data_AF9 # _chem_comp.id AF9 _chem_comp.name "5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AF-219 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 353.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AF9 _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 5YVE _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 AF9 S1 S1 S 0 1 N N N -20.055 -2.298 -43.980 1.465 -2.598 0.076 S1 AF9 1 AF9 O2 O1 O 0 1 N N N -16.736 -2.166 -48.017 -1.219 1.726 -0.331 O2 AF9 2 AF9 O3 O2 O 0 1 N N N -17.710 -0.870 -42.658 3.703 -0.650 0.165 O3 AF9 3 AF9 O4 O3 O 0 1 N N N -20.013 -2.219 -42.518 0.141 -3.101 -0.039 O4 AF9 4 AF9 O5 O4 O 0 1 N N N -20.381 -3.712 -44.162 2.312 -2.885 1.180 O5 AF9 5 AF9 N6 N1 N 0 1 N N N -21.286 -1.299 -44.620 2.276 -3.098 -1.278 N6 AF9 6 AF9 N7 N2 N 0 1 Y N N -19.026 -3.499 -50.308 -3.975 -0.190 0.966 N7 AF9 7 AF9 N8 N3 N 0 1 Y N N -19.800 -1.293 -49.841 -3.973 -0.335 -1.342 N8 AF9 8 AF9 N9 N4 N 0 1 N N N -17.151 -4.425 -49.386 -2.355 1.058 2.141 N9 AF9 9 AF9 N10 N5 N 0 1 N N N -20.970 -2.734 -51.371 -5.619 -1.451 -0.115 N10 AF9 10 AF9 C11 C1 C 0 1 N N N -14.702 -0.818 -46.554 1.037 3.420 -0.221 C11 AF9 11 AF9 C12 C2 C 0 1 Y N N -16.039 -1.199 -45.921 1.145 1.919 -0.146 C12 AF9 12 AF9 C13 C3 C 0 1 Y N N -17.012 -1.848 -46.671 0.000 1.138 -0.206 C13 AF9 13 AF9 C14 C4 C 0 1 Y N N -16.280 -0.879 -44.595 2.384 1.321 -0.024 C14 AF9 14 AF9 C15 C5 C 0 1 Y N N -18.461 -1.862 -44.736 1.338 -0.842 -0.010 C15 AF9 15 AF9 C16 C6 C 0 1 N N N -13.727 -1.987 -46.478 1.622 4.038 1.051 C16 AF9 16 AF9 C17 C7 C 0 1 N N N -14.108 0.372 -45.801 1.814 3.927 -1.438 C17 AF9 17 AF9 C18 C8 C 0 1 Y N N -17.487 -1.207 -43.999 2.483 -0.061 0.045 C18 AF9 18 AF9 C19 C9 C 0 1 Y N N -18.217 -2.185 -46.062 0.100 -0.244 -0.138 C19 AF9 19 AF9 C20 C10 C 0 1 Y N N -17.867 -2.213 -48.853 -2.322 0.930 -0.275 C20 AF9 20 AF9 C21 C11 C 0 1 N N N -16.580 -0.958 -41.836 4.839 0.216 0.215 C21 AF9 21 AF9 C22 C12 C 0 1 Y N N -18.083 -3.325 -49.545 -2.899 0.590 0.954 C22 AF9 22 AF9 C23 C13 C 0 1 Y N N -18.707 -1.093 -48.961 -2.900 0.437 -1.433 C23 AF9 23 AF9 C24 C14 C 0 1 Y N N -19.863 -2.511 -50.460 -4.496 -0.640 -0.165 C24 AF9 24 AF9 H1 H1 H 0 1 N N N -22.162 -1.540 -44.203 2.578 -2.447 -1.931 H1 AF9 25 AF9 H2 H2 H 0 1 N N N -21.075 -0.342 -44.422 2.449 -4.042 -1.419 H2 AF9 26 AF9 H3 H3 H 0 1 N N N -17.442 -5.194 -49.956 -2.761 0.818 2.989 H3 AF9 27 AF9 H4 H4 H 0 1 N N N -16.237 -4.130 -49.665 -1.569 1.627 2.124 H4 AF9 28 AF9 H5 H5 H 0 1 N N N -20.907 -3.656 -51.753 -6.012 -1.682 0.741 H5 AF9 29 AF9 H6 H6 H 0 1 N N N -21.834 -2.636 -50.876 -6.011 -1.787 -0.936 H6 AF9 30 AF9 H7 H7 H 0 1 N N N -14.861 -0.542 -47.607 -0.011 3.705 -0.314 H7 AF9 31 AF9 H8 H8 H 0 1 N N N -15.520 -0.369 -44.021 3.275 1.929 0.018 H8 AF9 32 AF9 H9 H9 H 0 1 N N N -12.770 -1.698 -46.937 2.670 3.753 1.144 H9 AF9 33 AF9 H10 H10 