data_4DO # _chem_comp.id 4DO _chem_comp.name "N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 F N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-04 _chem_comp.pdbx_modified_date 2015-09-25 _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 425.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DO _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 4YJU _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 4DO O2 O1 O 0 1 N N N 38.715 39.404 29.854 -7.019 1.107 -1.124 O2 4DO 1 4DO S1 S1 S 0 1 N N N 39.352 39.064 31.107 -6.473 0.849 0.162 S1 4DO 2 4DO O1 O2 O 0 1 N N N 39.493 37.684 31.446 -6.355 1.827 1.186 O1 4DO 3 4DO N6 N1 N 0 1 N N N 40.800 39.862 31.195 -7.306 -0.447 0.805 N6 4DO 4 4DO C15 C1 C 0 1 N N N 41.021 40.755 32.348 -6.331 -1.534 0.861 C15 4DO 5 4DO C14 C2 C 0 1 Y N N 39.678 40.749 33.053 -4.964 -1.174 0.355 C14 4DO 6 4DO C16 C3 C 0 1 Y N N 38.730 39.918 32.476 -4.867 0.142 -0.079 C16 4DO 7 4DO C17 C4 C 0 1 Y N N 37.452 39.761 32.973 -3.694 0.661 -0.576 C17 4DO 8 4DO C13 C5 C 0 1 Y N N 39.325 41.487 34.174 -3.825 -1.976 0.276 C13 4DO 9 4DO C12 C6 C 0 1 Y N N 38.035 41.388 34.692 -2.643 -1.473 -0.220 C12 4DO 10 4DO C11 C7 C 0 1 Y N N 37.083 40.499 34.132 -2.561 -0.141 -0.652 C11 4DO 11 4DO N5 N2 N 0 1 N N N 35.823 40.501 34.705 -1.362 0.373 -1.155 N5 4DO 12 4DO C10 C8 C 0 1 Y N N 34.663 39.889 34.341 -0.153 -0.023 -0.605 C10 4DO 13 4DO N7 N3 N 0 1 Y N N 33.660 40.067 35.202 -0.156 -0.801 0.467 N7 4DO 14 4DO C18 C9 C 0 1 Y N N 32.493 39.454 34.905 0.980 -1.202 1.022 C18 4DO 15 4DO C19 C10 C 0 1 Y N N 32.342 38.686 33.760 2.181 -0.799 0.469 C19 4DO 16 4DO F2 F1 F 0 1 N N N 31.173 38.053 33.527 3.356 -1.190 1.009 F2 4DO 17 4DO N4 N4 N 0 1 Y N N 34.581 39.178 33.211 0.976 0.381 -1.168 N4 4DO 18 4DO C9 C11 C 0 1 Y N N 33.459 38.527 32.899 2.152 0.022 -0.662 C9 4DO 19 4DO N1 N5 N 0 1 N N N 33.502 37.815 31.711 3.332 0.452 -1.251 N1 4DO 20 4DO C1 C12 C 0 1 N N N 34.773 37.419 31.092 3.292 1.406 -2.362 C1 4DO 21 4DO C2 C13 C 0 1 Y N N 32.322 37.550 30.991 4.558 -0.024 -0.785 C2 4DO 22 4DO C3 C14 C 0 1 Y N N 31.553 38.611 30.505 5.111 -1.167 -1.329 C3 4DO 23 4DO C4 C15 C 0 1 Y N N 30.394 38.356 29.774 6.331 -1.645 -0.869 C4 4DO 24 4DO C5 C16 C 0 1 Y N N 29.952 37.037 29.570 7.009 -0.991 0.134 C5 4DO 25 4DO C6 C17 C 0 1 Y N N 30.695 36.006 30.044 6.473 0.164 0.700 C6 4DO 26 4DO C8 C18 C 0 1 Y N N 31.898 36.244 30.749 5.241 0.660 0.237 C8 4DO 27 4DO N2 N6 N 0 1 Y N N 30.537 34.672 30.008 6.893 1.018 1.687 N2 4DO 28 4DO N3 N7 N 0 1 Y N N 31.577 34.033 30.611 5.929 2.023 1.832 N3 4DO 29 4DO C7 C19 C 0 1 Y N N 32.403 34.940 31.101 4.961 1.829 0.984 C7 4DO 30 4DO H13 H3 H 0 1 N N N 41.522 39.170 31.210 -8.235 -0.473 1.081 H13 4DO 31 4DO H1_5 H4 H 0 0 N N N 41.813 40.364 33.004 -6.240 -1.863 1.896 H1_5 4DO 32 4DO H1_4 H5 H 0 0 N N N 41.288 41.769 32.016 -6.709 -2.368 0.270 H1_4 4DO 33 4DO H12 H6 H 0 1 N N N 36.750 39.095 32.494 -3.653 1.688 -0.906 H12 4DO 34 4DO H16 H7 H 0 1 N N N 40.048 42.137 34.644 -3.871 -3.002 0.608 H16 4DO 35 4DO H17 H8 H 0 1 N N N 37.755 42.000 35.536 -1.771 -2.108 -0.274 