data_S41 # _chem_comp.id S41 _chem_comp.name "N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-27 _chem_comp.pdbx_modified_date 2011-09-09 _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 432.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S41 _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 3S41 _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 S41 C1 C1 C 0 1 Y N N -11.267 3.613 20.953 -4.076 1.046 -0.131 C1 S41 1 S41 C2 C2 C 0 1 Y N N -10.829 4.283 19.781 -3.822 -0.328 0.025 C2 S41 2 S41 C3 C3 C 0 1 Y N N -9.821 3.738 18.965 -2.506 -0.798 0.132 C3 S41 3 S41 C4 C4 C 0 1 Y N N -9.286 2.511 19.293 -1.457 0.095 0.084 C4 S41 4 S41 C5 C5 C 0 1 Y N N -9.684 1.860 20.477 -1.708 1.465 -0.072 C5 S41 5 S41 C6 C6 C 0 1 Y N N -10.692 2.392 21.293 -3.015 1.935 -0.178 C6 S41 6 S41 O7 O7 O 0 1 Y N N -12.209 4.384 21.534 -5.414 1.199 -0.211 O7 S41 7 S41 C8 C8 C 0 1 Y N N -12.450 5.475 20.779 -6.038 0.012 -0.117 C8 S41 8 S41 C9 C9 C 0 1 Y N N -11.633 5.498 19.708 -5.139 -0.972 0.036 C9 S41 9 S41 C10 C10 C 0 1 N N N -13.464 6.542 21.112 -7.532 -0.184 -0.168 C10 S41 10 S41 C11 C11 C 0 1 N N N -9.120 0.537 20.776 -0.580 2.416 -0.122 C11 S41 11 S41 O12 O12 O 0 1 N N N -9.514 4.366 17.799 -2.266 -2.126 0.284 O12 S41 12 S41 O13 O13 O 0 1 N N N -8.537 -0.044 19.883 -0.793 3.605 -0.256 O13 S41 13 S41 N14 N14 N 0 1 N N N -9.335 -0.013 21.992 0.686 1.965 -0.019 N14 S41 14 S41 C15 C15 C 0 1 Y N N -8.267 4.419 17.254 -0.974 -2.542 0.299 C15 S41 15 S41 C16 C16 C 0 1 Y N N -7.092 4.380 18.025 -0.184 -2.378 1.436 C16 S41 16 S41 N17 N17 N 0 1 Y N N -5.919 4.435 17.427 1.067 -2.795 1.414 N17 S41 17 S41 C18 C18 C 0 1 Y N N -5.844 4.577 16.107 1.575 -3.364 0.329 C18 S41 18 S41 N19 N19 N 0 1 Y N N -6.932 4.656 15.340 0.854 -3.536 -0.770 N19 S41 19 S41 C20 C20 C 0 1 Y N N -8.138 4.591 15.869 -0.406 -3.149 -0.821 C20 S41 20 S41 C21 C21 C 0 1 N N N -4.502 4.710 15.469 2.986 -3.818 0.346 C21 S41 21 S41 N22 N22 N 0 1 N N N -3.735 3.604 15.213 3.778 -3.596 -0.722 N22 S41 22 S41 O23 O23 O 0 1 N N N -4.128 5.846 15.180 3.428 -4.391 1.322 O23 S41 23 S41 C24 C24 C 0 1 N N N -4.220 2.256 15.546 5.134 -4.149 -0.756 C24 S41 24 S41 C25 C25 C 0 1 N N N -2.425 3.741 14.563 3.283 -2.801 -1.849 C25 S41 25 S41 C26 C26 C 0 1 Y N N -8.927 -1.266 22.440 1.745 2.869 0.034 C26 S41 26 S41 N27 N27 N 0 1 Y N N -9.352 -1.615 23.655 1.519 4.167 -0.117 N27 S41 27 S41 C28 C28 C 0 1 Y N N -9.029 -2.808 24.158 2.526 5.022 -0.066 C28 S41 28 S41 C29 C29 C 0 1 Y N N -8.238 -3.689 23.419 3.813 4.565 0.144 C29 S41 29 S41 N30 N30 N 0 1 Y N N -7.803 -3.344 22.200 4.043 3.272 0.296 N30 S41 30 S41 C31 C31 C 0 1 Y N N -8.146 -2.161 21.685 3.042 2.413 0.252 C31 S41 31 S41 C32 C32 C 0 1 N N N -7.901 -5.032 24.013 4.958 5.543 0.200 C32 S41 32 S41 H4 H4 H 0 1 N N N -8.560 2.048 18.641 -0.441 -0.262 0.166 H4 S41 33 S41 H6 H6 H 0 1 N N N -11.018 1.861 22.175 -3.201 2.992 -0.298 H6 S41 34 S41 H9 H9 H 0 1 N N N -11.583 6.263 18.947 -5.344 -2.027 0.138 H9 S41 35 S41 H10 H10 H 0 1 N N N -13.967 6.288 22.057 -8.021 0.782 -0.293 H10 S41 36 S41 H10A H10A H 0 0 N N N -12.955 7.512 21.216 -7.785 -0.831 -1.008 H10A S41 37 S41 H10B H10B H 0 0 N N N -14.209 6.604 20.305 -7.870 -0.645 0.760 H10B S41 38 S41 HN14 HN14 H 0 0 N N N -9.846 0.545 22.645 0.860 1.012 0.019 HN14 S41 39 S41 H16 H16 H 0 1 N N N -7.150 4.305 19.101 -0.591 -1.915 2.323 H16 S41 40 S41 H20 H20 H 0 1 N