data_8FC # _chem_comp.id 8FC _chem_comp.name "~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-23 _chem_comp.pdbx_modified_date 2018-04-27 _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 399.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8FC _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 5XHY _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 8FC C10 C1 C 0 1 N N N -13.690 -5.458 -0.301 -4.150 0.064 -0.627 C10 8FC 1 8FC C13 C2 C 0 1 N N N -13.960 -8.060 -0.549 -4.313 -1.241 1.474 C13 8FC 2 8FC C15 C3 C 0 1 Y N N -8.206 -7.598 3.574 3.353 -0.113 -0.040 C15 8FC 3 8FC C17 C4 C 0 1 Y N N -9.341 -7.054 5.878 4.299 1.989 0.607 C17 8FC 4 8FC C20 C5 C 0 1 Y N N -7.678 -6.193 3.483 2.883 0.457 -1.208 C20 8FC 5 8FC C21 C6 C 0 1 N N N -9.069 -4.625 6.855 4.087 4.017 -0.845 C21 8FC 6 8FC C22 C7 C 0 1 N N N -12.323 -3.787 -1.299 -3.279 -0.469 -2.852 C22 8FC 7 8FC C24 C8 C 0 1 N N N -13.567 -8.394 3.401 -1.059 2.504 1.528 C24 8FC 8 8FC C01 C9 C 0 1 Y N N -8.803 -6.463 -0.657 0.155 -1.938 -0.812 C01 8FC 9 8FC C02 C10 C 0 1 Y N N -8.948 -7.479 0.341 0.419 -1.516 0.484 C02 8FC 10 8FC C03 C11 C 0 1 Y N N -10.221 -7.744 1.038 -0.495 -0.714 1.155 C03 8FC 11 8FC C04 C12 C 0 1 Y N N -11.462 -6.869 0.680 -1.673 -0.335 0.530 C04 8FC 12 8FC C05 C13 C 0 1 Y N N -11.341 -5.938 -0.278 -1.934 -0.764 -0.771 C05 8FC 13 8FC C06 C14 C 0 1 Y N N -9.975 -5.654 -0.993 -1.020 -1.563 -1.438 C06 8FC 14 8FC N07 N1 N 0 1 N N N -7.844 -8.267 0.713 1.606 -1.899 1.115 N07 8FC 15 8FC N08 N2 N 0 1 N N N -12.812 -7.078 1.317 -2.592 0.475 1.200 N08 8FC 16 8FC C09 C15 C 0 1 N N N -13.758 -6.899 0.432 -3.977 0.123 0.869 C09 8FC 17 8FC N11 N3 N 0 1 N N N -12.505 -5.050 -0.641 -3.134 -0.384 -1.397 N11 8FC 18 8FC O12 O1 O 0 1 N N N -14.704 -4.831 -0.517 -5.196 0.409 -1.135 O12 8FC 19 8FC C14 C16 C 0 1 N N N -13.080 -7.107 2.752 -2.332 1.897 0.936 C14 8FC 20 8FC C16 C17 C 0 1 Y N N -9.032 -8.039 4.767 4.061 0.653 0.868 C16 8FC 21 8FC C18 C18 C 0 1 Y N N -8.796 -5.642 5.770 3.829 2.560 -0.561 C18 8FC 22 8FC C19 C19 C 0 1 Y N N -7.965 -5.203 4.588 3.121 1.794 -1.469 C19 8FC 23 8FC C23 C20 C 0 1 N N N -12.169 -7.886 3.687 -1.153 2.241 0.024 C23 8FC 24 8FC C25 C21 C 0 1 N N N -15.148 -6.843 1.012 -4.919 1.181 1.447 C25 8FC 25 8FC S26 S1 S 0 1 N N N -7.830 -8.769 2.290 3.043 -1.815 0.296 S26 8FC 26 8FC O27 O2 O 0 1 N N N -6.501 -9.219 2.549 2.826 -2.439 -0.961 O27 8FC 27 8FC O28 O3 O 0 1 N N N -8.602 -9.963 2.535 4.050 -2.233 1.208 O28 8FC 28 8FC H1 H1 H 0 1 N N N -13.998 -9.008 0.007 -3.645 -1.997 1.059 H1 8FC 29 8FC H2 H2 H 0 1 N N N -14.904 -7.918 -1.096 -4.187 -1.200 2.556 H2 8FC 30 8FC H3 H3 H 0 1 N N N -13.123 -8.087 -1.263 -5.345 -1.499 1.237 H3 8FC 31 8FC H4 H4 H 0 1 N N N -9.937 -7.351 6.728 4.852 2.588 1.316 H4 8FC 32 8FC H5 H5 H 0 1 N N N -7.093 -5.891 2.627 2.331 -0.141 -1.917 H5 8FC 33 8FC H6 H6 H 0 1 N N N -9.997 -4.082 6.624 5.027 4.121 -1.388 H6 8FC 34 8FC H7 H7 H 0 1 N N N -9.176 -5.140 7.821 3.273 4.420 -1.448 H7 8FC 35 8FC H8 H8 H 0 1 N N N -8.232 -3.914 6.910 4.148 4.565 0.095 H8 8FC 36 8FC H9 H9 H 0 1 N N N -11.253 -3.629 -1.500 -4.274 -0.131 -3.138 H9 8FC 37 8FC H10 H10 H 0 1 N N N -12.879 -3.785 -2.248 -2.529 0.162 -3.329 H10 8FC 38 8FC H11 H11 H 0 1 N N N -12.698 -2.980 -0.653 -3.141 -1.503 -3.171 H11 8FC 39 8FC H12 H12 H 0 1 N N