data_BS6 # _chem_comp.id BS6 _chem_comp.name "2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-06 _chem_comp.pdbx_modified_date 2020-01-17 _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 467.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BS6 _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 6JJ3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BS6 C1 C1 C 0 1 Y N N 22.283 29.366 39.891 -0.489 3.246 -0.324 C1 BS6 1 BS6 C12 C2 C 0 1 N N N 20.173 28.765 39.541 1.359 4.085 0.668 C12 BS6 2 BS6 C14 C3 C 0 1 N N N 21.372 27.541 41.385 -0.508 5.707 0.274 C14 BS6 3 BS6 C17 C4 C 0 1 Y N N 25.345 30.890 35.931 -3.307 -1.255 0.208 C17 BS6 4 BS6 C18 C5 C 0 1 Y N N 25.799 29.570 35.878 -4.323 -0.438 0.666 C18 BS6 5 BS6 C19 C6 C 0 1 Y N N 25.338 28.724 34.866 -4.652 -0.429 2.009 C19 BS6 6 BS6 C2 C7 C 0 1 Y N N 21.706 30.157 38.805 0.418 2.203 -0.187 C2 BS6 7 BS6 C20 C8 C 0 1 Y N N 24.423 29.172 33.911 -3.967 -1.237 2.897 C20 BS6 8 BS6 C21 C9 C 0 1 Y N N 23.935 30.474 33.934 -2.951 -2.056 2.445 C21 BS6 9 BS6 C22 C10 C 0 1 Y N N 24.363 31.356 34.919 -2.621 -2.071 1.097 C22 BS6 10 BS6 C24 C11 C 0 1 N N N 19.376 31.499 34.488 2.879 -1.884 -0.120 C24 BS6 11 BS6 C25 C12 C 0 1 N N N 19.429 32.488 33.321 3.961 -2.923 0.181 C25 BS6 12 BS6 C27 C13 C 0 1 N N N 19.628 34.361 34.706 5.654 -1.197 0.048 C27 BS6 13 BS6 C28 C14 C 0 1 N N N 19.377 33.548 35.965 4.571 -0.158 -0.253 C28 BS6 14 BS6 C3 C15 C 0 1 Y N N 22.373 31.093 38.094 0.208 0.885 -0.593 C3 BS6 15 BS6 C30 C16 C 0 1 N N N 22.899 33.158 34.111 -0.953 -3.681 1.622 C30 BS6 16 BS6 C31 C17 C 0 1 N N N 18.764 34.664 32.509 6.268 -3.521 -0.249 C31 BS6 17 BS6 C4 C18 C 0 1 Y N N 23.784 31.343 38.498 -1.039 0.598 -1.194 C4 BS6 18 BS6 C5 C19 C 0 1 Y N N 24.342 30.594 39.536 -1.952 1.629 -1.338 C5 BS6 19 BS6 C6 C20 C 0 1 Y N N 23.604 29.633 40.243 -1.700 2.933 -0.917 C6 BS6 20 BS6 C7 C21 C 0 1 Y N N 20.339 29.826 38.515 1.599 2.656 0.427 C7 BS6 21 BS6 C8 C22 C 0 1 Y N N 19.661 30.488 37.505 2.577 1.702 0.615 C8 BS6 22 BS6 C9 C23 C 0 1 Y N N 20.387 31.451 36.789 2.321 0.384 0.188 C9 BS6 23 BS6 N10 N1 N 0 1 Y N N 21.693 31.732 37.110 1.191 0.007 -0.385 N10 BS6 24 BS6 N11 N2 N 0 1 N N N 21.276 28.545 40.300 0.113 4.382 0.212 N11 BS6 25 BS6 N15 N3 N 0 1 N N N 24.513 32.299 37.876 -1.341 -0.690 -1.633 N15 BS6 26 BS6 N23 N4 N 0 1 N N N 19.740 32.167 35.740 3.310 -0.571 0.380 N23 BS6 27 BS6 N26 N5 N 0 1 