data_KXN # _chem_comp.id KXN _chem_comp.name "(2R,3S)-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 KXN _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 3DU9 _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 KXN O94 O94 O 0 1 N N N -2.435 8.365 15.385 -5.675 1.159 0.608 O94 KXN 1 KXN C94 C94 C 0 1 Y N N -2.277 7.129 14.857 -4.385 0.802 0.368 C94 KXN 2 KXN C93 C93 C 0 1 Y N N -1.408 6.165 15.576 -4.090 -0.121 -0.631 C93 KXN 3 KXN O93 O93 O 0 1 N N N -0.810 6.505 16.744 -5.092 -0.669 -1.370 O93 KXN 4 KXN C92 C92 C 0 1 Y N N -1.225 4.895 15.050 -2.774 -0.481 -0.871 C92 KXN 5 KXN C95 C95 C 0 1 Y N N -2.873 6.741 13.663 -3.360 1.362 1.114 C95 KXN 6 KXN C96 C96 C 0 1 Y N N -2.644 5.446 13.188 -2.049 0.998 0.869 C96 KXN 7 KXN C91 C91 C 0 1 Y N N -1.837 4.524 13.860 -1.757 0.076 -0.119 C91 KXN 8 KXN C2 C2 C 0 1 N N R -1.617 3.160 13.298 -0.326 -0.317 -0.382 C2 KXN 9 KXN O1 O1 O 0 1 N N N -0.307 3.118 12.708 0.530 0.805 -0.157 O1 KXN 10 KXN C3 C3 C 0 1 N N S -1.705 1.989 14.290 0.086 -1.439 0.579 C3 KXN 11 KXN O3 O3 O 0 1 N N N -2.945 1.976 15.016 -0.817 -2.539 0.451 O3 KXN 12 KXN C4 C4 C 0 1 N N N -1.548 0.633 13.596 1.503 -1.890 0.211 C4 KXN 13 KXN C10 C10 C 0 1 Y N N -0.566 0.680 12.437 2.395 -0.684 0.056 C10 KXN 14 KXN C9 C9 C 0 1 Y N N 0.046 1.981 12.032 1.870 0.584 -0.121 C9 KXN 15 KXN C8 C8 C 0 1 Y N N 0.937 2.019 10.971 2.724 1.671 -0.266 C8 KXN 16 KXN C5 C5 C 0 1 Y N N -0.173 -0.540 11.665 3.773 -0.864 0.092 C5 KXN 17 KXN O51 O51 O 0 1 N N N -0.662 -1.779 11.970 4.288 -2.110 0.268 O51 KXN 18 KXN C6 C6 C 0 1 Y N N 0.733 -0.392 10.614 4.623 0.220 -0.051 C6 KXN 19 KXN C7 C7 C 0 1 Y N N 1.272 0.856 10.277 4.097 1.490 -0.231 C7 KXN 20 KXN O71 O71 O 0 1 N N N 2.135 0.947 9.230 4.928 2.556 -0.373 O71 KXN 21 KXN HO94 HO94 H 0 0 N N N -2.472 8.303 16.332 -6.121 0.605 1.263 HO94 KXN 22 KXN HO93 HO93 H 0 0 N N N 0.127 6.585 16.609 -5.309 -0.170 -2.169 HO93 KXN 23 KXN H92 H92 H 0 1 N N N -0.599 4.186 15.572 -2.543 -1.198 -1.645 H92 KXN 24 KXN H95 H95 H 0 1 N N N -3.501 7.426 13.113 -3.585 2.082 1.886 H95 KXN 25 KXN H96 H96 H 0 1 N N N -3.111 5.145 12.262 -1.250 1.435 1.451 H96 KXN 26 KXN H2 H2 H 0 1 N N N -2.442 3.016 12.584 -0.222 -0.658 -1.412 H2 KXN 27 KXN H3 H3 H 0 1 N N N -0.873 2.146 14.992 0.072 -1.069 1.604 H3 KXN 28 KXN HO3 HO3 H 0 1 N N N -2.766 1.973 15.949 -0.614 -3.285 1.032 HO3 KXN 29 KXN H4 H4 H 0 1 N N N -1.180 -0.095 14.334 1.895 -2.532 1.000 H4 KXN 30 KXN H4A H4A H 0 1 N N N -2.530 0.348 13.191 1.475 -2.443 -0.728 H4A KXN 31 KXN H8 H8 H 0 1 N N N 1.377 2.961 10.678 2.316 2.661 -0.407 H8 KXN 32 KXN HO51 HO51 H 0 0 N N N -0.775 -2.281 11.171 4.444 -2.591 -0.556 HO51 KXN 33 KXN H6 H6 H 0 1 N N N 1.026 -1.262 10.046 5.693 0.076 -0.021 H6 KXN 34 KXN HO71 HO71 H 0 0 N N N 1.645 0.968 8.416 5.162 2.987 0.460 HO71 KXN 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 KXN C94 O94 SING N N 1 KXN O94 HO94 SING N N 2 KXN C95 C94 DOUB Y N 3 KXN C94 C93 SING Y N 4 KXN C92 C93 DOUB Y N 5 KXN C93 O93 SING N N 6 KXN O93 HO93 SING N N 7 KXN C91 C92 SING Y N 8 KXN C92 H92 SING N N 9 KXN C96 C95 SING Y N 10 KXN C95 H95 SING N N 11 KXN C96 C91 DOUB Y N 12 KXN C96 H96 SING N N 13 KXN C2 C91 SING N N 14 KXN O1 C2 SING N N 15 KXN C2 C3 SING N N 16 KXN C2 H2 SING N N 17 KXN C9 O1 SING N N 18 KXN C4 C3 SING N N 19 KXN C3 O3 SING N N 20 KXN C3 H3 SING N N 21 KXN O3 HO3 SING N N 22 KXN C10 C4 SING N N 23 KXN C4 H4 SING N N 24 KXN C4 H4A SING N N 25 KXN C5 C10 DOUB Y N 26 KXN C9 C10 SING Y N 27 KXN C8 C9 DOUB Y N 28 KXN C7 C8 SING Y N 29 KXN C8 H8 SING N N 30 KXN C6 C5 SING Y N 31 KXN C5 O51 SING N N 32 KXN O51 HO51 SING N N 33 KXN C7 C6 DOUB Y N 34 KXN C6 H6 SING N N 35 KXN O71 C7 SING N N 36 KXN O71 HO71 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 KXN SMILES ACDLabs 10.04 "Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O" KXN SMILES_CANONICAL CACTVS 3.341 "O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3" KXN SMILES CACTVS 3.341 "O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3" KXN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O" KXN SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O" KXN 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+/m0/s1" KXN InChIKey InChI 1.03 PFTAWBLQPZVEMU-DZGCQCFKSA-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 KXN "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" KXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-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 KXN "Create component" 2008-07-25 RCSB KXN "Modify aromatic_flag" 2011-06-04 RCSB KXN "Modify descriptor" 2011-06-04 RCSB #