data_GGK
# 
_chem_comp.id                                    GGK 
_chem_comp.name                                  "4-[3-(methylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 F3 N2 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-17 
_chem_comp.pdbx_modified_date                    2018-12-21 
_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                        384.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GGK 
_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        6HO6 
_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 
GGK C4  C1  C 0 1 N N N 7.969  27.278 3.954 -2.394 -0.153 0.569  C4  GGK 1  
GGK C5  C2  C 0 1 Y N N 9.372  27.473 3.630 -1.062 -0.657 0.420  C5  GGK 2  
GGK C6  C3  C 0 1 Y N N 9.731  27.374 2.317 -0.706 -1.369 -0.726 C6  GGK 3  
GGK C11 C4  C 0 1 N N N 15.694 29.520 3.162 4.283  0.205  -0.136 C11 GGK 4  
GGK C7  C5  C 0 1 Y N N 11.011 27.503 1.860 0.579  -1.852 -0.863 C7  GGK 5  
GGK C8  C6  C 0 1 Y N N 12.049 27.689 2.709 1.514  -1.631 0.132  C8  GGK 6  
GGK C9  C7  C 0 1 Y N N 11.725 27.779 4.082 1.168  -0.926 1.271  C9  GGK 7  
GGK C10 C8  C 0 1 Y N N 10.389 27.644 4.509 -0.112 -0.432 1.417  C10 GGK 8  
GGK C12 C9  C 0 1 N N N 16.241 30.711 2.369 5.409  0.952  -0.854 C12 GGK 9  
GGK C13 C10 C 0 1 N N N 16.770 30.149 1.102 5.661  2.288  -0.153 C13 GGK 10 
GGK N1  N1  N 0 1 N N N 4.609  26.844 3.013 -5.651 0.410  -0.331 N1  GGK 11 
GGK N2  N2  N 0 1 N N N 14.355 29.338 2.701 4.041  -1.075 -0.807 N2  GGK 12 
GGK C3  C11 C 0 1 N N N 6.807  26.999 4.069 -3.486 0.260  0.691  C3  GGK 13 
GGK C1  C12 C 0 1 N N N 2.774  28.674 1.717 -7.626 2.302  -0.099 C1  GGK 14 
GGK S1  S1  S 0 1 N N N 3.653  28.307 3.231 -7.302 0.526  -0.282 S1  GGK 15 
GGK O1  O1  O 0 1 N N N 4.484  29.480 3.602 -7.723 0.072  -1.561 O1  GGK 16 
GGK O2  O2  O 0 1 N N N 2.608  28.028 4.263 -7.668 -0.172 0.900  O2  GGK 17 
GGK C2  C13 C 0 1 N N N 5.379  26.550 4.217 -4.856 0.778  0.844  C2  GGK 18 
GGK S2  S2  S 0 1 N N N 13.695 27.786 2.123 3.153  -2.251 -0.051 S2  GGK 19 
GGK O3  O3  O 0 1 N N N 14.310 26.548 2.608 3.684  -2.374 1.262  O3  GGK 20 
GGK O4  O4  O 0 1 N N N 13.547 27.938 0.707 3.071  -3.339 -0.961 O4  GGK 21 
GGK F1  F1  F 0 1 N N N 16.816 28.829 1.241 6.029  2.056  1.176  F1  GGK 22 
GGK F2  F2  F 0 1 N N N 15.927 30.338 0.126 6.690  2.971  -0.810 F2  GGK 23 
GGK F3  F3  F 0 1 N N N 17.985 30.584 0.894 4.494  3.060  -0.186 F3  GGK 24 
GGK H1  H1  H 0 1 N N N 8.953  27.181 1.593 -1.435 -1.543 -1.503 H1  GGK 25 
GGK H2  H2  H 0 1 N N N 16.294 28.619 2.966 4.569  0.023  0.900  H2  GGK 26 
GGK H3  H3  H 0 1 N N N 15.703 29.739 4.240 3.374  0.805  -0.162 H3  GGK 27 
GGK H4  H4  H 0 1 N N N 11.200 27.456 0.798 0.856  -2.404 -1.750 H4  GGK 28 
GGK H5  H5  H 0 1 N N N 12.506 27.952 4.808 1.902  -0.757 2.044  H5  GGK 29 
GGK H6  H6  H 0 1 N N N 10.170 27.678 5.566 -0.380 0.123  2.304  H6  GGK 30 
GGK H7  H7  H 0 1 N N N 17.045 31.208 2.932 6.318  0.351  -0.828 H7  GGK 31 