N N N 18.800 33.765 33.668 5.222 -2.510 -0.452 N26 BS6 28 BS6 O13 O1 O 0 1 N N N 19.028 28.081 39.742 2.134 4.863 1.190 O13 BS6 29 BS6 O29 O2 O 0 1 N N N 23.911 32.656 34.988 -1.622 -2.876 0.649 O29 BS6 30 BS6 O32 O3 O 0 1 N N N 26.824 31.359 37.906 -2.841 -2.632 -1.895 O32 BS6 31 BS6 O33 O4 O 0 1 N N N 26.352 33.124 36.429 -3.728 -0.307 -2.128 O33 BS6 32 BS6 S16 S1 S 0 1 N N N 25.823 31.934 37.050 -2.888 -1.267 -1.503 S16 BS6 33 BS6 H1 H1 H 0 1 N N N 22.377 27.578 41.831 -1.054 5.809 1.212 H1 BS6 34 BS6 H2 H2 H 0 1 N N N 20.620 27.762 42.157 0.266 6.473 0.220 H2 BS6 35 BS6 H3 H3 H 0 1 N N N 21.190 26.537 40.973 -1.196 5.826 -0.563 H3 BS6 36 BS6 H4 H4 H 0 1 N N N 26.501 29.206 36.614 -4.860 0.194 -0.026 H4 BS6 37 BS6 H5 H5 H 0 1 N N N 25.696 27.706 34.822 -5.446 0.211 2.364 H5 BS6 38 BS6 H6 H6 H 0 1 N N N 24.088 28.494 33.140 -4.223 -1.224 3.946 H6 BS6 39 BS6 H7 H7 H 0 1 N N N 23.225 30.799 33.188 -2.415 -2.686 3.139 H7 BS6 40 BS6 H8 H8 H 0 1 N N N 18.356 31.096 34.575 2.718 -1.828 -1.197 H8 BS6 41 BS6 H9 H9 H 0 1 N N N 20.081 30.676 34.298 1.950 -2.173 0.372 H9 BS6 42 BS6 H10 H10 H 0 1 N N N 18.901 32.052 32.460 4.103 -2.999 1.259 H10 BS6 43 BS6 H11 H11 H 0 1 N N N 20.481 32.669 33.054 3.656 -3.891 -0.215 H11 BS6 44 BS6 H12 H12 H 0 1 N N N 20.690 34.309 34.424 6.582 -0.908 -0.444 H12 BS6 45 BS6 H13 H13 H 0 1 N N N 19.342 35.411 34.866 5.815 -1.253 1.125 H13 BS6 46 BS6 H14 H14 H 0 1 N N N 19.982 33.955 36.788 4.876 0.810 0.143 H14 BS6 47 BS6 H15 H15 H 0 1 N N N 18.311 33.606 36.230 4.430 -0.083 -1.331 H15 BS6 48 BS6 H16 H16 H 0 1 N N N 22.699 34.214 34.347 -1.672 -4.345 2.101 H16 BS6 49 BS6 H17 H17 H 0 1 N N N 23.242 33.074 33.069 -0.180 -4.274 1.133 H17 BS6 50 BS6 H18 H18 H 0 1 N N N 21.977 32.572 34.242 -0.496 -3.037 2.374 H18 BS6 51 BS6 H19 H19 H 0 1 N N N 18.288 35.613 32.795 5.950 -4.466 -0.688 H19 BS6 52 BS6 H20 H20 H 0 1 N N N 19.790 34.858 32.164 7.190 -3.190 -0.727 H20 BS6 53 BS6 H21 H21 H 0 1 N N N 18.187 34.195 31.699 6.441 -3.656 0.819 H21 BS6 54 BS6 H22 H22 H 0 1 N N N 25.375 30.760 39.803 -2.905 1.412 -1.797 H22 BS6 55 BS6 H23 H23 H 0 1 N N N 24.061 29.099 41.063 -2.451 3.697 -1.048 H23 BS6 56 BS6 H24 H24 H 0 1 N N N 18.627 30.274 37.280 3.518 1.959 1.079 H24 BS6 57 BS6 H25 H25 H 0 1 N N N 24.796 32.945 38.585 -0.645 -1.248 -2.014 H25 BS6 58 # # 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 BS6 C31 N26 SING N N 1 BS6 C25 