N -14.337 -8.357 4.186 -1.105 3.541 1.862 H12 8FC 40 8FC H13 H13 H 0 1 N N N -13.709 -9.298 2.790 -0.414 1.849 2.114 H13 8FC 41 8FC H14 H14 H 0 1 N N N -7.855 -6.298 -1.148 0.868 -2.561 -1.333 H14 8FC 42 8FC H15 H15 H 0 1 N N N -10.292 -8.526 1.779 -0.288 -0.386 2.163 H15 8FC 43 8FC H16 H16 H 0 1 N N N -9.900 -4.867 -1.728 -1.224 -1.891 -2.446 H16 8FC 44 8FC H17 H17 H 0 1 N N N -7.835 -9.080 0.130 1.589 -2.215 2.032 H17 8FC 45 8FC H18 H18 H 0 1 N N N -13.502 -6.186 3.181 -3.215 2.533 0.880 H18 8FC 46 8FC H19 H19 H 0 1 N N N -9.400 -9.053 4.825 4.427 0.207 1.781 H19 8FC 47 8FC H20 H20 H 0 1 N N N -7.581 -4.195 4.533 2.755 2.239 -2.382 H20 8FC 48 8FC H21 H21 H 0 1 N N N -11.297 -8.422 3.284 -1.260 3.105 -0.632 H21 8FC 49 8FC H22 H22 H 0 1 N N N -11.924 -7.480 4.680 -0.570 1.413 -0.380 H22 8FC 50 8FC H23 H23 H 0 1 N N N -15.201 -6.041 1.763 -5.950 0.842 1.349 H23 8FC 51 8FC H24 H24 H 0 1 N N N -15.872 -6.641 0.209 -4.687 1.337 2.501 H24 8FC 52 8FC H25 H25 H 0 1 N N N -15.386 -7.806 1.487 -4.791 2.118 0.904 H25 8FC 53 # 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 8FC C22 N11 SING N N 1 8FC C06 C01 DOUB Y N 2 8FC C06 C05 SING Y N 3 8FC C01 C02 SING Y N 4 8FC N11 C10 SING N N 5 8FC N11 C05 SING N N 6 8FC C13 C09 SING N N 7 8FC O12 C10 DOUB N N 8 8FC C10 C09 SING N N 9 8FC C05 C04 DOUB Y N 10 8FC C02 N07 SING N N 11 8FC C02 C03 DOUB Y N 12 8FC C09 C25 SING N N 13 8FC C09 N08 SING N N 14 8FC C04 C03 SING Y N 15 8FC C04 N08 SING N N 16 8FC N07 S26 SING N N 17 8FC N08 C14 SING N N 18 8FC S26 O28 DOUB N N 19 8FC S26 O27 DOUB N N 20 8FC S26 C15 SING N N 21 8FC C14 C24 SING N N 22 8FC C14 C23 SING N N 23 8FC C24 C23 SING N N 24 8FC C20 C15 DOUB Y N 25 8FC C20 C19 SING Y N 26 8FC C15 C16 SING Y N 27 8FC C19 C18 DOUB Y N 28 8FC C16 C17 DOUB Y N 29 8FC C18 C17 SING Y N 30 8FC C18 C21 SING N N 31 8FC C13 H1 SING N N 32 8FC C13 H2 SING N N 33 8FC C13 H3 SING N N 34 8FC C17 H4 SING N N 35 8FC C20 H5 SING N N 36 8FC C21 H6 SING N N 37 8FC C21 H7 SING N N 38 8FC C21 H8 SING N N 39 8FC C22 H9 SING N N 40 8FC C22 H10 SING N N 41 8FC C22 H11 SING N N 42 8FC C24 H12 SING N N 43 8FC C24 H13 SING N N 44 8FC C01 H14 SING N N 45 8FC C03 H15 SING N N 46 8FC C06 H16 SING N N 47 8FC N07 H17 SING N N 48 8FC C14 H18 SING N N 49 8FC C16 H19 SING N N 50 8FC C19 H20 SING N N 51 8FC C23 H21 SING N N 52 8FC C23 H22 SING N N 53 8FC C25 H23 SING N N 54 8FC C25 H24 SING N N 55 8FC C25 H25 SING N N 56 # 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 8FC InChI InChI 1.03 "InChI=1S/C21H25N3O3S/c1-14-5-10-17(11-6-14)28(26,27)22-15-7-12-18-19(13-15)24(16-8-9-16)21(2,3)20(25)23(18)4/h5-7,10-13,16,22H,8-9H2,1-4H3" 8FC InChIKey InChI 1.03 BMUTYNYGILXHBP-UHFFFAOYSA-N 8FC SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C(C)(C)N(C2CC2)c3cc(N[S](=O)(=O)c4ccc(C)cc4)ccc13" 8FC SMILES CACTVS 3.385 "CN1C(=O)C(C)(C)N(C2CC2)c3cc(N[S](=O)(=O)c4ccc(C)cc4)ccc13" 8FC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)N(C(C(=O)N3C)(C)C)C4CC4" 8FC SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)N(C(C(=O)N3C)(C)C)C4CC4" # 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 8FC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-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 8FC "Create component" 2017-06-23 RCSB 8FC "Initial release" 2018-05-02 RCSB #