data_BT0 # _chem_comp.id BT0 _chem_comp.name "2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-07 _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 368.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BT0 _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 6JJB _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 BT0 C1 C1 C 0 1 Y N N 22.510 29.380 40.372 -2.657 1.074 0.068 C1 BT0 1 BT0 C10 C2 C 0 1 Y N N 21.884 32.010 37.773 -1.007 -2.105 1.020 C10 BT0 2 BT0 C12 C3 C 0 1 N N N 20.412 28.807 39.967 -4.422 -0.166 -0.597 C12 BT0 3 BT0 C14 C4 C 0 1 N N N 21.652 27.452 41.710 -4.650 2.310 -0.888 C14 BT0 4 BT0 C17 C5 C 0 1 Y N N 24.516 32.450 35.991 2.638 0.588 -0.379 C17 BT0 5 BT0 C18 C6 C 0 1 Y N N 23.760 33.725 35.863 2.881 -0.652 -0.953 C18 BT0 6 BT0 C19 C7 C 0 1 Y N N 22.915 33.904 34.776 3.058 -0.756 -2.325 C19 BT0 7 BT0 C2 C8 C 0 1 Y N N 21.935 30.257 39.348 -2.344 -0.259 0.304 C2 BT0 8 BT0 C20 C9 C 0 1 Y N N 22.783 32.903 33.822 2.992 0.375 -3.116 C20 BT0 9 BT0 C21 C10 C 0 1 Y N N 23.490 31.708 33.937 2.750 1.609 -2.543 C21 BT0 10 BT0 C22 C11 C 0 1 Y N N 24.347 31.480 35.009 2.568 1.714 -1.176 C22 BT0 11 BT0 C24 C12 C 0 1 N N N 22.833 35.691 36.887 3.199 -3.004 -0.831 C24 BT0 12 BT0 C3 C13 C 0 1 Y N N 22.594 31.271 38.724 -1.147 -0.720 0.854 C3 BT0 13 BT0 C4 C14 C 0 1 Y N N 24.005 31.476 39.154 -0.181 0.252 1.194 C4 BT0 14 BT0 C5 C15 C 0 1 Y N N 24.555 30.626 40.130 -0.483 1.585 0.964 C5 BT0 15 BT0 C6 C16 C 0 1 Y N N 23.830 29.597 40.748 -1.689 2.003 0.409 C6 BT0 16 BT0 C7 C17 C 0 1 Y N N 20.567 29.947 39.036 -3.404 -1.091 -0.089 C7 BT0 17 BT0 C8 C18 C 0 1 Y N N 19.857 30.667 38.097 -3.226 -2.453 0.091 C8 BT0 18 BT0 C9 C19 C 0 1 Y N N 20.547 31.702 37.463 -2.037 -2.927 0.639 C9 BT0 19 BT0 N11 N1 N 0 1 N N N 21.518 28.511 40.694 -3.935 1.097 -0.483 N11 BT0 20 BT0 N15 N2 N 0 1 N N N 24.753 32.454 38.606 1.041 -0.119 1.747 N15 BT0 21 BT0 O13 O1 O 0 1 N N N 19.256 28.139 40.064 -5.511 -0.476 -1.043 O13 BT0 22 BT0 O23 O2 O 0 1 N N N 23.875 34.721 36.796 2.946 -1.762 -0.172 O23 BT0 23 BT0 O25 O3 O 0 1 N N N 25.952 30.817 37.172 3.495 0.026 1.963 O25 BT0 24 BT0 O26 O4 O 0 1 N N N 26.629 33.067 37.135 2.130 2.092 1.625 O26 BT0 25 BT0 S16 S1 S 0 1 N N N 25.505 32.182 37.222 2.413 0.725 1.363 S16 BT0 26 BT0 H1 H1 H 0 1 N N N 22.370 32.831 37.268 -0.102 -2.519 1.440 H1 BT0 27 BT0 H2 H2 H 0 1 N N N 22.672 27.465 42.121 -4.423 2.535 -1.930 H2 BT0 28 BT0 H3 H3 H 0 1 N N N 20.928 27.627 42.520 -5.723 2.154 -0.776 H3 BT0 29 BT0 H4 H4 H 0 1 N N N 21.455 26.473 41.248 -4.337 3.144 -0.259 H4 BT0 30 BT0 H5 H5 H 0 1 N N N 22.359 34.824 34.672 3.247 -1.720 -2.774 H5 BT0 31 BT0 H6 H6 H 0 1 N N N 22.124 33.053 32.980 3.134 0.295 -4.184 H6 BT0 32 BT0 H7 H7 H 0 1 N N N 23.371 30.946 33.181 2.699 2.491 -3.163 H7 BT0 33 BT0 H8 H8 H 0 1 N N N 24.884 30.545 35.079 2.379 2.680 -0.730 H8 BT0 34 BT0 H9 H9 H 0 1 N N N 23.074 36.416 37.678 2.407 -3.201 -1.554 H9 BT0 35 BT0 H10 H10 H 0 1 N N N 22.736 36.216 35.925 4.158 -2.953 -1.347 H10 BT0 36 BT0 H11 H11 H 0 1 N N N 21.884 35.189 37.127 3.226 -3.807 -0.094 H11 BT0 37 BT0 H12 H12 H 0 1 N N N 25.586 30.773 40.417 0.252 2.333 1.223 H12 BT0 38 BT0 H13 H13 H 0 1 N N N 24.291 28.981 41.506 -1.871 3.056 0.245 H13 BT0 39 BT0 H14 H14 H 0 1 N N N 18.826 30.443 37.866 -4.006 -3.144 -0.191 H14 BT0 40 BT0 H15 H15 H 0 1 N N N 20.038 32.285 36.710 -1.920 -3.992 0.771 H15 BT0 41 BT0 H16 H16 H 0 1 N N N 25.455 32.695 39.277 1.089 -0.871 2.358 H16 BT0 42 # # 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 BT0 C20 C21 DOUB Y N 1 BT0 C20 C19 SING Y N 2 BT0 C21 C22 SING Y N 3 BT0 C19 C18 DOUB Y N 4 BT0 C22 C17 DOUB Y N 5 BT0 C18 C17 SING Y N 6 BT0 C18 O23 SING N N 7 BT0 C17 S16 SING N N 8 BT0 O23 C24 SING N N 9 BT0 O26 S16 DOUB N N 10 BT0 O25 S16 DOUB N N 11 BT0 S16 N15 SING N N 12 BT0 C9 C10 DOUB Y N 13 BT0 C9 C8 SING Y N 14 BT0 C10 C3 SING Y N 15 BT0 C8 C7 DOUB Y N 16 BT0 N15 C4 SING N N 17 BT0 C3 C4 DOUB Y N 18 BT0 C3 C2 SING Y N 19 BT0 C7 C2 SING Y N 20 BT0 C7 C12 SING N N 21 BT0 C4 C5 SING Y N 22 BT0 C2 C1 DOUB Y N 23 BT0 C12 O13 DOUB N N 24 BT0 C12 N11 SING N N 25 BT0 C5 C6 DOUB Y N 26 BT0 C1 N11 SING N N 27 BT0 C1 C6 SING Y N 28 BT0 N11 C14 SING N N 29 BT0 C10 H1 SING N N 30 BT0 C14 H2 SING N N 31 BT0 C14 H3 SING N N 32 BT0 C14 H4 SING N N 33 BT0 C19 H5 SING N N 34 BT0 C20 H6 SING N N 35 BT0 C21 H7 SING N N 36 BT0 C22 H8 SING N N 37 BT0 C24 H9 SING N N 38 BT0 C24 H10 SING N N 39 BT0 C24 H11 SING N N 40 BT0 C5 H12 SING N N 41 BT0 C6 H13 SING N N 42 BT0 C8 H14 SING N N 43 BT0 C9 H15 SING N N 44 BT0 N15 H16 SING N N 45 # # 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 BT0 InChI InChI 1.03 "InChI=1S/C19H16N2O4S/c1-21-15-11-10-14(12-6-5-7-13(18(12)15)19(21)22)20-26(23,24)17-9-4-3-8-16(17)25-2/h3-11,20H,1-2H3" BT0 InChIKey InChI 1.03 QETWZQZUXAGMTQ-UHFFFAOYSA-N BT0 SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cccc2c34" BT0 SMILES CACTVS 3.385 "COc1ccccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)c4cccc2c34" BT0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4OC" BT0 SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4OC" # _pdbx_chem_comp_identifier.comp_id BT0 _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}-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-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 BT0 "Create component" 2019-03-07 PDBJ BT0 "Initial release" 2020-01-22 RCSB ##