N26 SING N N 2 BS6 C25 C24 SING N N 3 BS6 N26 C27 SING N N 4 BS6 C20 C21 DOUB Y N 5 BS6 C20 C19 SING Y N 6 BS6 C21 C22 SING Y N 7 BS6 C30 O29 SING N N 8 BS6 C24 N23 SING N N 9 BS6 C27 C28 SING N N 10 BS6 C19 C18 DOUB Y N 11 BS6 C22 O29 SING N N 12 BS6 C22 C17 DOUB Y N 13 BS6 N23 C28 SING N N 14 BS6 N23 C9 SING N N 15 BS6 C18 C17 SING Y N 16 BS6 C17 S16 SING N N 17 BS6 O33 S16 DOUB N N 18 BS6 C9 N10 DOUB Y N 19 BS6 C9 C8 SING Y N 20 BS6 S16 N15 SING N N 21 BS6 S16 O32 DOUB N N 22 BS6 N10 C3 SING Y N 23 BS6 C8 C7 DOUB Y N 24 BS6 N15 C4 SING N N 25 BS6 C3 C4 DOUB Y N 26 BS6 C3 C2 SING Y N 27 BS6 C4 C5 SING Y N 28 BS6 C7 C2 SING Y N 29 BS6 C7 C12 SING N N 30 BS6 C2 C1 DOUB Y N 31 BS6 C5 C6 DOUB Y N 32 BS6 C12 O13 DOUB N N 33 BS6 C12 N11 SING N N 34 BS6 C1 C6 SING Y N 35 BS6 C1 N11 SING N N 36 BS6 N11 C14 SING N N 37 BS6 C14 H1 SING N N 38 BS6 C14 H2 SING N N 39 BS6 C14 H3 SING N N 40 BS6 C18 H4 SING N N 41 BS6 C19 H5 SING N N 42 BS6 C20 H6 SING N N 43 BS6 C21 H7 SING N N 44 BS6 C24 H8 SING N N 45 BS6 C24 H9 SING N N 46 BS6 C25 H10 SING N N 47 BS6 C25 H11 SING N N 48 BS6 C27 H12 SING N N 49 BS6 C27 H13 SING N N 50 BS6 C28 H14 SING N N 51 BS6 C28 H15 SING N N 52 BS6 C30 H16 SING N N 53 BS6 C30 H17 SING N N 54 BS6 C30 H18 SING N N 55 BS6 C31 H19 SING N N 56 BS6 C31 H20 SING N N 57 BS6 C31 H21 SING N N 58 BS6 C5 H22 SING N N 59 BS6 C6 H23 SING N N 60 BS6 C8 H24 SING N N 61 BS6 N15 H25 SING N N 62 # # 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 BS6 InChI InChI 1.03 "InChI=1S/C23H25N5O4S/c1-26-10-12-28(13-11-26)20-14-15-21-17(27(2)23(15)29)9-8-16(22(21)24-20)25-33(30,31)19-7-5-4-6-18(19)32-3/h4-9,14,25H,10-13H2,1-3H3" BS6 InChIKey InChI 1.03 OCFSAAGNZRGIDJ-UHFFFAOYSA-N BS6 SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cc(nc2c34)N5CCN(C)CC5" BS6 SMILES CACTVS 3.385 "COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cc(nc2c34)N5CCN(C)CC5" BS6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2cc3c4c(ccc(c4n2)NS(=O)(=O)c5ccccc5OC)N(C3=O)C" BS6 SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2cc3c4c(ccc(c4n2)NS(=O)(=O)c5ccccc5OC)N(C3=O)C" # _pdbx_chem_comp_identifier.comp_id BS6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-methoxy-~{N}-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]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 BS6 "Create component" 2019-03-06 PDBJ BS6 "Initial release" 2020-01-22 RCSB ##