GGK H8  H8  H 0 1 N N N 15.438 31.433 2.161 5.122  1.133  -1.890 H8  GGK 32 
GGK H9  H9  H 0 1 N N N 3.997  26.077 2.819 -5.210 0.099  -1.137 H9  GGK 33 
GGK H10 H10 H 0 1 N N N 14.241 29.979 1.942 4.401  -1.234 -1.693 H10 GGK 34 
GGK H11 H11 H 0 1 N N N 2.176  29.588 1.852 -7.205 2.837  -0.950 H11 GGK 35 
GGK H12 H12 H 0 1 N N N 3.496  28.825 0.901 -8.701 2.473  -0.058 H12 GGK 36 
GGK H13 H13 H 0 1 N N N 2.109  27.834 1.467 -7.165 2.662  0.821  H13 GGK 37 
GGK H14 H14 H 0 1 N N N 4.924  27.073 5.071 -4.825 1.863  0.937  H14 GGK 38 
GGK H15 H15 H 0 1 N N N 5.360  25.465 4.400 -5.308 0.349  1.738  H15 GGK 39 
# 
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 
GGK F2  C13 SING N N 1  
GGK O4  S2  DOUB N N 2  
GGK F3  C13 SING N N 3  
GGK C13 F1  SING N N 4  
GGK C13 C12 SING N N 5  
GGK C1  S1  SING N N 6  
GGK C7  C6  DOUB Y N 7  
GGK C7  C8  SING Y N 8  
GGK S2  O3  DOUB N N 9  
GGK S2  N2  SING N N 10 
GGK S2  C8  SING N N 11 
GGK C6  C5  SING Y N 12 
GGK C12 C11 SING N N 13 
GGK N2  C11 SING N N 14 
GGK C8  C9  DOUB Y N 15 
GGK N1  S1  SING N N 16 
GGK N1  C2  SING N N 17 
GGK S1  O1  DOUB N N 18 
GGK S1  O2  DOUB N N 19 
GGK C5  C4  SING N N 20 
GGK C5  C10 DOUB Y N 21 
GGK C4  C3  TRIP N N 22 
GGK C3  C2  SING N N 23 
GGK C9  C10 SING Y N 24 
GGK C6  H1  SING N N 25 
GGK C11 H2  SING N N 26 
GGK C11 H3  SING N N 27 
GGK C7  H4  SING N N 28 
GGK C9  H5  SING N N 29 
GGK C10 H6  SING N N 30 
GGK C12 H7  SING N N 31 
GGK C12 H8  SING N N 32 
GGK N1  H9  SING N N 33 
GGK N2  H10 SING N N 34 
GGK C1  H11 SING N N 35 
GGK C1  H12 SING N N 36 
GGK C1  H13 SING N N 37 
GGK C2  H14 SING N N 38 
GGK C2  H15 SING N N 39 
# 
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 
GGK InChI            InChI                1.03  "InChI=1S/C13H15F3N2O4S2/c1-23(19,20)17-9-2-3-11-4-6-12(7-5-11)24(21,22)18-10-8-13(14,15)16/h4-7,17-18H,8-10H2,1H3" 
GGK InChIKey         InChI                1.03  KTWYMVDMYCUUFA-UHFFFAOYSA-N                                                                                         
GGK SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)NCC#Cc1ccc(cc1)[S](=O)(=O)NCCC(F)(F)F"                                                                 
GGK SMILES           CACTVS               3.385 "C[S](=O)(=O)NCC#Cc1ccc(cc1)[S](=O)(=O)NCCC(F)(F)F"                                                                 
GGK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCC#Cc1ccc(cc1)S(=O)(=O)NCCC(F)(F)F"                                                                     
GGK SMILES           "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCC#Cc1ccc(cc1)S(=O)(=O)NCCC(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 
GGK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[3-(methylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]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 
GGK "Create component" 2018-09-17 RCSB 
GGK "Initial release"  2018-12-26 RCSB 
# 
