data_MS0 # _chem_comp.id MS0 _chem_comp.name "(6-methoxy-1-benzofuran-3-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-25 _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 206.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MS0 _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 3N3L _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 MS0 O1 O1 O 0 1 Y N N 2.100 74.945 27.266 0.133 2.357 -0.203 O1 MS0 1 MS0 C2 C2 C 0 1 Y N N 2.593 76.270 27.244 -0.708 1.310 -0.080 C2 MS0 2 MS0 C3 C3 C 0 1 Y N N 3.944 76.406 27.127 0.050 0.217 0.373 C3 MS0 3 MS0 C4 C4 C 0 1 Y N N 4.398 74.992 27.033 1.423 0.721 0.506 C4 MS0 4 MS0 C5 C5 C 0 1 Y N N 3.280 74.247 27.107 1.385 2.009 0.142 C5 MS0 5 MS0 C7 C7 C 0 1 N N N 5.810 74.519 26.874 2.631 -0.056 0.962 C7 MS0 6 MS0 C10 C10 C 0 1 N N N 6.294 74.901 25.490 3.230 -0.787 -0.212 C10 MS0 7 MS0 O11 O11 O 0 1 N N N 7.241 75.663 25.339 4.322 -1.549 -0.042 O11 MS0 8 MS0 O12 O12 O 0 1 N N N 5.626 74.354 24.424 2.727 -0.688 -1.306 O12 MS0 9 MS0 C14 C14 C 0 1 Y N N 4.590 77.645 27.114 -0.560 -1.017 0.592 C14 MS0 10 MS0 C16 C16 C 0 1 Y N N 3.778 78.800 27.232 -1.900 -1.162 0.365 C16 MS0 11 MS0 C18 C18 C 0 1 Y N N 2.367 78.676 27.330 -2.658 -0.085 -0.084 C18 MS0 12 MS0 C19 C19 C 0 1 Y N N 1.784 77.395 27.344 -2.068 1.147 -0.306 C19 MS0 13 MS0 O21 O21 O 0 1 N N N 1.523 79.802 27.387 -3.990 -0.244 -0.306 O21 MS0 14 MS0 C22 C22 C 0 1 N N N 2.118 81.093 27.417 -4.539 -1.540 -0.058 C22 MS0 15 MS0 H5 H5 H 0 1 N N N 3.304 73.169 27.046 2.237 2.673 0.129 H5 MS0 16 MS0 H7 H7 H 0 1 N N N 6.449 74.991 27.635 3.369 0.630 1.377 H7 MS0 17 MS0 H7A H7A H 0 1 N N N 5.852 73.426 26.995 2.334 -0.776 1.725 H7A MS0 18 MS0 HO11 HO11 H 0 0 N N N 7.404 75.787 24.411 4.670 -1.998 -0.825 HO11 MS0 19 MS0 H14 H14 H 0 1 N N N 5.663 77.719 27.018 0.024 -1.856 0.940 H14 MS0 20 MS0 H16 H16 H 0 1 N N N 4.234 79.779 27.247 -2.373 -2.118 0.535 H16 MS0 21 MS0 H19 H19 H 0 1 N N N 0.713 77.287 27.432 -2.664 1.978 -0.654 H19 MS0 22 MS0 H22 H22 H 0 1 N N N 1.330 81.859 27.461 -4.045 -2.272 -0.697 H22 MS0 23 MS0 H22A H22A H 0 0 N N N 2.763 81.179 28.304 -4.382 -1.806 0.988 H22A MS0 24 MS0 H22B H22B H 0 0 N N N 2.722 81.239 26.509 -5.607 -1.529 -0.274 H22B MS0 25 # 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 MS0 C5 O1 SING Y N 1 MS0 C2 O1 SING Y N 2 MS0 C3 C2 SING Y N 3 MS0 C2 C19 DOUB Y N 4 MS0 C4 C3 SING Y N 5 MS0 C14 C3 DOUB Y N 6 MS0 C7 C4 SING N N 7 MS0 C4 C5 DOUB Y N 8 MS0 C5 H5 SING N N 9 MS0 C10 C7 SING N N 10 MS0 C7 H7 SING N N 11 MS0 C7 H7A SING N N 12 MS0 O12 C10 DOUB N N 13 MS0 O11 C10 SING N N 14 MS0 O11 HO11 SING N N 15 MS0 C14 C16 SING Y N 16 MS0 C14 H14 SING N N 17 MS0 C16 C18 DOUB Y N 18 MS0 C16 H16 SING N N 19 MS0 C18 C19 SING Y N 20 MS0 C18 O21 SING N N 21 MS0 C19 H19 SING N N 22 MS0 O21 C22 SING N N 23 MS0 C22 H22 SING N N 24 MS0 C22 H22A SING N N 25 MS0 C22 H22B SING N N 26 # 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 MS0 SMILES ACDLabs 12.01 "O=C(O)Cc1c2ccc(OC)cc2oc1" MS0 SMILES_CANONICAL CACTVS 3.370 "COc1ccc2c(CC(O)=O)coc2c1" MS0 SMILES CACTVS 3.370 "COc1ccc2c(CC(O)=O)coc2c1" MS0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)occ2CC(=O)O" MS0 SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)occ2CC(=O)O" MS0 InChI InChI 1.03 "InChI=1S/C11H10O4/c1-14-8-2-3-9-7(4-11(12)13)6-15-10(9)5-8/h2-3,5-6H,4H2,1H3,(H,12,13)" MS0 InChIKey InChI 1.03 QCXJFLREQGIACT-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 MS0 "SYSTEMATIC NAME" ACDLabs 12.01 "(6-methoxy-1-benzofuran-3-yl)acetic acid" MS0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(6-methoxy-1-benzofuran-3-yl)ethanoic 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 MS0 "Create component" 2010-05-25 RCSB MS0 "Modify aromatic_flag" 2011-06-04 RCSB MS0 "Modify descriptor" 2011-06-04 RCSB #