H17 4DO 36 4DO H11 H9 H 0 1 N N N 35.752 41.052 35.537 -1.376 1.008 -1.888 H11 4DO 37 4DO H10 H10 H 0 1 N N N 31.655 39.565 35.577 0.966 -1.837 1.896 H10 4DO 38 4DO H__9 H11 H 0 0 N N N 34.572 36.866 30.162 3.231 2.421 -1.968 H__9 4DO 39 4DO H__8 H12 H 0 0 N N N 35.365 38.317 30.864 4.195 1.303 -2.963 H__8 4DO 40 4DO H__7 H13 H 0 0 N N N 35.334 36.776 31.786 2.418 1.205 -2.982 H__7 4DO 41 4DO H6 H14 H 0 1 N N N 31.857 39.630 30.696 4.592 -1.692 -2.116 H6 4DO 42 4DO H5 H15 H 0 1 N N N 29.830 39.179 29.360 6.752 -2.540 -1.303 H5 4DO 43 4DO H4 H16 H 0 1 N N N 29.030 36.847 29.041 7.957 -1.373 0.482 H4 4DO 44 4DO H3 H17 H 0 1 N N N 29.755 34.208 29.591 7.716 0.940 2.195 H3 4DO 45 4DO H1 H18 H 0 1 N N N 33.301 34.740 31.667 4.084 2.450 0.876 H1 4DO 46 # 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 4DO O2 S1 DOUB N N 1 4DO S1 O1 DOUB N N 2 4DO S1 N6 SING N N 3 4DO S1 C16 SING N N 4 4DO N6 C15 SING N N 5 4DO C15 C14 SING N N 6 4DO C14 C16 DOUB Y N 7 4DO C14 C13 SING Y N 8 4DO C16 C17 SING Y N 9 4DO C17 C11 DOUB Y N 10 4DO C13 C12 DOUB Y N 11 4DO C12 C11 SING Y N 12 4DO C11 N5 SING N N 13 4DO N5 C10 SING N N 14 4DO C10 N7 DOUB Y N 15 4DO C10 N4 SING Y N 16 4DO N7 C18 SING Y N 17 4DO C18 C19 DOUB Y N 18 4DO C19 F2 SING N N 19 4DO C19 C9 SING Y N 20 4DO N4 C9 DOUB Y N 21 4DO C9 N1 SING N N 22 4DO N1 C1 SING N N 23 4DO N1 C2 SING N N 24 4DO C2 C3 DOUB Y N 25 4DO C2 C8 SING Y N 26 4DO C3 C4 SING Y N 27 4DO C4 C5 DOUB Y N 28 4DO C5 C6 SING Y N 29 4DO C6 C8 DOUB Y N 30 4DO C6 N2 SING Y N 31 4DO C8 C7 SING Y N 32 4DO N2 N3 SING Y N 33 4DO N3 C7 DOUB Y N 34 4DO N6 H13 SING N N 35 4DO C15 H1_5 SING N N 36 4DO C15 H1_4 SING N N 37 4DO C17 H12 SING N N 38 4DO C13 H16 SING N N 39 4DO C12 H17 SING N N 40 4DO N5 H11 SING N N 41 4DO C18 H10 SING N N 42 4DO C1 H__9 SING N N 43 4DO C1 H__8 SING N N 44 4DO C1 H__7 SING N N 45 4DO C3 H6 SING N N 46 4DO C4 H5 SING N N 47 4DO C5 H4 SING N N 48 4DO N2 H3 SING N N 49 4DO C7 H1 SING N N 50 # 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 4DO SMILES ACDLabs 12.01 "O=S1(=O)NCc2c1cc(cc2)Nc3ncc(F)c(n3)N(C)c4cccc5c4cnn5" 4DO InChI InChI 1.03 "InChI=1S/C19H16FN7O2S/c1-27(16-4-2-3-15-13(16)9-22-26-15)18-14(20)10-21-19(25-18)24-12-6-5-11-8-23-30(28,29)17(11)7-12/h2-7,9-10,23H,8H2,1H3,(H,22,26)(H,21,24,25)" 4DO InChIKey InChI 1.03 AKKNJEBKJABIRC-UHFFFAOYSA-N 4DO SMILES_CANONICAL CACTVS 3.385 "CN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F" 4DO SMILES CACTVS 3.385 "CN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F" 4DO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F" 4DO SMILES "OpenEye OEToolkits" 1.9.2 "CN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F" # 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 4DO "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine" 4DO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N2-[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]-5-fluoranyl-N4-(1H-indazol-4-yl)-N4-methyl-pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4DO "Create component" 2015-03-04 EBI 4DO "Initial release" 2015-09-30 RCSB #