data_1QV
# 
_chem_comp.id                                    1QV 
_chem_comp.name                                  4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H2 F4 N2 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-30 
_chem_comp.pdbx_modified_date                    2013-07-05 
_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                        286.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1QV 
_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        4KAP 
_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 
1QV C01 C01 C 0 1 Y N N 18.314 42.371 14.313 2.887  -0.900 0.014  C01 1QV 1  
1QV C02 C02 C 0 1 Y N N 17.181 42.841 13.819 3.069  0.480  0.023  C02 1QV 2  
1QV C03 C03 C 0 1 Y N N 15.953 42.131 13.937 1.975  1.320  0.009  C03 1QV 3  
1QV C04 C04 C 0 1 Y N N 16.047 40.903 14.616 0.685  0.789  -0.015 C04 1QV 4  
1QV C05 C05 C 0 1 Y N N 17.238 40.377 15.153 0.489  -0.595 -0.025 C05 1QV 5  
1QV C06 C06 C 0 1 Y N N 18.365 41.058 15.027 1.622  -1.438 -0.010 C06 1QV 6  
1QV C07 C07 C 0 1 Y N N 15.784 38.527 15.846 -1.669 0.040  -0.058 C07 1QV 7  
1QV F01 F01 F 0 1 N N N 19.440 43.004 14.216 3.963  -1.717 0.023  F01 1QV 8  
1QV F02 F02 F 0 1 N N N 17.100 43.974 13.195 4.317  0.996  0.047  F02 1QV 9  
1QV F03 F03 F 0 1 N N N 14.785 42.555 13.459 2.153  2.659  0.018  F03 1QV 10 
1QV F04 F04 F 0 1 N N N 19.495 40.604 15.511 1.462  -2.779 -0.020 F04 1QV 11 
1QV N01 N01 N 0 1 Y N N 17.119 39.210 15.760 -0.819 -0.916 -0.049 N01 1QV 12 
1QV N02 N02 N 0 1 N N N 16.278 35.905 15.928 -3.929 -0.256 1.484  N02 1QV 13 
1QV O01 O01 O 0 1 N N N 13.870 36.756 16.322 -3.965 1.005  -0.637 O01 1QV 14 
1QV O02 O02 O 0 1 N N N 15.600 37.319 18.006 -3.644 -1.474 -0.643 O02 1QV 15 
1QV S01 S01 S 0 1 N N N 15.256 37.040 16.635 -3.416 -0.186 -0.089 S01 1QV 16 
1QV S02 S02 S 0 1 Y N N 14.678 39.727 14.957 -0.897 1.562  -0.038 S02 1QV 17 
1QV H1  H1  H 0 1 N N N 16.077 34.998 16.298 -4.818 0.052  1.718  H1  1QV 18 
1QV H2  H2  H 0 1 N N N 16.136 35.900 14.938 -3.339 -0.605 2.171  H2  1QV 19 
# 
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 
1QV F02 C02 SING N N 1  
1QV F03 C03 SING N N 2  
1QV C02 C03 DOUB Y N 3  
1QV C02 C01 SING Y N 4  
1QV C03 C04 SING Y N 5  
1QV F01 C01 SING N N 6  
1QV C01 C06 DOUB Y N 7  
1QV C04 S02 SING Y N 8  
1QV C04 C05 DOUB Y N 9  
1QV S02 C07 SING Y N 10 
1QV C06 C05 SING Y N 11 
1QV C06 F04 SING N N 12 
1QV C05 N01 SING Y N 13 
1QV N01 C07 DOUB Y N 14 
1QV C07 S01 SING N N 15 
1QV N02 S01 SING N N 16 
1QV O01 S01 DOUB N N 17 
1QV S01 O02 DOUB N N 18 
1QV N02 H1  SING N N 19 
1QV N02 H2  SING N N 20 
# 
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 
1QV SMILES           ACDLabs              12.01 "O=S(=O)(c1nc2c(F)c(F)c(F)c(F)c2s1)N"                                                 
1QV InChI            InChI                1.03  "InChI=1S/C7H2F4N2O2S2/c8-1-2(9)4(11)6-5(3(1)10)13-7(16-6)17(12,14)15/h(H2,12,14,15)" 
1QV InChIKey         InChI                1.03  LKDBBZQZZJMNJW-UHFFFAOYSA-N                                                           
1QV SMILES_CANONICAL CACTVS               3.370 "N[S](=O)(=O)c1sc2c(F)c(F)c(F)c(F)c2n1"                                               
1QV SMILES           CACTVS               3.370 "N[S](=O)(=O)c1sc2c(F)c(F)c(F)c(F)c2n1"                                               
1QV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c12c(c(c(c(c1sc(n2)S(=O)(=O)N)F)F)F)F"                                               
1QV SMILES           "OpenEye OEToolkits" 1.7.6 "c12c(c(c(c(c1sc(n2)S(=O)(=O)N)F)F)F)F"                                               
# 
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 
1QV "SYSTEMATIC NAME" ACDLabs              12.01 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide           
1QV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4,5,6,7-tetrakis(fluoranyl)-1,3-benzothiazole-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1QV "Create component" 2013-04-30 RCSB 
1QV "Initial release"  2013-07-10 RCSB 
#