data_113 # _chem_comp.id 113 _chem_comp.name "7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-12-07 _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 322.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 113 _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 1HLK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 113 C1 C1 C 0 1 Y N N 3.724 12.267 -1.891 1.720 0.196 -3.258 C1 113 1 113 C2 C2 C 0 1 Y N N 4.147 12.957 -0.755 2.281 0.175 -1.997 C2 113 2 113 C3 C3 C 0 1 Y N N 3.270 13.127 0.315 1.474 0.043 -0.870 C3 113 3 113 C4 C4 C 0 1 Y N N 1.974 12.561 0.281 0.086 -0.069 -1.024 C4 113 4 113 C5 C5 C 0 1 Y N N 1.521 11.947 -0.927 -0.490 -0.050 -2.310 C5 113 5 113 C6 C6 C 0 1 Y N N 2.431 11.769 -1.993 0.336 0.084 -3.426 C6 113 6 113 O8 O8 O 0 1 Y N N 3.701 13.861 1.399 2.008 0.022 0.365 O8 113 7 113 C9 C9 C 0 1 Y N N 2.963 13.957 2.556 1.270 -0.100 1.481 C9 113 8 113 C10 C10 C 0 1 Y N N 1.697 13.487 2.654 -0.068 -0.213 1.441 C10 113 9 113 C11 C11 C 0 1 Y N N 1.161 12.652 1.521 -0.738 -0.207 0.186 C11 113 10 113 C12 C12 C 0 1 N N N 3.678 14.636 3.699 1.989 -0.108 2.812 C12 113 11 113 C13 C13 C 0 1 N N S 2.675 15.277 4.669 0.975 0.121 3.933 C13 113 12 113 O14 O14 O 0 1 N N N 1.622 14.361 4.953 -0.096 -0.811 3.779 O14 113 13 113 C15 C15 C 0 1 N N R 0.850 13.819 3.880 -0.892 -0.347 2.693 C15 113 14 113 O16 O16 O 0 1 N N N 2.134 11.120 -3.181 -0.201 0.105 -4.671 O16 113 15 113 O17 O17 O 0 1 N N N 4.557 12.047 -2.969 2.521 0.326 -4.348 O17 113 16 113 C18 C18 C 0 1 N N N 0.131 11.498 -1.132 -1.949 -0.169 -2.473 C18 113 17 113 O19 O19 O 0 1 N N N -0.028 10.172 -1.273 -2.719 0.936 -2.484 O19 113 18 113 O20 O20 O 0 1 N N N -0.266 14.648 3.577 -1.446 0.926 3.028 O20 113 19 113 C22 C22 C 0 1 N N N -1.508 14.442 4.207 -2.229 0.738 4.209 C22 113 20 113 C26 C26 C 0 1 N N N 3.311 15.702 5.996 1.649 -0.091 5.291 C26 113 21 113 O30 O30 O 0 1 N N N -0.797 12.270 -1.174 -2.459 -1.265 -2.599 O30 113 22 113 O31 O31 O 0 1 N N N 0.100 12.097 1.678 -1.951 -0.311 0.116 O31 113 23 113 H2 H2 H 0 1 N N N 5.170 13.366 -0.703 3.352 0.263 -1.883 H2 113 24 113 H121 1H12 H 0 0 N N N 4.429 15.376 3.334 2.735 0.686 2.827 H121 113 25 113 H122 2H12 H 0 0 N N N 4.371 13.938 4.225 2.479 -1.071 2.955 H122 113 26 113 H13 H13 H 0 1 N N N 2.290 16.192 4.162 0.587 1.138 3.873 H13 113 27 113 H15 H15 H 0 1 N N N 0.442 12.841 4.228 -1.702 -1.054 2.514 H15 113 28 113 H16 H16 H 0 1 N N N 1.250 10.780 -3.251 -0.231 -0.811 -4.979 H16 113 29 113 H17 H17 H 0 1 N N N 4.269 11.577 -3.743 2.766 -0.567 -4.623 H17 113 30 113 H19 H19 H 0 1 N N N -0.923 9.883 -1.405 -3.677 0.857 -2.592 H19 113 31 113 H221 1H22 H 0 0 N N N -1.347 14.466 5.310 -2.674 1.688 4.505 H221 113 32 113 H222 2H22 H 0 0 N N N -2.382 15.092 3.970 -3.018 0.013 4.010 H222 113 33 113 H223 3H22 H 0 0 N N N -1.809 13.381 4.044 -1.591 0.370 5.013 H223 113 34 113 H261 1H26 H 0 0 N N N 4.182 16.376 5.822 0.919 0.060 6.086 H261 113 35 113 H262 2H26 H 0 0 N N N 2.583 16.168 6.700 2.041 -1.106 5.346 H262 113 36 113 H263 3H26 H 0 0 N N N 3.837 14.845 6.477 2.465 0.621 5.406 H263 113 37 # 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 113 C1 C2 DOUB Y N 1 113 C1 C6 SING Y N 2 113 C1 O17 SING N N 3 113 C2 C3 SING Y N 4 113 C2 H2 SING N N 5 113 C3 C4 DOUB Y N 6 113 C3 O8 SING Y N 7 113 C4 C5 SING Y N 8 113 C4 C11 SING Y N 9 113 C5 C6 DOUB Y N 10 113 C5 C18 SING N N 11 113 C6 O16 SING N N 12 113 O8 C9 SING Y N 13 113 C9 C10 DOUB Y N 14 113 C9 C12 SING N N 15 113 C10 C11 SING Y N 16 113 C10 C15 SING N N 17 113 C11 O31 DOUB N N 18 113 C12 C13 SING N N 19 113 C12 H121 SING N N 20 113 C12 H122 SING N N 21 113 C13 O14 SING N N 22 113 C13 C26 SING N N 23 113 C13 H13 SING N N 24 113 O14 C15 SING N N 25 113 C15 O20 SING N N 26 113 C15 H15 SING N N 27 113 O16 H16 SING N N 28 113 O17 H17 SING N N 29 113 C18 O19 SING N N 30 113 C18 O30 DOUB N N 31 113 O19 H19 SING N N 32 113 O20 C22 SING N N 33 113 C22 H221 SING N N 34 113 C22 H222 SING N N 35 113 C22 H223 SING N N 36 113 C26 H261 SING N N 37 113 C26 H262 SING N N 38 113 C26 H263 SING N N 39 # 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 113 SMILES ACDLabs 10.04 "O=C(O)c2c1C(=O)C3=C(Oc1cc(O)c2O)CC(OC3OC)C" 113 SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1O[C@@H](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O" 113 SMILES CACTVS 3.341 "CO[CH]1O[CH](C)CC2=C1C(=O)c3c(O2)cc(O)c(O)c3C(O)=O" 113 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1CC2=C([C@@H](O1)OC)C(=O)c3c(cc(c(c3C(=O)O)O)O)O2" 113 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC2=C(C(O1)OC)C(=O)c3c(cc(c(c3C(=O)O)O)O)O2" 113 InChI InChI 1.03 "InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1" 113 InChIKey InChI 1.03 RSFJMLCZHPZXCW-AANKLQPISA-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 113 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid" 113 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 113 "Create component" 2000-12-07 PDBJ 113 "Modify descriptor" 2011-06-04 RCSB #