data_M83 # _chem_comp.id M83 _chem_comp.name "5-(3-cyanophenyl)furan-2-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-05 _chem_comp.pdbx_modified_date 2020-06-26 _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 213.189 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M83 _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 6ZA4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M83 O1 O1 O 0 1 N N N 36.090 3.097 32.090 -4.846 0.283 -0.002 O1 M83 1 M83 C10 C1 C 0 1 N N N 36.827 2.975 33.086 -3.730 0.766 -0.000 C10 M83 2 M83 O O2 O 0 1 N N N 38.070 3.064 33.086 -3.575 2.106 0.007 O M83 3 M83 C9 C2 C 0 1 Y N N 36.108 2.682 34.323 -2.555 -0.107 -0.000 C9 M83 4 M83 C8 C3 C 0 1 Y N N 34.797 2.388 34.479 -2.571 -1.485 -0.001 C8 M83 5 M83 C7 C4 C 0 1 Y N N 34.592 2.128 35.841 -1.237 -1.903 -0.001 C7 M83 6 M83 O2 O3 O 0 1 Y N N 36.757 2.633 35.539 -1.267 0.298 -0.004 O2 M83 7 M83 C6 C5 C 0 1 Y N N 35.790 2.284 36.466 -0.463 -0.778 0.000 C6 M83 8 M83 C5 C6 C 0 1 Y N N 36.197 2.193 37.870 1.014 -0.749 0.001 C5 M83 9 M83 C4 C7 C 0 1 Y N N 37.528 2.387 38.240 1.738 -1.944 0.001 C4 M83 10 M83 C3 C8 C 0 1 Y N N 37.911 2.274 39.570 3.119 -1.918 0.002 C3 M83 11 M83 C2 C9 C 0 1 Y N N 36.982 1.923 40.537 3.793 -0.714 0.003 C2 M83 12 M83 C11 C10 C 0 1 Y N N 35.267 1.828 38.841 1.689 0.471 -0.003 C11 M83 13 M83 C1 C11 C 0 1 Y N N 35.655 1.704 40.174 3.082 0.489 0.004 C1 M83 14 M83 C C12 C 0 1 N N N 34.683 1.312 41.163 3.783 1.738 -0.001 C M83 15 M83 N N1 N 0 1 N N N 33.889 1.001 41.922 4.340 2.728 -0.004 N M83 16 M83 H1 H1 H 0 1 N N N 38.375 3.241 32.204 -4.407 2.598 0.010 H1 M83 17 M83 H2 H2 H 0 1 N N N 34.049 2.359 33.701 -3.444 -2.120 -0.002 H2 M83 18 M83 H3 H3 H 0 1 N N N 33.657 1.855 36.307 -0.884 -2.924 -0.001 H3 M83 19 M83 H4 H4 H 0 1 N N N 38.265 2.626 37.488 1.217 -2.890 -0.001 H4 M83 20 M83 H5 H5 H 0 1 N N N 38.937 2.460 39.852 3.674 -2.845 0.002 H5 M83 21 M83 H6 H6 H 0 1 N N N 37.286 1.820 41.568 4.873 -0.701 0.004 H6 M83 22 M83 H7 H7 H 0 1 N N N 34.241 1.640 38.560 1.134 1.398 -0.007 H7 M83 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 M83 O1 C10 DOUB N N 1 M83 C10 O SING N N 2 M83 C10 C9 SING N N 3 M83 C9 C8 DOUB Y N 4 M83 C9 O2 SING Y N 5 M83 C8 C7 SING Y N 6 M83 O2 C6 SING Y N 7 M83 C7 C6 DOUB Y N 8 M83 C6 C5 SING N N 9 M83 C5 C4 DOUB Y N 10 M83 C5 C11 SING Y N 11 M83 C4 C3 SING Y N 12 M83 C11 C1 DOUB Y N 13 M83 C3 C2 DOUB Y N 14 M83 C1 C2 SING Y N 15 M83 C1 C SING N N 16 M83 C N TRIP N N 17 M83 O H1 SING N N 18 M83 C8 H2 SING N N 19 M83 C7 H3 SING N N 20 M83 C4 H4 SING N N 21 M83 C3 H5 SING N N 22 M83 C2 H6 SING N N 23 M83 C11 H7 SING N N 24 # # 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 M83 InChI InChI 1.03 "InChI=1S/C12H7NO3/c13-7-8-2-1-3-9(6-8)10-4-5-11(16-10)12(14)15/h1-6H,(H,14,15)" M83 InChIKey InChI 1.03 ZBBYBWMLIOUQRN-UHFFFAOYSA-N M83 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1oc(cc1)c2cccc(c2)C#N" M83 SMILES CACTVS 3.385 "OC(=O)c1oc(cc1)c2cccc(c2)C#N" M83 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N" M83 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N" # _pdbx_chem_comp_identifier.comp_id M83 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-(3-cyanophenyl)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 M83 "Create component" 2020-06-05 PDBE M83 "Initial release" 2020-07-01 RCSB ##