data_7X6 # _chem_comp.id 7X6 _chem_comp.name "N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C18 H16 Cl 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 2008-06-30 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 433.869 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7X6 _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 2VWZ _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 7X6 N2 N2 N 0 1 N N N 13.644 7.454 11.617 13.644 7.454 11.617 N2 7X6 1 7X6 C7 C7 C 0 1 Y N N 13.009 6.249 11.895 13.009 6.249 11.895 C7 7X6 2 7X6 N3 N3 N 0 1 Y N N 13.896 5.280 12.185 13.896 5.280 12.185 N3 7X6 3 7X6 C8 C8 C 0 1 Y N N 13.382 4.062 12.454 13.382 4.062 12.454 C8 7X6 4 7X6 C9 C9 C 0 1 Y N N 12.016 3.861 12.404 12.016 3.861 12.404 C9 7X6 5 7X6 C10 C10 C 0 1 Y N N 11.192 4.924 12.071 11.192 4.924 12.071 C10 7X6 6 7X6 N4 N4 N 0 1 N N N 9.794 4.793 12.002 9.794 4.793 12.002 N4 7X6 7 7X6 C11 C11 C 0 1 Y N N 9.130 3.577 12.300 9.130 3.577 12.300 C11 7X6 8 7X6 C12 C12 C 0 1 Y N N 9.056 3.101 13.597 9.056 3.101 13.597 C12 7X6 9 7X6 O3 O3 O 0 1 N N N 9.626 3.726 14.694 9.626 3.726 14.694 O3 7X6 10 7X6 C13 C13 C 0 1 N N N 9.408 2.706 15.711 9.408 2.706 15.711 C13 7X6 11 7X6 O4 O4 O 0 1 N N N 8.461 1.700 15.285 8.461 1.700 15.285 O4 7X6 12 7X6 C14 C14 C 0 1 Y N N 8.397 1.948 13.937 8.397 1.948 13.937 C14 7X6 13 7X6 C15 C15 C 0 1 Y N N 7.779 1.156 13.003 7.779 1.156 13.003 C15 7X6 14 7X6 C16 C16 C 0 1 Y N N 7.852 1.609 11.682 7.852 1.609 11.682 C16 7X6 15 7X6 C17 C17 C 0 1 Y N N 8.503 2.803 11.330 8.503 2.803 11.330 C17 7X6 16 7X6 CL1 CL1 CL 0 0 N N N 8.559 3.352 9.657 8.559 3.352 9.657 CL1 7X6 17 7X6 N5 N5 N 0 1 Y N N 11.683 6.127 11.828 11.683 6.127 11.828 N5 7X6 18 7X6 C1 C1 C 0 1 N N N 9.428 8.437 8.198 9.428 8.437 8.198 C1 7X6 19 7X6 S1 S1 S 0 1 N N N 8.714 9.038 9.710 8.714 9.038 9.710 S1 7X6 20 7X6 O1 O1 O 0 1 N N N 8.609 7.862 10.564 8.609 7.862 10.564 O1 7X6 21 7X6 O2 O2 O 0 1 N N N 7.506 9.772 9.345 7.506 9.772 9.345 O2 7X6 22 7X6 N1 N1 N 0 1 N N N 9.805 10.268 10.203 9.805 10.268 10.203 N1 7X6 23 7X6 C2 C2 C 0 1 Y N N 11.183 9.994 10.502 11.183 9.994 10.502 C2 7X6 24 7X6 C3 C3 C 0 1 Y N N 12.032 11.076 10.362 12.032 11.076 10.362 C3 7X6 25 7X6 C4 C4 C 0 1 Y N N 13.379 10.938 10.619 13.379 10.938 10.619 C4 7X6 26 7X6 C5 C5 C 0 1 Y N N 13.879 9.727 11.037 13.879 9.727 11.037 C5 7X6 27 7X6 C6 C6 C 0 1 Y N N 13.019 8.639 11.186 13.019 8.639 11.186 C6 7X6 28 7X6 C18 C18 C 0 1 Y N N 11.665 8.759 10.931 11.665 8.759 10.931 C18 7X6 29 7X6 H2 H2 H 0 1 N N N 14.637 7.481 11.734 14.637 7.481 11.734 H2 7X6 30 7X6 H8 H8 H 0 1 N N N 14.039 3.243 12.709 14.039 3.243 12.709 H8 7X6 31 7X6 H9 H9 H 0 1 N N N 11.597 2.890 12.621 11.597 2.890 12.621 H9 7X6 32 7X6 H4 H4 H 0 1 N N N 9.248 5.587 11.733 9.248 5.587 11.733 H4 7X6 33 7X6 H131 1H13 H 0 0 N N N 10.368 2.214 15.924 10.368 2.214 15.925 H131 7X6 34 7X6 H132 2H13 H 0 0 N N N 8.997 3.201 16.603 8.997 