data_V49
# 
_chem_comp.id                                    V49 
_chem_comp.name                                  "4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H6 F4 N2 O2 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-27 
_chem_comp.pdbx_modified_date                    2017-08-11 
_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                        394.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V49 
_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        5LLH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
V49 F14 F1  F 0 1 N N N -3.972 0.342  14.532 2.585  0.111  2.369  F14 V49 1  
V49 C4  C1  C 0 1 Y N N -4.552 1.561  14.578 2.020  -0.270 1.202  C4  V49 2  
V49 C5  C2  C 0 1 Y N N -5.412 1.974  15.607 2.605  0.091  0.000  C5  V49 3  
V49 S7  S1  S 0 1 N N N -5.875 0.872  16.933 4.086  1.046  -0.005 S7  V49 4  
V49 O9  O1  O 0 1 N N N -5.350 1.210  18.299 4.123  1.735  1.237  O9  V49 5  
V49 N10 N1  N 0 1 N N N -5.345 -0.770 16.568 5.355  -0.017 0.012  N10 V49 6  
V49 O8  O2  O 0 1 N N N -7.415 1.000  16.911 4.133  1.707  -1.262 O8  V49 7  
V49 C6  C3  C 0 1 Y N N -6.012 3.236  15.555 2.029  -0.298 -1.197 C6  V49 8  
V49 F12 F2  F 0 1 N N N -6.836 3.659  16.536 2.603  0.056  -2.368 F12 V49 9  
V49 C1  C4  C 0 1 Y N N -5.705 4.107  14.528 0.866  -1.049 -1.196 C1  V49 10 
V49 F11 F3  F 0 1 N N N -6.257 5.325  14.585 0.305  -1.428 -2.365 F11 V49 11 
V49 C3  C5  C 0 1 Y N N -4.259 2.478  13.557 0.860  -1.026 1.210  C3  V49 12 
V49 F13 F4  F 0 1 N N N -3.459 2.143  12.561 0.292  -1.383 2.383  F13 V49 13 
V49 C2  C6  C 0 1 Y N N -4.840 3.722  13.505 0.276  -1.413 0.009  C2  V49 14 
V49 S15 S2  S 0 1 N N N -4.328 4.718  12.064 -1.200 -2.375 0.014  S15 V49 15 
V49 C16 C7  C 0 1 Y N N -3.341 5.924  12.867 -2.404 -1.088 0.007  C16 V49 16 
V49 N20 N2  N 0 1 Y N N -2.875 6.969  12.135 -2.134 0.173  -0.006 N20 V49 17 
V49 C19 C8  C 0 1 Y N N -2.146 7.783  12.949 -3.166 1.039  -0.010 C19 V49 18 
V49 C21 C9  C 0 1 Y N N -1.589 8.972  12.478 -3.136 2.449  -0.024 C21 V49 19 
V49 C22 C10 C 0 1 Y N N -0.844 9.745  13.417 -4.304 3.170  -0.026 C22 V49 20 
V49 C23 C11 C 0 1 Y N N -0.711 9.307  14.781 -5.531 2.524  -0.016 C23 V49 21 
V49 C24 C12 C 0 1 Y N N -1.327 8.123  15.224 -5.585 1.148  -0.003 C24 V49 22 
V49 C18 C13 C 0 1 Y N N -2.044 7.378  14.301 -4.411 0.401  -0.001 C18 V49 23 
V49 S17 S3  S 0 1 Y N N -2.858 5.938  14.472 -4.143 -1.341 0.008  S17 V49 24 
V49 H1  H1  H 0 1 N N N -5.608 -1.380 17.316 5.188  -0.973 0.022  H1  V49 25 
V49 H2  H2  H 0 1 N N N -5.775 -1.078 15.719 6.266  0.315  0.012  H2  V49 26 
V49 H3  H3  H 0 1 N N N -1.715 9.291  11.454 -2.187 2.965  -0.032 H3  V49 27 
V49 H4  H4  H 0 1 N N N -0.376 10.666 13.102 -4.267 4.249  -0.036 H4  V49 28 
V49 H5  H5  H 0 1 N N N -0.130 9.896  15.475 -6.445 3.101  -0.017 H5  V49 29 
V49 H6  H6  H 0 1 N N N -1.244 7.804  16.252 -6.542 0.647  0.005  H6  V49 30 
# 
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 
V49 S15 C16 SING N N 1  
V49 S15 C2  SING N N 2  
V49 N20 C16 DOUB Y N 3  
V49 N20 C19 SING Y N 4  
V49 C21 C19 DOUB Y N 5  
V49 C21 C22 SING Y N 6  
V49 F13 C3  SING N N 7  
V49 C16 S17 SING Y N 8  
V49 C19 C18 SING Y N 9  
V49 C22 C23 DOUB Y N 10 
V49 C2  C3  DOUB Y N 11 
V49 C2  C1  SING Y N 12 
V49 C3  C4  SING Y N 13 
V49 C18 S17 SING Y N 14 
V49 C18 C24 DOUB Y N 15 
V49 C1  F11 SING N N 16 
V49 C1  C6  DOUB Y N 17 
V49 F14 C4  SING N N 18 
V49 C4  C5  DOUB Y N 19 
V49 C23 C24 SING Y N 20 
V49 C6  C5  SING Y N 21 
V49 C6  F12 SING N N 22 
V49 C5  S7  SING N N 23 
V49 N10 S7  SING N N 24 
V49 O8  S7  DOUB N N 25 
V49 S7  O9  DOUB N N 26 
V49 N10 H1  SING N N 27 
V49 N10 H2  SING N N 28 
V49 C21 H3  SING N N 29 
V49 C22 H4  SING N N 30 
V49 C23 H5  SING N N 31 
V49 C24 H6  SING N N 32 
# 
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 
V49 InChI            InChI                1.03  "InChI=1S/C13H6F4N2O2S3/c14-7-9(16)12(24(18,20)21)10(17)8(15)11(7)23-13-19-5-3-1-2-4-6(5)22-13/h1-4H,(H2,18,20,21)" 
V49 InChIKey         InChI                1.03  YVWIZEXTHJMGAV-UHFFFAOYSA-N                                                                                         
V49 SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)c(F)c1F"                                                                    
V49 SMILES           CACTVS               3.385 "N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)c(F)c1F"                                                                    
V49 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)nc(s2)Sc3c(c(c(c(c3F)F)S(=O)(=O)N)F)F"                                                                  
V49 SMILES           "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)nc(s2)Sc3c(c(c(c(c3F)F)S(=O)(=O)N)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 
V49 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)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 
V49 "Create component" 2016-07-27 EBI  
V49 "Initial release"  2017-08-16 RCSB 
# 
