data_6F3 # _chem_comp.id 6F3 _chem_comp.name "N-methyl-3-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-11 _chem_comp.pdbx_modified_date 2017-02-24 _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 304.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6F3 _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 5B5F _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 6F3 C8 C1 C 0 1 Y N N 12.114 -5.635 -3.588 -2.358 1.210 -0.005 C8 6F3 1 6F3 C4 C2 C 0 1 Y N N 10.900 -7.698 -4.642 0.134 0.883 0.132 C4 6F3 2 6F3 C5 C3 C 0 1 Y N N 11.162 -8.984 -4.959 1.183 -0.035 0.208 C5 6F3 3 6F3 C6 C4 C 0 1 Y N N 10.407 -9.684 -5.958 2.486 0.413 0.266 C6 6F3 4 6F3 C2 C5 C 0 1 Y N N 9.237 -7.677 -6.306 1.721 2.686 0.174 C2 6F3 5 6F3 N1 N1 N 0 1 N N N 14.168 -4.822 -0.476 -5.716 -0.585 -0.142 N1 6F3 6 6F3 N2 N2 N 0 1 N N N 9.534 -12.084 -6.502 4.262 -1.102 -1.192 N2 6F3 7 6F3 O4 O1 O 0 1 N N N 11.552 -11.294 -7.671 4.906 -0.054 0.947 O4 6F3 8 6F3 S1 S1 S 0 1 N N N 10.769 -11.218 -6.392 3.811 -0.745 0.361 S1 6F3 9 6F3 O3 O2 O 0 1 N N N 11.647 -11.769 -5.357 3.263 -1.938 0.905 O3 6F3 10 6F3 C14 C6 C 0 1 N N N 8.717 -11.913 -5.322 4.840 -0.061 -2.045 C14 6F3 11 6F3 C1 C7 C 0 1 Y N N 9.441 -8.990 -6.614 2.755 1.770 0.249 C1 6F3 12 6F3 C3 C8 C 0 1 Y N N 9.975 -7.042 -5.391 0.413 2.251 0.111 C3 6F3 13 6F3 C7 C9 C 0 1 Y N N 11.653 -6.973 -3.693 -1.264 0.410 0.070 C7 6F3 14 6F3 O1 O3 O 0 1 Y N N 12.014 -7.548 -2.527 -1.648 -0.882 0.079 O1 6F3 15 6F3 C10 C10 C 0 1 Y N N 12.840 -6.738 -1.815 -2.985 -0.984 0.011 C10 6F3 16 6F3 C13 C11 C 0 1 N N N 13.250 -6.988 -0.525 -3.879 -2.072 -0.012 C13 6F3 17 6F3 C12 C12 C 0 1 N N N 13.992 -6.042 0.104 -5.207 -1.848 -0.088 C12 6F3 18 6F3 C11 C13 C 0 1 N N N 13.576 -4.401 -1.642 -4.909 0.495 -0.119 C11 6F3 19 6F3 O2 O4 O 0 1 N N N 13.703 -3.241 -2.138 -5.382 1.617 -0.168 O2 6F3 20 6F3 C9 C14 C 0 1 Y N N 12.843 -5.464 -2.369 -3.509 0.314 -0.045 C9 6F3 21 6F3 H1 H1 H 0 1 N N N 11.940 -4.860 -4.320 -2.373 2.290 -0.026 H1 6F3 22 6F3 H2 H2 H 0 1 N N N 11.961 -9.499 -4.447 0.974 -1.095 0.221 H2 6F3 23 6F3 H3 H3 H 0 1 N N N 8.455 -7.134 -6.817 1.938 3.744 0.158 H3 6F3 24 6F3 H4 H4 H 0 1 N N N 9.011 -11.817 -7.311 4.143 -2.001 -1.537 H4 6F3 25 6F3 H5 H5 H 0 1 N N N 7.819 -12.543 -5.403 4.125 0.753 -2.160 H5 6F3 26 6F3 H6 H6 H 0 1 N N N 9.292 -12.207 -4.432 5.753 0.319 -1.587 H6 6F3 27 6F3 H7 H7 H 0 1 N N N 8.418 -10.858 -5.233 5.072 -0.481 -3.024 H7 6F3 28 6F3 H8 H8 H 0 1 N N N 8.841 -9.473 -7.371 3.777 2.116 0.298 H8 6F3 29 6F3 H9 H9 H 0 1 N N N 9.833 -5.982 -5.243 -0.393 2.967 0.052 H9 6F3 30 6F3 H10 H10 H 0 1 N N N 12.989 -7.910 -0.028 -3.502 -3.084 0.030 H10 6F3 31 6F3 H12 H12 H 0 1 N N N 14.442 -6.256 1.062 -5.883 -2.690 -0.105 H12 6F3 32 6F3 H13 H13 H 0 1 N N N 14.779 -4.179 -0.014 -6.677 -0.461 -0.195 H13 6F3 33 # 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 6F3 O4 S1 DOUB N N 1 6F3 C1 C2 DOUB Y N 2 6F3 C1 C6 SING Y N 3 6F3 N2 S1 SING N N 4 6F3 N2 C14 SING N N 5 6F3 S1 C6 SING N N 6 6F3 S1 O3 DOUB N N 7 6F3 C2 C3 SING Y N 8 6F3 C6 C5 DOUB Y N 9 6F3 C3 C4 DOUB Y N 10 6F3 C5 C4 SING Y N 11 6F3 C4 C7 SING N N 12 6F3 C7 C8 DOUB Y N 13 6F3 C7 O1 SING Y N 14 6F3 C8 C9 SING Y N 15 6F3 O1 C10 SING Y N 16 6F3 C9 C10 DOUB Y N 17 6F3 C9 C11 SING N N 18 6F3 O2 C11 DOUB N N 19 6F3 C10 C13 SING N N 20 6F3 C11 N1 SING N N 21 6F3 C13 C12 DOUB N N 22 6F3 N1 C12 SING N N 23 6F3 C8 H1 SING N N 24 6F3 C5 H2 SING N N 25 6F3 C2 H3 SING N N 26 6F3 N2 H4 SING N N 27 6F3 C14 H5 SING N N 28 6F3 C14 H6 SING N N 29 6F3 C14 H7 SING N N 30 6F3 C1 H8 SING N N 31 6F3 C3 H9 SING N N 32 6F3 C13 H10 SING N N 33 6F3 C12 H12 SING N N 34 6F3 N1 H13 SING N N 35 # 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 6F3 InChI InChI 1.03 "InChI=1S/C14H12N2O4S/c1-15-21(18,19)10-4-2-3-9(7-10)13-8-11-12(20-13)5-6-16-14(11)17/h2-8,15H,1H3,(H,16,17)" 6F3 InChIKey InChI 1.03 QWCULBJLWKNECO-UHFFFAOYSA-N 6F3 SMILES_CANONICAL CACTVS 3.385 "CN[S](=O)(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2" 6F3 SMILES CACTVS 3.385 "CN[S](=O)(=O)c1cccc(c1)c2oc3C=CNC(=O)c3c2" 6F3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CNS(=O)(=O)c1cccc(c1)c2cc3c(o2)C=CNC3=O" 6F3 SMILES "OpenEye OEToolkits" 2.0.4 "CNS(=O)(=O)c1cccc(c1)c2cc3c(o2)C=CNC3=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 6F3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-methyl-3-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6F3 "Create component" 2016-05-11 PDBJ 6F3 "Modify name" 2016-05-12 PDBJ 6F3 "Initial release" 2017-03-01 RCSB #