3.201 16.603 H132 7X6 35 7X6 H15 H15 H 0 1 N N N 7.269 0.242 13.270 7.269 0.242 13.270 H15 7X6 36 7X6 H16 H16 H 0 1 N N N 7.391 1.019 10.904 7.391 1.019 10.904 H16 7X6 37 7X6 H1C1 1H1C H 0 0 N N N 8.638 8.313 7.443 8.638 8.313 7.443 H1C1 7X6 38 7X6 H1C2 2H1C H 0 0 N N N 10.174 9.158 7.833 10.174 9.158 7.833 H1C2 7X6 39 7X6 H1C3 3H1C H 0 0 N N N 9.914 7.468 8.382 9.914 7.468 8.382 H1C3 7X6 40 7X6 H1 H1 H 0 1 N N N 9.822 10.926 9.450 9.822 10.926 9.450 H1 7X6 41 7X6 H3 H3 H 0 1 N N N 11.639 12.032 10.050 11.639 12.032 10.050 H3 7X6 42 7X6 H18 H18 H 0 1 N N N 10.999 7.918 11.061 10.999 7.918 11.061 H18 7X6 43 7X6 HA HA H 0 1 N N N 14.042 11.781 10.492 14.042 11.781 10.492 HA 7X6 44 7X6 H5 H5 H 0 1 N N N 14.932 9.619 11.249 14.932 9.619 11.249 H5 7X6 45 # 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 7X6 N2 C7 SING N N 1 7X6 N2 C6 SING N N 2 7X6 C7 N3 SING Y N 3 7X6 C7 N5 DOUB Y N 4 7X6 N3 C8 DOUB Y N 5 7X6 C8 C9 SING Y N 6 7X6 C9 C10 DOUB Y N 7 7X6 C10 N4 SING N N 8 7X6 C10 N5 SING Y N 9 7X6 N4 C11 SING N N 10 7X6 C11 C12 SING Y N 11 7X6 C11 C17 DOUB Y N 12 7X6 C12 O3 SING N N 13 7X6 C12 C14 DOUB Y N 14 7X6 O3 C13 SING N N 15 7X6 C13 O4 SING N N 16 7X6 O4 C14 SING N N 17 7X6 C14 C15 SING Y N 18 7X6 C15 C16 DOUB Y N 19 7X6 C16 C17 SING Y N 20 7X6 C17 CL1 SING N N 21 7X6 C1 S1 SING N N 22 7X6 S1 O1 DOUB N N 23 7X6 S1 O2 DOUB N N 24 7X6 S1 N1 SING N N 25 7X6 N1 C2 SING N N 26 7X6 C2 C3 SING Y N 27 7X6 C2 C18 DOUB Y N 28 7X6 C3 C4 DOUB Y N 29 7X6 C4 C5 SING Y N 30 7X6 C5 C6 DOUB Y N 31 7X6 C6 C18 SING Y N 32 7X6 N2 H2 SING N N 33 7X6 C8 H8 SING N N 34 7X6 C9 H9 SING N N 35 7X6 N4 H4 SING N N 36 7X6 C13 H131 SING N N 37 7X6 C13 H132 SING N N 38 7X6 C15 H15 SING N N 39 7X6 C16 H16 SING N N 40 7X6 C1 H1C1 SING N N 41 7X6 C1 H1C2 SING N N 42 7X6 C1 H1C3 SING N N 43 7X6 N1 H1 SING N N 44 7X6 C3 H3 SING N N 45 7X6 C18 H18 SING N N 46 7X6 C4 HA SING N N 47 7X6 C5 H5 SING N N 48 # 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 7X6 SMILES ACDLabs 10.04 "O=S(=O)(Nc1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C" 7X6 SMILES_CANONICAL CACTVS 3.341 "C[S](=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1" 7X6 SMILES CACTVS 3.341 "C[S](=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1" 7X6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)Nc1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl" 7X6 SMILES "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)Nc1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl" 7X6 InChI InChI 1.03 "InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)" 7X6 InChIKey InChI 1.03 KQGTYXRWSIBDOZ-UHFFFAOYSA-N # 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 7X6 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide" 7X6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7X6 "Create component" 2008-06-30 EBI 7X6 "Modify aromatic_flag" 2011-06-04 RCSB 7X6 "Modify descriptor" 2011-06-04 RCSB #