data_O6W # _chem_comp.id O6W _chem_comp.name "4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 F3 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-17 _chem_comp.pdbx_modified_date 2020-04-03 _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 318.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O6W _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 6Y2J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O6W C20 C1 C 0 1 Y N N 13.854 61.519 3.420 -1.998 -0.892 -1.185 C20 O6W 1 O6W C22 C2 C 0 1 Y N N 14.833 61.116 2.563 -2.939 -0.029 -1.653 C22 O6W 2 O6W C24 C3 C 0 1 Y N N 16.152 60.893 3.027 -3.798 0.621 -0.752 C24 O6W 3 O6W C28 C4 C 0 1 Y N N 18.699 60.461 3.958 -5.474 1.888 0.996 C28 O6W 4 O6W F01 F1 F 0 1 N N N 11.700 58.200 10.856 5.477 0.352 0.526 F01 O6W 5 O6W C02 C5 C 0 1 N N N 12.645 58.395 9.953 4.665 1.370 0.016 C02 O6W 6 O6W F03 F2 F 0 1 N N N 12.336 57.612 8.920 5.152 2.612 0.438 F03 O6W 7 O6W F04 F3 F 0 1 N N N 13.772 57.920 10.464 4.673 1.318 -1.382 F04 O6W 8 O6W C05 C6 C 0 1 N N N 12.766 59.833 9.655 3.234 1.184 0.524 C05 O6W 9 O6W C08 C7 C 0 1 N N N 13.164 60.114 8.225 2.701 -0.174 0.062 C08 O6W 10 O6W C11 C8 C 0 1 N N N 14.074 61.321 8.185 1.270 -0.360 0.571 C11 O6W 11 O6W S14 S1 S 0 1 N N N 13.374 62.622 7.178 0.638 -1.970 0.023 S14 O6W 12 O6W O15 O1 O 0 1 N N N 14.364 63.653 7.102 0.455 -1.980 -1.386 O15 O6W 13 O6W O16 O2 O 0 1 N N N 12.100 62.937 7.750 1.326 -3.025 0.680 O16 O6W 14 O6W N17 N1 N 0 1 N N N 13.086 62.151 5.667 -0.899 -2.040 0.635 N17 O6W 15 O6W C19 C9 C 0 1 Y N N 14.126 61.730 4.771 -1.870 -1.146 0.187 C19 O6W 16 O6W C25 C10 C 0 1 Y N N 17.225 60.461 2.209 -4.785 1.519 -1.186 C25 O6W 17 O6W N27 N2 N 0 1 Y N N 18.460 60.252 2.654 -5.568 2.105 -0.310 N27 O6W 18 O6W C30 C11 C 0 1 Y N N 17.754 60.869 4.849 -4.551 1.035 1.518 C30 O6W 19 O6W C32 C12 C 0 1 Y N N 16.436 61.101 4.394 -3.674 0.369 0.640 C32 O6W 20 O6W C33 C13 C 0 1 Y N N 15.403 61.522 5.251 -2.694 -0.519 1.099 C33 O6W 21 O6W H1 H1 H 0 1 N N N 12.853 61.677 3.048 -1.342 -1.393 -1.882 H1 O6W 22 O6W H2 H2 H 0 1 N N N 14.601 60.965 1.519 -3.025 0.156 -2.713 H2 O6W 23 O6W H3 H3 H 0 1 N N N 19.702 60.295 4.323 -6.149 2.403 1.663 H3 O6W 24 O6W H4 H4 H 0 1 N N N 13.527 60.265 10.321 3.227 1.225 1.614 H4 O6W 25 O6W H5 H5 H 0 1 N N N 11.795 60.313 9.848 2.601 1.977 0.127 H5 O6W 26 O6W H6 H6 H 0 1 N N N 12.263 60.313 7.626 2.707 -0.215 -1.027 H6 O6W 27 O6W H7 H7 H 0 1 N N N 13.693 59.242 7.813 3.334 -0.967 0.460 H7 O6W 28 O6W H8 H8 H 0 1 N N N 15.046 61.024 7.764 1.263 -0.319 1.660 H8 O6W 29 O6W H9 H9 H 0 1 N N N 14.217 61.697 9.209 0.637 0.433 0.174 H9 O6W 30 O6W H10 H10 H 0 1 N N N 12.631 62.921 5.220 -1.124 -2.704 1.306 H10 O6W 31 O6W H11 H11 H 0 1 N N N 17.028 60.291 1.161 -4.900 1.729 -2.239 H11 O6W 32 O6W H12 H12 H 0 1 N N N 18.008 61.013 5.889 -4.491 0.873 2.584 H12 O6W 33 O6W H13 H13 H 0 1 N N N 15.612 61.685 6.298 -2.590 -0.718 2.155 H13 O6W 34 # # 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 O6W C25 N27 DOUB Y N 1 O6W C25 C24 SING Y N 2 O6W C22 C24 DOUB Y N 3 O6W C22 C20 SING Y N 4 O6W N27 C28 SING Y N 5 O6W C24 C32 SING Y N 6 O6W C20 C19 DOUB Y N 7 O6W C28 C30 DOUB Y N 8 O6W C32 C30 SING Y N 9 O6W C32 C33 DOUB Y N 10 O6W C19 C33 SING Y N 11 O6W C19 N17 SING N N 12 O6W N17 S14 SING N N 13 O6W O15 S14 DOUB N N 14 O6W S14 O16 DOUB N N 15 O6W S14 C11 SING N N 16 O6W C11 C08 SING N N 17 O6W C08 C05 SING N N 18 O6W F03 C02 SING N N 19 O6W C05 C02 SING N N 20 O6W C02 F04 SING N N 21 O6W C02 F01 SING N N 22 O6W C20 H1 SING N N 23 O6W C22 H2 SING N N 24 O6W C28 H3 SING N N 25 O6W C05 H4 SING N N 26 O6W C05 H5 SING N N 27 O6W C08 H6 SING N N 28 O6W C08 H7 SING N N 29 O6W C11 H8 SING N N 30 O6W C11 H9 SING N N 31 O6W N17 H10 SING N N 32 O6W C25 H11 SING N N 33 O6W C30 H12 SING N N 34 O6W C33 H13 SING N N 35 # # 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 O6W InChI InChI 1.03 "InChI=1S/C13H13F3N2O2S/c14-13(15,16)5-1-7-21(19,20)18-12-3-2-11-9-17-6-4-10(11)8-12/h2-4,6,8-9,18H,1,5,7H2" O6W InChIKey InChI 1.03 MPUJMWAAXOTDHM-UHFFFAOYSA-N O6W SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CCC[S](=O)(=O)Nc1ccc2cnccc2c1" O6W SMILES CACTVS 3.385 "FC(F)(F)CCC[S](=O)(=O)Nc1ccc2cnccc2c1" O6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2cnccc2cc1NS(=O)(=O)CCCC(F)(F)F" O6W SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2cnccc2cc1NS(=O)(=O)CCCC(F)(F)F" # _pdbx_chem_comp_identifier.comp_id O6W _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 "4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-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 O6W "Create component" 2020-02-17 PDBE O6W "Initial release" 2020-04-08 RCSB ##