data_2D2 # _chem_comp.id 2D2 _chem_comp.name "2-methyl-5-phenylfuran-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-20 _chem_comp.pdbx_modified_date 2015-01-09 _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 202.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2D2 _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 4MTA _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 2D2 C1 C1 C 0 1 Y N N 73.766 34.310 -0.931 -0.371 0.190 0.002 C1 2D2 1 2D2 C2 C2 C 0 1 Y N N 73.342 35.751 -0.812 -1.838 0.001 0.002 C2 2D2 2 2D2 C3 C3 C 0 1 Y N N 73.666 33.587 -2.046 0.552 -0.802 0.000 C3 2D2 3 2D2 O4 O4 O 0 1 Y N N 74.192 33.651 0.151 0.265 1.376 -0.002 O4 2D2 4 2D2 C5 C5 C 0 1 Y N N 73.270 36.313 0.478 -2.687 1.108 -0.001 C5 2D2 5 2D2 C6 C6 C 0 1 Y N N 72.916 36.506 -1.923 -2.378 -1.286 0.000 C6 2D2 6 2D2 C7 C7 C 0 1 Y N N 74.172 32.282 -1.644 1.859 -0.134 0.001 C7 2D2 7 2D2 C8 C8 C 0 1 Y N N 74.439 32.440 -0.351 1.590 1.206 -0.000 C8 2D2 8 2D2 C9 C9 C 0 1 Y N N 72.799 37.621 0.657 -4.055 0.924 -0.002 C9 2D2 9 2D2 C10 C10 C 0 1 Y N N 72.459 37.827 -1.747 -3.747 -1.456 -0.000 C10 2D2 10 2D2 C11 C11 C 0 1 N N N 74.246 31.107 -2.512 3.185 -0.775 0.000 C11 2D2 11 2D2 C12 C12 C 0 1 N N N 74.922 31.409 0.631 2.618 2.308 -0.000 C12 2D2 12 2D2 C13 C13 C 0 1 Y N N 72.408 38.384 -0.459 -4.584 -0.354 0.002 C13 2D2 13 2D2 O14 O14 O 0 1 N N N 73.637 31.121 -3.703 4.190 -0.091 0.002 O14 2D2 14 2D2 O15 O15 O 0 1 N N N 74.830 30.127 -2.104 3.284 -2.119 -0.002 O15 2D2 15 2D2 H1 H1 H 0 1 N N N 73.299 33.895 -3.014 0.365 -1.866 -0.001 H1 2D2 16 2D2 H2 H2 H 0 1 N N N 73.580 35.732 1.334 -2.276 2.106 -0.004 H2 2D2 17 2D2 H3 H3 H 0 1 N N N 72.940 36.071 -2.911 -1.726 -2.147 -0.002 H3 2D2 18 2D2 H4 H4 H 0 1 N N N 72.736 38.042 1.649 -4.713 1.780 -0.005 H4 2D2 19 2D2 H5 H5 H 0 1 N N N 72.148 38.410 -2.601 -4.167 -2.451 -0.002 H5 2D2 20 2D2 H6 H6 H 0 1 N N N 74.988 31.859 1.633 2.867 2.573 -1.028 H6 2D2 21 2D2 H7 H7 H 0 1 N N N 74.216 30.565 0.654 2.214 3.181 0.512 H7 2D2 22 2D2 H8 H8 H 0 1 N N N 75.915 31.048 0.325 3.516 1.967 0.515 H8 2D2 23 2D2 H9 H9 H 0 1 N N N 72.068 39.400 -0.325 -5.655 -0.493 0.002 H9 2D2 24 2D2 H10 H10 H 0 1 N N N 74.771 29.432 -2.748 4.175 -2.493 -0.003 H10 2D2 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 2D2 O14 C11 DOUB N N 1 2D2 C11 O15 SING N N 2 2D2 C11 C7 SING N N 3 2D2 C3 C7 SING Y N 4 2D2 C3 C1 DOUB Y N 5 2D2 C6 C10 DOUB Y N 6 2D2 C6 C2 SING Y N 7 2D2 C10 C13 SING Y N 8 2D2 C7 C8 DOUB Y N 9 2D2 C1 C2 SING N N 10 2D2 C1 O4 SING Y N 11 2D2 C2 C5 DOUB Y N 12 2D2 C13 C9 DOUB Y N 13 2D2 C8 O4 SING Y N 14 2D2 C8 C12 SING N N 15 2D2 C5 C9 SING Y N 16 2D2 C3 H1 SING N N 17 2D2 C5 H2 SING N N 18 2D2 C6 H3 SING N N 19 2D2 C9 H4 SING N N 20 2D2 C10 H5 SING N N 21 2D2 C12 H6 SING N N 22 2D2 C12 H7 SING N N 23 2D2 C12 H8 SING N N 24 2D2 C13 H9 SING N N 25 2D2 O15 H10 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 2D2 SMILES ACDLabs 12.01 "O=C(O)c1cc(oc1C)c2ccccc2" 2D2 InChI InChI 1.03 "InChI=1S/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)" 2D2 InChIKey InChI 1.03 VLMNACSEESRUAK-UHFFFAOYSA-N 2D2 SMILES_CANONICAL CACTVS 3.385 "Cc1oc(cc1C(O)=O)c2ccccc2" 2D2 SMILES CACTVS 3.385 "Cc1oc(cc1C(O)=O)c2ccccc2" 2D2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cc(o1)c2ccccc2)C(=O)O" 2D2 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(cc(o1)c2ccccc2)C(=O)O" # 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 2D2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-5-phenylfuran-3-carboxylic acid" 2D2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-methyl-5-phenyl-furan-3-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 2D2 "Create component" 2013-09-20 RCSB 2D2 "Initial release" 2015-01-14 RCSB #