0.849 CAJ 28E 21 28E H1 H1 H 0 1 N N N 15.622 1.866 15.274 5.086 -2.927 -0.518 H1 28E 22 28E H2 H2 H 0 1 N N N 14.709 -0.547 12.880 5.643 -0.055 0.125 H2 28E 23 28E H3 H3 H 0 1 N N N 11.510 -1.816 12.522 4.407 2.445 -0.958 H3 28E 24 28E H4 H4 H 0 1 N N N 10.011 -0.966 13.093 1.450 2.460 0.974 H4 28E 25 28E H5 H5 H 0 1 N N N 10.085 -1.621 14.764 1.874 2.649 -0.744 H5 28E 26 28E H6 H6 H 0 1 N N N 13.520 1.987 16.075 2.239 -2.623 0.353 H6 28E 27 28E H7 H7 H 0 1 N N N 9.022 1.632 16.333 -0.269 0.654 1.547 H7 28E 28 28E H8 H8 H 0 1 N N N 9.467 1.269 13.990 -0.627 2.390 -0.245 H8 28E 29 28E H9 H9 H 0 1 N N N 7.364 0.870 14.880 0.310 1.840 -2.380 H9 28E 30 28E H10 H10 H 0 1 N N N 7.515 0.476 17.557 -2.585 1.186 1.819 H10 28E 31 28E H11 H11 H 0 1 N N N 6.794 -1.827 20.122 -5.493 1.542 1.189 H11 28E 32 28E H12 H12 H 0 1 N N N 7.809 -2.788 20.442 -6.173 -0.380 -1.211 H12 28E 33 28E H13 H13 H 0 1 N N N 10.906 -2.938 18.628 -3.650 -1.824 -1.939 H13 28E 34 28E H14 H14 H 0 1 N N N 11.345 -1.261 16.853 -1.311 -1.220 -1.464 H14 28E 35 # # 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 28E OAG CAY SING N N 1 28E CAY CAK DOUB Y N 2 28E CAY CBD SING Y N 3 28E CAK CAT SING Y N 4 28E CAP CBD SING N N 5 28E CAP CBE SING N N 6 28E CBD CBC DOUB Y N 7 28E CAT OAB SING N N 8 28E CAT CAN DOUB Y N 9 28E OAQ CBE SING N N 10 28E CBE CBF SING N N 11 28E CBC CAN SING Y N 12 28E CBC OAR SING N N 13 28E CBF OAR SING N N 14 28E CBF CBA SING N N 15 28E CBA CAJ DOUB Y N 16 28E CBA CAO SING Y N 17 28E CAJ CAI SING Y N 18 28E CAO CAV DOUB Y N 19 28E CAI CAU DOUB Y N 20 28E CAV CAU SING Y N 21 28E CAV OAD SING N N 22 28E CAU OAC SING N N 23 28E OAB H1 SING N N 24 28E CAK H2 SING N N 25 28E OAG H3 SING N N 26 28E CAP H4 SING N N 27 28E CAP H5 SING N N 28 28E CAN H6 SING N N 29 28E CBF H7 SING N N 30 28E CBE H8 SING N N 31 28E OAQ H9 SING N N 32 28E CAO H10 SING N N 33 28E OAD H11 SING N N 34 28E OAC H12 SING N N 35 28E CAI H13 SING N N 36 28E CAJ H14 SING N N 37 # # 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 28E SMILES ACDLabs 12.01 "Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O" 28E InChI InChI 1.03 "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1" 28E InChIKey InChI 1.03 PFTAWBLQPZVEMU-UKRRQHHQSA-N 28E SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3" 28E SMILES CACTVS 3.385 "O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3" 28E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O" 28E SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)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 28E "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" 28E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 28E "Create component" 2013-09-09 RCSB 28E "Initial release" 2013-11-27 RCSB 28E "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 28E _pdbx_chem_comp_synonyms.name Epicatechin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##