data_B21 # _chem_comp.id B21 _chem_comp.name "5-(2-METHOXYPHENYL)-2-FUROIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-26 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 218.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B21 _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 ? _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 B21 CAL CAL C 0 1 N N N -6.713 0.558 10.394 -1.991 2.921 0.652 CAL B21 1 B21 OAP OAP O 0 1 N N N -5.543 -0.264 10.332 -1.268 1.698 0.497 OAP B21 2 B21 CAH CAH C 0 1 Y N N -5.533 -0.998 9.191 -1.981 0.603 0.126 CAH B21 3 B21 CAK CAK C 0 1 Y N N -6.703 -1.542 8.688 -3.346 0.702 -0.089 CAK B21 4 B21 CAI CAI C 0 1 Y N N -6.689 -2.308 7.528 -4.071 -0.413 -0.466 CAI B21 5 B21 CAJ CAJ C 0 1 Y N N -5.482 -2.530 6.859 -3.440 -1.635 -0.630 CAJ B21 6 B21 CAG CAG C 0 1 Y N N -4.314 -1.988 7.359 -2.083 -1.751 -0.420 CAG B21 7 B21 CAF CAF C 0 1 Y N N -4.326 -1.226 8.520 -1.338 -0.631 -0.045 CAF B21 8 B21 CAB CAB C 0 1 Y N N -3.124 -0.723 9.012 0.116 -0.746 0.176 CAB B21 9 B21 OAM OAM O 0 1 Y N N -2.023 -0.661 8.208 1.056 0.057 -0.350 OAM B21 10 B21 CAD CAD C 0 1 Y N N -2.799 -0.324 10.233 0.738 -1.691 0.960 CAD B21 11 B21 CAC CAC C 0 1 Y N N -1.504 -0.007 10.255 2.111 -1.440 0.891 CAC B21 12 B21 CAA CAA C 0 1 Y N N -1.027 -0.213 9.024 2.275 -0.345 0.068 CAA B21 13 B21 CAE CAE C 0 1 N N N 0.421 -0.029 8.576 3.550 0.275 -0.288 CAE B21 14 B21 OAO OAO O 0 1 N N N 0.676 -0.247 7.369 4.591 -0.178 0.151 OAO B21 15 B21 OAN OAN O 0 1 N N N 1.272 0.320 9.425 3.574 1.349 -1.104 OAN B21 16 B21 HAL1 1HAL H 0 0 N N N -6.958 0.769 11.445 -2.464 3.185 -0.294 HAL1 B21 17 B21 HAL2 2HAL H 0 0 N N N -6.525 1.504 9.865 -2.756 2.796 1.418 HAL2 B21 18 B21 HAL3 3HAL H 0 0 N N N -7.555 0.033 9.919 -1.305 3.713 0.949 HAL3 B21 19 B21 HAK HAK H 0 1 N N N -7.637 -1.369 9.203 -3.845 1.651 0.038 HAK B21 20 B21 HAI HAI H 0 1 N N N -7.607 -2.730 7.145 -5.135 -0.331 -0.633 HAI B21 21 B21 HAJ HAJ H 0 1 N N N -5.463 -3.122 5.956 -4.015 -2.501 -0.924 HAJ B21 22 B21 HAG HAG H 0 1 N N N -3.382 -2.159 6.842 -1.595 -2.706 -0.548 HAG B21 23 B21 HAD HAD H 0 1 N N N -3.474 -0.265 11.074 0.256 -2.478 1.523 HAD B21 24 B21 HAC HAC H 0 1 N N N -0.945 0.349 11.108 2.893 -1.994 1.389 HAC B21 25 B21 HOAN HOAN H 0 0 N N N 2.124 0.390 9.010 4.462 1.689 -1.281 HOAN B21 26 # 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 B21 CAL OAP SING N N 1 B21 CAL HAL1 SING N N 2 B21 CAL HAL2 SING N N 3 B21 CAL HAL3 SING N N 4 B21 OAP CAH SING N N 5 B21 CAH CAF DOUB Y N 6 B21 CAH CAK SING Y N 7 B21 CAK CAI DOUB Y N 8 B21 CAK HAK SING N N 9 B21 CAI CAJ SING Y N 10 B21 CAI HAI SING N N 11 B21 CAJ CAG DOUB Y N 12 B21 CAJ HAJ SING N N 13 B21 CAG CAF SING Y N 14 B21 CAG HAG SING N N 15 B21 CAF CAB SING Y N 16 B21 CAB OAM SING Y N 17 B21 CAB CAD DOUB Y N 18 B21 OAM CAA SING Y N 19 B21 CAD CAC SING Y N 20 B21 CAD HAD SING N N 21 B21 CAC CAA DOUB Y N 22 B21 CAC HAC SING N N 23 B21 CAA CAE SING N N 24 B21 CAE OAO DOUB N N 25 B21 CAE OAN SING N N 26 B21 OAN HOAN SING N N 27 # 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 B21 SMILES ACDLabs 10.04 "O=C(O)c2oc(c1c(OC)cccc1)cc2" B21 SMILES_CANONICAL CACTVS 3.341 "COc1ccccc1c2oc(cc2)C(O)=O" B21 SMILES CACTVS 3.341 "COc1ccccc1c2oc(cc2)C(O)=O" B21 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccccc1c2ccc(o2)C(=O)O" B21 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccccc1c2ccc(o2)C(=O)O" B21 InChI InChI 1.03 "InChI=1S/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)" B21 InChIKey InChI 1.03 CHWVDGYLKPLBES-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 B21 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(2-methoxyphenyl)furan-2-carboxylic acid" B21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2-methoxyphenyl)furan-2-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 B21 "Create component" 2007-06-26 RCSB B21 "Modify aromatic_flag" 2011-06-04 RCSB B21 "Modify descriptor" 2011-06-04 RCSB #