data_XQI # _chem_comp.id XQI _chem_comp.name "METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-25 _chem_comp.pdbx_modified_date 2011-06-10 _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 182.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XQI _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 2YEI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 XQI CG CG C 0 1 Y N N 0.841 10.459 24.706 0.142 -0.013 -0.690 CG XQI 1 XQI CD1 CD1 C 0 1 Y N N -0.457 10.396 25.197 0.784 -1.204 -0.412 CD1 XQI 2 XQI CD2 CD2 C 0 1 Y N N 1.102 11.124 23.514 0.782 1.190 -0.462 CD2 XQI 3 XQI CE1 CE1 C 0 1 Y N N -1.495 10.999 24.496 2.075 -1.194 0.098 CE1 XQI 4 XQI CE2 CE2 C 0 1 Y N N 0.064 11.727 22.813 2.073 1.205 0.047 CE2 XQI 5 XQI CZ CZ C 0 1 Y N N -1.234 11.664 23.304 2.720 0.011 0.327 CZ XQI 6 XQI OH1 OH1 O 0 1 N N N -2.768 10.937 24.977 2.707 -2.366 0.371 OH1 XQI 7 XQI OH2 OH2 O 0 1 N N N 0.320 12.380 21.645 2.703 2.388 0.271 OH2 XQI 8 XQI C C C 0 1 N N N 2.835 9.018 24.511 -2.251 -0.006 -0.116 C XQI 9 XQI O O O 0 1 N N N 3.250 9.530 23.484 -1.863 0.016 1.028 O XQI 10 XQI C9 C9 C 0 1 N N N 1.970 9.803 25.468 -1.258 -0.026 -1.249 C9 XQI 11 XQI OXT OXT O 0 1 N N N 3.184 7.638 24.806 -3.568 -0.014 -0.378 OXT XQI 12 XQI CH3 CH3 C 0 1 N N N 3.123 6.652 23.778 -4.467 0.006 0.763 CH3 XQI 13 XQI HD1 HD1 H 0 1 N N N -0.660 9.879 26.123 0.282 -2.143 -0.591 HD1 XQI 14 XQI HD2 HD2 H 0 1 N N N 2.111 11.172 23.132 0.278 2.120 -0.680 HD2 XQI 15 XQI H91C H91C H 0 0 N N N 2.577 10.576 25.961 -1.406 0.853 -1.877 H91C XQI 16 XQI H92C H92C H 0 0 N N N 1.554 9.124 26.227 -1.403 -0.927 -1.844 H92C XQI 17 XQI HZ HZ H 0 1 N N N -2.041 12.132 22.759 3.724 0.020 0.724 HZ XQI 18 XQI HH1 HH1 H 0 1 N N N -3.353 11.395 24.385 3.214 -2.723 -0.371 HH1 XQI 19 XQI HH2 HH2 H 0 1 N N N -0.490 12.733 21.295 2.561 2.748 1.157 HH2 XQI 20 XQI HH31 HH31 H 0 0 N N N 3.420 5.675 24.188 -4.286 -0.872 1.383 HH31 XQI 21 XQI HH32 HH32 H 0 0 N N N 2.095 6.589 23.391 -4.290 0.907 1.349 HH32 XQI 22 XQI HH33 HH33 H 0 0 N N N 3.806 6.930 22.962 -5.499 -0.002 0.412 HH33 XQI 23 # 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 XQI CG CD1 SING Y N 1 XQI CG CD2 DOUB Y N 2 XQI CG C9 SING N N 3 XQI CD1 CE1 DOUB Y N 4 XQI CD2 CE2 SING Y N 5 XQI CE1 CZ SING Y N 6 XQI CE1 OH1 SING N N 7 XQI CE2 CZ DOUB Y N 8 XQI CE2 OH2 SING N N 9 XQI C O DOUB N N 10 XQI C OXT SING N N 11 XQI C C9 SING N N 12 XQI OXT CH3 SING N N 13 XQI CD1 HD1 SING N N 14 XQI CD2 HD2 SING N N 15 XQI C9 H91C SING N N 16 XQI C9 H92C SING N N 17 XQI CZ HZ SING N N 18 XQI OH1 HH1 SING N N 19 XQI OH2 HH2 SING N N 20 XQI CH3 HH31 SING N N 21 XQI CH3 HH32 SING N N 22 XQI CH3 HH33 SING N N 23 # 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 XQI SMILES ACDLabs 12.01 "O=C(OC)Cc1cc(O)cc(O)c1" XQI SMILES_CANONICAL CACTVS 3.370 "COC(=O)Cc1cc(O)cc(O)c1" XQI SMILES CACTVS 3.370 "COC(=O)Cc1cc(O)cc(O)c1" XQI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)Cc1cc(cc(c1)O)O" XQI SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)Cc1cc(cc(c1)O)O" XQI InChI InChI 1.03 "InChI=1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3" XQI InChIKey InChI 1.03 LMLSBPHXMGSGCR-UHFFFAOYSA-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 XQI "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (3,5-dihydroxyphenyl)acetate" XQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl 2-(3,5-dihydroxyphenyl)ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XQI "Create component" 2011-03-25 EBI XQI "Modify aromatic_flag" 2011-06-04 RCSB XQI "Modify descriptor" 2011-06-04 RCSB #