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 #