data_T13
# 
_chem_comp.id                                    T13 
_chem_comp.name                                  "2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H7 F6 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-05-28 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        371.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T13 
_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        3HKE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
T13 CAA  CAA  C 0 1 N N N N N N 114.064 94.004 3.231 5.242  -1.715 1.046  CAA  T13 1  
T13 OAN  OAN  O 0 1 N N N N N N 115.296 93.304 3.272 4.694  -1.426 -0.242 OAN  T13 2  
T13 CAV  CAV  C 0 1 Y N N N N N 115.394 92.673 4.468 3.676  -0.525 -0.292 CAV  T13 3  
T13 CAP  CAP  C 0 1 Y N N N N N 116.345 93.136 5.353 3.097  -0.198 -1.511 CAP  T13 4  
T13 CAL  CAL  C 0 1 Y N N N N N 116.484 92.509 6.592 2.062  0.718  -1.561 CAL  T13 5  
T13 FAD  FAD  F 0 1 N N N N N N 117.103 94.180 4.979 3.544  -0.775 -2.648 FAD  T13 6  
T13 CAK  CAK  C 0 1 Y N N N N N 114.580 91.580 4.815 3.214  0.063  0.875  CAK  T13 7  
T13 CAJ  CAJ  C 0 1 Y N N N N N 114.705 90.936 6.053 2.180  0.979  0.826  CAJ  T13 8  
T13 CAO  CAO  C 0 1 Y N N N N N 115.670 91.413 6.936 1.603  1.310  -0.393 CAO  T13 9  
T13 NAM  NAM  N 0 1 N N N N N N 115.818 90.852 8.127 0.556  2.238  -0.442 NAM  T13 10 
T13 SAX  SAX  S 0 1 N N N N N N 116.216 89.297 8.351 -0.700 2.127  0.631  SAX  T13 11 
T13 OAB  OAB  O 0 1 N N N N N N 114.970 88.602 8.793 -0.117 2.050  1.925  OAB  T13 12 
T13 OAC  OAC  O 0 1 N N N N N N 117.340 89.186 9.382 -1.635 3.130  0.259  OAC  T13 13 
T13 CAW  CAW  C 0 1 Y N N N N N 116.714 88.516 6.880 -1.492 0.578  0.349  CAW  T13 14 
T13 CAT  CAT  C 0 1 Y N N N N N 117.889 88.885 6.194 -1.155 -0.521 1.119  CAT  T13 15 
T13 FAH  FAH  F 0 1 N N N N N N 118.724 89.874 6.603 -0.219 -0.407 2.087  FAH  T13 16 
T13 CAR  CAR  C 0 1 Y N N N N N 118.231 88.217 5.028 -1.778 -1.740 0.898  CAR  T13 17 
T13 FAF  FAF  F 0 1 N N N N N N 119.365 88.614 4.401 -1.449 -2.812 1.651  FAF  T13 18 
T13 CAQ  CAQ  C 0 1 Y N N N N N 117.410 87.173 4.554 -2.738 -1.857 -0.094 CAQ  T13 19 
T13 FAE  FAE  F 0 1 N N N N N N 117.736 86.518 3.422 -3.346 -3.044 -0.310 FAE  T13 20 
T13 CAS  CAS  C 0 1 Y N N N N N 116.246 86.799 5.244 -3.074 -0.755 -0.865 CAS  T13 21 
T13 FAG  FAG  F 0 1 N N N N N N 115.454 85.789 4.804 -4.010 -0.868 -1.832 FAG  T13 22 
T13 CAU  CAU  C 0 1 Y N N N N N 115.908 87.481 6.403 -2.455 0.464  -0.638 CAU  T13 23 
T13 FAI  FAI  F 0 1 N N N N N N 114.803 87.127 7.071 -2.787 1.539  -1.386 FAI  T13 24 
T13 HAA  HAA  H 0 1 N N N N N N 113.710 94.185 4.257 5.640  -0.800 1.484  HAA  T13 25 
T13 HAAA HAAA H 0 0 N N N N N N 114.206 94.966 2.717 4.462  -2.118 1.691  HAAA T13 26 
T13 HAAB HAAB H 0 0 N N N N N N 113.319 93.404 2.688 6.043  -2.447 0.943  HAAB T13 27 
T13 HAL  HAL  H 0 1 N N N N N N 117.223 92.868 7.293 1.611  0.972  -2.509 HAL  T13 28 
T13 HAK  HAK  H 0 1 N N N N N N 113.841 91.229 4.110 3.661  -0.194 1.824  HAK  T13 29 
T13 HAJ  HAJ  H 0 1 N N N N N N 114.075 90.099 6.313 1.820  1.436  1.736  HAJ  T13 30 
T13 HNAM HNAM H 0 0 N N N N N N 116.551 91.371 8.567 0.567  2.945  -1.105 HNAM T13 31 
# 
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 
T13 CAA OAN  SING N N 1  
T13 OAN CAV  SING N N 2  
T13 CAV CAP  DOUB Y N 3  
T13 CAV CAK  SING Y N 4  
T13 CAP CAL  SING Y N 5  
T13 CAP FAD  SING N N 6  
T13 CAL CAO  DOUB Y N 7  
T13 CAK CAJ  DOUB Y N 8  
T13 CAJ CAO  SING Y N 9  
T13 CAO NAM  SING N N 10 
T13 NAM SAX  SING N N 11 
T13 SAX OAB  DOUB N N 12 
T13 SAX OAC  DOUB N N 13 
T13 SAX CAW  SING N N 14 
T13 CAW CAT  DOUB Y N 15 
T13 CAW CAU  SING Y N 16 
T13 CAT FAH  SING N N 17 
T13 CAT CAR  SING Y N 18 
T13 CAR FAF  SING N N 19 
T13 CAR CAQ  DOUB Y N 20 
T13 CAQ FAE  SING N N 21 
T13 CAQ CAS  SING Y N 22 
T13 CAS FAG  SING N N 23 
T13 CAS CAU  DOUB Y N 24 
T13 CAU FAI  SING N N 25 
T13 CAA HAA  SING N N 26 
T13 CAA HAAA SING N N 27 
T13 CAA HAAB SING N N 28 
T13 CAL HAL  SING N N 29 
T13 CAK HAK  SING N N 30 
T13 CAJ HAJ  SING N N 31 
T13 NAM HNAM 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 
T13 SMILES           ACDLabs              10.04 "Fc1cc(ccc1OC)NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F"                                                           
T13 SMILES_CANONICAL CACTVS               3.341 "COc1ccc(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F"                                                         
T13 SMILES           CACTVS               3.341 "COc1ccc(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F"                                                         
T13 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1F)NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F"                                                           
T13 SMILES           "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1F)NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F"                                                           
T13 InChI            InChI                1.03  "InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3" 
T13 InChIKey         InChI                1.03  ROZCIVXTLACYNY-UHFFFAOYSA-N                                                                              
# 
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 
T13 "SYSTEMATIC NAME" ACDLabs              10.04 "2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide"  
T13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxy-phenyl)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 
T13 "Create component"     2009-05-28 PDBJ 
T13 "Modify aromatic_flag" 2011-06-04 RCSB 
T13 "Modify descriptor"    2011-06-04 RCSB 
T13 "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            T13 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CAQ 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
