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 
# 
