data_KPQ # _chem_comp.id KPQ _chem_comp.name "1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H2 F9 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 2019-06-13 _chem_comp.pdbx_modified_date 2020-05-29 _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 299.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KPQ _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 6RZX _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 KPQ C2 C1 C 0 1 N N N -0.418 5.804 84.733 1.427 -0.564 -0.000 C2 KPQ 1 KPQ F8 F1 F 0 1 N N N -1.486 7.766 85.480 2.640 1.153 1.142 F8 KPQ 2 KPQ C3 C2 C 0 1 N N N -1.011 7.178 84.422 2.657 0.346 -0.000 C3 KPQ 3 KPQ F6 F2 F 0 1 N N N -1.949 7.096 83.523 3.816 -0.437 -0.000 F6 KPQ 4 KPQ F7 F3 F 0 1 N N N -0.102 7.972 83.911 2.640 1.153 -1.142 F7 KPQ 5 KPQ F4 F4 F 0 1 N N N 0.017 5.255 83.627 1.444 -1.372 -1.142 F4 KPQ 6 KPQ F5 F5 F 0 1 N N N 0.625 6.002 85.528 1.444 -1.372 1.142 F5 KPQ 7 KPQ C1 C3 C 0 1 N N N -1.392 4.817 85.419 0.159 0.292 -0.000 C1 KPQ 8 KPQ F2 F6 F 0 1 N N N -1.710 5.313 86.604 0.142 1.100 1.142 F2 KPQ 9 KPQ F3 F7 F 0 1 N N N -2.498 4.777 84.680 0.142 1.100 -1.142 F3 KPQ 10 KPQ C C4 C 0 1 N N N -0.872 3.339 85.619 -1.071 -0.618 0.000 C KPQ 11 KPQ F F8 F 0 1 N N N -0.905 2.781 84.399 -1.054 -1.425 -1.142 F KPQ 12 KPQ F1 F9 F 0 1 N N N 0.424 3.414 86.008 -1.054 -1.425 1.142 F1 KPQ 13 KPQ S S1 S 0 1 N N N -1.802 2.340 86.803 -2.574 0.398 0.000 S KPQ 14 KPQ O O1 O 0 1 N N N -1.259 2.745 88.075 -2.713 1.083 1.237 O KPQ 15 KPQ O1 O2 O 0 1 N N N -3.173 2.650 86.514 -2.713 1.083 -1.237 O1 KPQ 16 KPQ N N1 N 0 1 N N N -1.467 0.895 86.424 -3.814 -0.700 0.000 N KPQ 17 KPQ H1 H1 H 0 1 N N N -1.947 0.269 87.038 -3.620 -1.651 0.000 H1 KPQ 18 KPQ H2 H2 H 0 1 N N N -1.754 0.723 85.482 -4.734 -0.393 0.000 H2 KPQ 19 # # 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 KPQ F6 C3 SING N N 1 KPQ F4 C2 SING N N 2 KPQ F7 C3 SING N N 3 KPQ F C SING N N 4 KPQ C3 C2 SING N N 5 KPQ C3 F8 SING N N 6 KPQ F3 C1 SING N N 7 KPQ C2 C1 SING N N 8 KPQ C2 F5 SING N N 9 KPQ C1 C SING N N 10 KPQ C1 F2 SING N N 11 KPQ C F1 SING N N 12 KPQ C S SING N N 13 KPQ N S SING N N 14 KPQ O1 S DOUB N N 15 KPQ S O DOUB N N 16 KPQ N H1 SING N N 17 KPQ N H2 SING N N 18 # # 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 KPQ InChI InChI 1.03 "InChI=1S/C4H2F9NO2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)" KPQ InChIKey InChI 1.03 FUVKFLJWBHVMHX-UHFFFAOYSA-N KPQ SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" KPQ SMILES CACTVS 3.385 "N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" KPQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(C(C(F)(F)S(=O)(=O)N)(F)F)(C(F)(F)F)(F)F" KPQ SMILES "OpenEye OEToolkits" 2.0.7 "C(C(C(F)(F)S(=O)(=O)N)(F)F)(C(F)(F)F)(F)F" # _pdbx_chem_comp_identifier.comp_id KPQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KPQ "Create component" 2019-06-13 EBI KPQ "Initial release" 2020-06-03 RCSB ##