N N -9.015 4.669 15.243 -0.988 -3.297 -1.718 H20 S41 41 S41 H24 H24 H 0 1 N N N -3.461 1.512 15.263 5.110 -5.141 -1.209 H24 S41 42 S41 H24A H24A H 0 0 N N N -4.411 2.192 16.627 5.779 -3.496 -1.344 H24A S41 43 S41 H24B H24B H 0 0 N N N -5.152 2.056 14.997 5.522 -4.223 0.260 H24B S41 44 S41 H25 H25 H 0 1 N N N -1.968 2.747 14.445 2.257 -2.490 -1.651 H25 S41 45 S41 H25A H25A H 0 0 N N N -2.553 4.205 13.574 3.912 -1.919 -1.975 H25A S41 46 S41 H25B H25B H 0 0 N N N -1.773 4.374 15.183 3.312 -3.401 -2.758 H25B S41 47 S41 H28 H28 H 0 1 N N N -9.380 -3.092 25.139 2.343 6.079 -0.190 H28 S41 48 S41 H31 H31 H 0 1 N N N -7.824 -1.891 20.690 3.230 1.357 0.381 H31 S41 49 S41 H32 H32 H 0 1 N N N -7.286 -5.604 23.302 5.103 5.875 1.229 H32 S41 50 S41 H32A H32A H 0 0 N N N -7.341 -4.889 24.949 5.868 5.059 -0.156 H32A S41 51 S41 H32B H32B H 0 0 N N N -8.829 -5.584 24.221 4.733 6.403 -0.431 H32B S41 52 # 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 S41 C1 C2 DOUB Y N 1 S41 C1 C6 SING Y N 2 S41 C1 O7 SING Y N 3 S41 C2 C3 SING Y N 4 S41 C2 C9 SING Y N 5 S41 C3 C4 DOUB Y N 6 S41 C3 O12 SING N N 7 S41 C4 C5 SING Y N 8 S41 C5 C6 DOUB Y N 9 S41 C5 C11 SING N N 10 S41 O7 C8 SING Y N 11 S41 C8 C9 DOUB Y N 12 S41 C8 C10 SING N N 13 S41 C11 O13 DOUB N N 14 S41 C11 N14 SING N N 15 S41 O12 C15 SING N N 16 S41 N14 C26 SING N N 17 S41 C15 C16 DOUB Y N 18 S41 C15 C20 SING Y N 19 S41 C16 N17 SING Y N 20 S41 N17 C18 DOUB Y N 21 S41 C18 N19 SING Y N 22 S41 C18 C21 SING N N 23 S41 N19 C20 DOUB Y N 24 S41 C21 N22 SING N N 25 S41 C21 O23 DOUB N N 26 S41 N22 C24 SING N N 27 S41 N22 C25 SING N N 28 S41 C26 N27 DOUB Y N 29 S41 C26 C31 SING Y N 30 S41 N27 C28 SING Y N 31 S41 C28 C29 DOUB Y N 32 S41 C29 N30 SING Y N 33 S41 C29 C32 SING N N 34 S41 N30 C31 DOUB Y N 35 S41 C4 H4 SING N N 36 S41 C6 H6 SING N N 37 S41 C9 H9 SING N N 38 S41 C10 H10 SING N N 39 S41 C10 H10A SING N N 40 S41 C10 H10B SING N N 41 S41 N14 HN14 SING N N 42 S41 C16 H16 SING N N 43 S41 C20 H20 SING N N 44 S41 C24 H24 SING N N 45 S41 C24 H24A SING N N 46 S41 C24 H24B SING N N 47 S41 C25 H25 SING N N 48 S41 C25 H25A SING N N 49 S41 C25 H25B SING N N 50 S41 C28 H28 SING N N 51 S41 C31 H31 SING N N 52 S41 C32 H32 SING N N 53 S41 C32 H32A SING N N 54 S41 C32 H32B SING N N 55 # 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 S41 SMILES ACDLabs 12.01 "O=C(N(C)C)c4ncc(Oc2cc(cc1oc(cc12)C)C(=O)Nc3ncc(nc3)C)cn4" S41 SMILES_CANONICAL CACTVS 3.370 "CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1" S41 SMILES CACTVS 3.370 "CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1" S41 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cc2c(o1)cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O)Nc4cnc(cn4)C" S41 SMILES "OpenEye OEToolkits" 1.7.2 "Cc1cc2c(o1)cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O)Nc4cnc(cn4)C" S41 InChI InChI 1.03 "InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)" S41 InChIKey InChI 1.03 MASKQITXHVYVFL-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 S41 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide" S41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N,N-dimethyl-5-[[2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl]oxy]pyrimidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S41 "Create component" 2011-05-27 RCSB S41 "Modify aromatic_flag" 2011-06-04 RCSB S41 "Modify descriptor" 2011-06-04 RCSB #