data_GG8 # _chem_comp.id GG8 _chem_comp.name "~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 F3 N O2 S" _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 253.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GG8 _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 6HO8 _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 GG8 C4 C1 C 0 1 Y N N -28.074 12.034 -5.526 -2.187 0.023 0.055 C4 GG8 1 GG8 C5 C2 C 0 1 Y N N -27.785 10.818 -6.155 -2.053 0.972 1.051 C5 GG8 2 GG8 C6 C3 C 0 1 Y N N -27.872 9.629 -5.458 -2.751 2.163 0.970 C6 GG8 3 GG8 C7 C4 C 0 1 Y N N -28.196 9.632 -4.123 -3.582 2.404 -0.108 C7 GG8 4 GG8 C8 C5 C 0 1 Y N N -28.512 10.827 -3.478 -3.715 1.455 -1.104 C8 GG8 5 GG8 C9 C6 C 0 1 Y N N -28.437 12.044 -4.180 -3.019 0.264 -1.022 C9 GG8 6 GG8 N1 N1 N 0 1 N N N -29.583 14.282 -6.170 0.163 -1.252 -0.600 N1 GG8 7 GG8 C3 C7 C 0 1 N N N -29.541 15.453 -5.267 1.129 -0.300 -0.044 C3 GG8 8 GG8 F1 F1 F 0 1 N N N -30.617 18.415 -7.202 3.602 0.276 1.279 F1 GG8 9 GG8 C1 C8 C 0 1 N N N -30.574 17.095 -6.991 3.507 0.462 -0.104 C1 GG8 10 GG8 F2 F2 F 0 1 N N N -30.375 16.464 -8.119 3.082 1.767 -0.371 F2 GG8 11 GG8 F3 F3 F 0 1 N N N -31.749 16.739 -6.484 4.760 0.250 -0.690 F3 GG8 12 GG8 C2 C9 C 0 1 N N N -29.392 16.748 -6.075 2.499 -0.532 -0.684 C2 GG8 13 GG8 S1 S1 S 0 1 N N N -28.045 13.579 -6.439 -1.291 -1.491 0.155 S1 GG8 14 GG8 O1 O1 O 0 1 N N N -26.949 14.439 -5.913 -1.000 -1.695 1.531 O1 GG8 15 GG8 O2 O2 O 0 1 N N N -27.847 13.133 -7.831 -2.004 -2.432 -0.636 O2 GG8 16 GG8 H1 H1 H 0 1 N N N -27.491 10.809 -7.194 -1.403 0.784 1.893 H1 GG8 17 GG8 H2 H2 H 0 1 N N N -27.685 8.694 -5.964 -2.647 2.904 1.749 H2 GG8 18 GG8 H3 H3 H 0 1 N N N -28.206 8.704 -3.570 -4.128 3.334 -0.171 H3 GG8 19 GG8 H4 H4 H 0 1 N N N -28.814 10.818 -2.441 -4.365 1.644 -1.946 H4 GG8 20 GG8 H5 H5 H 0 1 N N N -28.658 12.976 -3.681 -3.123 -0.477 -1.800 H5 GG8 21 GG8 H6 H6 H 0 1 N N N -29.957 14.573 -7.050 0.375 -1.741 -1.410 H6 GG8 22 GG8 H7 H7 H 0 1 N N N -30.473 15.495 -4.684 0.798 0.717 -0.252 H7 GG8 23 GG8 H8 H8 H 0 1 N N N -28.685 15.352 -4.583 1.202 -0.445 1.034 H8 GG8 24 GG8 H9 H9 H 0 1 N N N -28.493 16.655 -6.702 2.830 -1.549 -0.476 H9 GG8 25 GG8 H10 H10 H 0 1 N N N -29.259 17.577 -5.365 2.425 -0.387 -1.762 H10 GG8 26 # 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 GG8 F2 C1 SING N N 1 GG8 O2 S1 DOUB N N 2 GG8 F1 C1 SING N N 3 GG8 C1 F3 SING N N 4 GG8 C1 C2 SING N N 5 GG8 S1 N1 SING N N 6 GG8 S1 O1 DOUB N N 7 GG8 S1 C4 SING N N 8 GG8 N1 C3 SING N N 9 GG8 C5 C4 DOUB Y N 10 GG8 C5 C6 SING Y N 11 GG8 C2 C3 SING N N 12 GG8 C4 C9 SING Y N 13 GG8 C6 C7 DOUB Y N 14 GG8 C9 C8 DOUB Y N 15 GG8 C7 C8 SING Y N 16 GG8 C5 H1 SING N N 17 GG8 C6 H2 SING N N 18 GG8 C7 H3 SING N N 19 GG8 C8 H4 SING N N 20 GG8 C9 H5 SING N N 21 GG8 N1 H6 SING N N 22 GG8 C3 H7 SING N N 23 GG8 C3 H8 SING N N 24 GG8 C2 H9 SING N N 25 GG8 C2 H10 SING N N 26 # 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 GG8 InChI InChI 1.03 "InChI=1S/C9H10F3NO2S/c10-9(11,12)6-7-13-16(14,15)8-4-2-1-3-5-8/h1-5,13H,6-7H2" GG8 InChIKey InChI 1.03 PCTNYPUVXBXHOS-UHFFFAOYSA-N GG8 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CCN[S](=O)(=O)c1ccccc1" GG8 SMILES CACTVS 3.385 "FC(F)(F)CCN[S](=O)(=O)c1ccccc1" GG8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCCC(F)(F)F" GG8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(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 GG8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{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 GG8 "Create component" 2018-09-17 RCSB GG8 "Initial release" 2018-12-26 RCSB #