H 0 1 N N N -13.561 -2.258 -45.425 1.544 5.124 0.997 H10 AF9 34 AF9 H11 H11 H 0 1 N N N -14.146 -2.850 -47.017 1.069 3.677 1.918 H11 AF9 35 AF9 H12 H12 H 0 1 N N N -14.804 1.222 -45.850 2.862 3.643 -1.344 H12 AF9 36 AF9 H13 H13 H 0 1 N N N -13.941 0.094 -44.750 1.397 3.487 -2.344 H13 AF9 37 AF9 H14 H14 H 0 1 N N N -13.150 0.656 -46.261 1.735 5.013 -1.492 H14 AF9 38 AF9 H15 H15 H 0 1 N N N -18.973 -2.706 -46.631 -0.791 -0.853 -0.184 H15 AF9 39 AF9 H16 H16 H 0 1 N N N -16.851 -0.676 -40.808 4.887 0.805 -0.701 H16 AF9 40 AF9 H17 H17 H 0 1 N N N -16.200 -1.990 -41.845 4.750 0.883 1.072 H17 AF9 41 AF9 H18 H18 H 0 1 N N N -15.801 -0.277 -42.209 5.746 -0.381 0.312 H18 AF9 42 AF9 H19 H19 H 0 1 N N N -18.537 -0.170 -48.426 -2.480 0.679 -2.399 H19 AF9 43 # # 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 AF9 N10 C24 SING N N 1 AF9 C24 N7 DOUB Y N 2 AF9 C24 N8 SING Y N 3 AF9 N7 C22 SING Y N 4 AF9 N8 C23 DOUB Y N 5 AF9 C22 N9 SING N N 6 AF9 C22 C20 DOUB Y N 7 AF9 C23 C20 SING Y N 8 AF9 C20 O2 SING N N 9 AF9 O2 C13 SING N N 10 AF9 C13 C19 DOUB Y N 11 AF9 C13 C12 SING Y N 12 AF9 C11 C16 SING N N 13 AF9 C11 C12 SING N N 14 AF9 C11 C17 SING N N 15 AF9 C19 C15 SING Y N 16 AF9 C12 C14 DOUB Y N 17 AF9 C15 C18 DOUB Y N 18 AF9 C15 S1 SING N N 19 AF9 N6 S1 SING N N 20 AF9 C14 C18 SING Y N 21 AF9 O5 S1 DOUB N N 22 AF9 C18 O3 SING N N 23 AF9 S1 O4 DOUB N N 24 AF9 O3 C21 SING N N 25 AF9 N6 H1 SING N N 26 AF9 N6 H2 SING N N 27 AF9 N9 H3 SING N N 28 AF9 N9 H4 SING N N 29 AF9 N10 H5 SING N N 30 AF9 N10 H6 SING N N 31 AF9 C11 H7 SING N N 32 AF9 C14 H8 SING N N 33 AF9 C16 H9 SING N N 34 AF9 C16 H10 SING N N 35 AF9 C16 H11 SING N N 36 AF9 C17 H12 SING N N 37 AF9 C17 H13 SING N N 38 AF9 C17 H14 SING N N 39 AF9 C19 H15 SING N N 40 AF9 C21 H16 SING N N 41 AF9 C21 H17 SING N N 42 AF9 C21 H18 SING N N 43 AF9 C23 H19 SING N N 44 # # 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 AF9 InChI InChI 1.03 "InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)" AF9 InChIKey InChI 1.03 HLWURFKMDLAKOD-UHFFFAOYSA-N AF9 SMILES_CANONICAL CACTVS 3.385 "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[S](N)(=O)=O" AF9 SMILES CACTVS 3.385 "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[S](N)(=O)=O" AF9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(c(cc1Oc2cnc(nc2N)N)S(=O)(=O)N)OC" AF9 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(c(cc1Oc2cnc(nc2N)N)S(=O)(=O)N)OC" # _pdbx_chem_comp_identifier.comp_id AF9 _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 "5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-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 AF9 "Create component" 2017-12-05 PDBJ AF9 "Initial release" 2018-04-04 RCSB AF9 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AF9 _pdbx_chem_comp_synonyms.name AF-219 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##