data_FB8 # _chem_comp.id FB8 _chem_comp.name "4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-19 _chem_comp.pdbx_modified_date 2018-11-30 _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 371.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FB8 _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 6GU3 _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 FB8 C4 C1 C 0 1 Y N N 92.271 -71.186 187.654 -3.975 -0.692 -0.029 C4 FB8 1 FB8 C14 C2 C 0 1 Y N N 97.068 -72.325 181.887 4.366 -1.412 -0.405 C14 FB8 2 FB8 C5 C3 C 0 1 Y N N 92.490 -72.432 186.905 -2.584 -0.214 -0.156 C5 FB8 3 FB8 C6 C4 C 0 1 Y N N 91.769 -73.578 187.218 -2.317 1.126 -0.467 C6 FB8 4 FB8 C11 C5 C 0 1 Y N N 95.798 -70.516 182.830 3.660 0.641 0.611 C11 FB8 5 FB8 C7 C6 C 0 1 Y N N 92.031 -74.698 186.469 -0.999 1.526 -0.574 C7 FB8 6 FB8 C8 C7 C 0 1 Y N N 93.621 -73.576 185.245 -0.314 -0.622 -0.089 C8 FB8 7 FB8 C9 C8 C 0 1 Y N N 95.304 -72.792 183.485 2.049 -1.061 0.104 C9 FB8 8 FB8 C10 C9 C 0 1 Y N N 95.062 -71.418 183.573 2.353 0.195 0.613 C10 FB8 9 FB8 C12 C10 C 0 1 Y N N 96.802 -70.967 181.990 4.665 -0.162 0.103 C12 FB8 10 FB8 C13 C11 C 0 1 N N N 99.327 -70.434 180.887 6.517 1.263 -1.488 C13 FB8 11 FB8 N1 N1 N 0 1 Y N N 91.592 -69.763 189.174 -5.716 -1.982 0.219 N1 FB8 12 FB8 N2 N2 N 0 1 Y N N 92.941 -74.725 185.496 -0.034 0.640 -0.382 N2 FB8 13 FB8 C3 C12 C 0 1 Y N N 91.740 -71.091 188.905 -4.381 -1.979 0.155 C3 FB8 14 FB8 N3 N3 N 0 1 N N N 94.543 -73.723 184.233 0.727 -1.516 0.104 N3 FB8 15 FB8 C1 C13 C 0 1 N N N 92.510 -67.607 188.322 -7.614 -0.354 0.113 C1 FB8 16 FB8 C2 C14 C 0 1 Y N N 92.220 -69.053 188.237 -6.163 -0.761 0.093 C2 FB8 17 FB8 S1 S1 S 0 1 N N N 97.707 -69.778 181.046 6.332 0.412 0.102 S1 FB8 18 FB8 O1 O1 O 0 1 N N N 97.120 -69.692 179.739 6.382 1.342 1.175 O1 FB8 19 FB8 O2 O2 O 0 1 N N N 97.770 -68.575 181.830 7.111 -0.777 0.126 O2 FB8 20 FB8 C15 C15 C 0 1 Y N N 96.317 -73.229 182.620 3.061 -1.864 -0.407 C15 FB8 21 FB8 N4 N4 N 0 1 Y N N 93.437 -72.439 185.930 -1.561 -1.049 0.029 N4 FB8 22 FB8 N5 N5 N 0 1 Y N N 92.544 -69.875 187.231 -5.118 0.076 -0.067 N5 FB8 23 FB8 C16 C16 C 0 1 N N N 93.145 -69.472 185.941 -5.185 1.529 -0.247 C16 FB8 24 FB8 C17 C17 C 0 1 N N N 94.572 -68.997 186.159 -6.642 1.950 -0.453 C17 FB8 25 FB8 C18 C18 C 0 1 N N N 92.270 -68.478 185.199 -4.624 2.223 0.995 C18 FB8 26 FB8 H2 H2 H 0 1 N N N 97.857 -72.675 181.238 5.153 -2.034 -0.805 H2 FB8 27 FB8 H3 H3 H 0 1 N N N 91.038 -73.587 188.013 -3.123 1.829 -0.619 H3 FB8 28 FB8 H4 H4 H 0 1 N N N 95.590 -69.459 182.904 3.897 1.617 1.007 H4 FB8 29 FB8 H5 H5 H 0 1 N N N 91.474 -75.599 186.678 -0.759 2.552 -0.813 H5 FB8 30 FB8 H6 H6 H 0 1 N N N 94.287 -71.056 184.233 1.568 0.822 1.010 H6 FB8 31 FB8 H7 H7 H 0 1 N N N 99.793 -70.507 181.881 6.328 0.561 -2.301 H7 FB8 32 FB8 H8 H8 H 0 1 N N N 99.274 -71.434 180.432 5.804 2.086 -1.546 H8 FB8 33 FB8 H9 H9 H 0 1 N N N 99.929 -69.772 180.248 7.531 1.655 -1.575 H9 FB8 34 FB8 H12 H12 H 0 1 N N N 91.485 -71.912 189.559 -3.739 -2.844 0.235 H12 FB8 35 FB8 H14 H14 H 0 1 N N N 94.708 -74.675 183.975 0.538 -2.458 0.240 H14 FB8 36 FB8 H15 H15 H 0 1 N N N 92.128 -67.211 189.275 -7.870 0.031 1.100 H15 FB8 37 FB8 H16 H16 H 0 1 N N N 93.597 -67.447 188.268 -7.785 0.421 -0.634 H16 FB8 38 FB8 H17 H17 H 0 1 N N N 92.021 -67.085 187.486 -8.237 -1.219 -0.113 H17 FB8 39 FB8 H19 H19 H 0 1 N N N 96.515 -74.286 182.524 2.827 -2.841 -0.804 H19 FB8 40 FB8 H21 H21 H 0 1 N N N 93.203 -70.373 185.313 -4.598 1.814 -1.120 H21 FB8 41 FB8 H22 H22 H 0 1 N N N 95.138 -69.770 186.700 -6.693 3.032 -0.576 H22 FB8 42 FB8 H23 H23 H 0 1 N N N 95.048 -68.808 185.186 -7.039 1.463 -1.343 H23 FB8 43 FB8 H24 H24 H 0 1 N N N 94.563 -68.069 186.749 -7.231 1.656 0.416 H24 FB8 44 FB8 H25 H25 H 0 1 N N N 91.259 -68.895 185.082 -5.164 1.880 1.878 H25 FB8 45 FB8 H26 H26 H 0 1 N N N 92.216 -67.539 185.770 -3.566 1.982 1.100 H26 FB8 46 FB8 H27 H27 H 0 1 N N N 92.701 -68.279 184.207 -4.742 3.302 0.893 H27 FB8 47 # 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 FB8 O1 S1 DOUB N N 1 FB8 C13 S1 SING N N 2 FB8 S1 O2 DOUB N N 3 FB8 S1 C12 SING N N 4 FB8 C14 C12 DOUB Y N 5 FB8 C14 C15 SING Y N 6 FB8 C12 C11 SING Y N 7 FB8 C15 C9 DOUB Y N 8 FB8 C11 C10 DOUB Y N 9 FB8 C9 C10 SING Y N 10 FB8 C9 N3 SING N N 11 FB8 N3 C8 SING N N 12 FB8 C18 C16 SING N N 13 FB8 C8 N2 DOUB Y N 14 FB8 C8 N4 SING Y N 15 FB8 N2 C7 SING Y N 16 FB8 N4 C5 DOUB Y N 17 FB8 C16 C17 SING N N 18 FB8 C16 N5 SING N N 19 FB8 C7 C6 DOUB Y N 20 FB8 C5 C6 SING Y N 21 FB8 C5 C4 SING N N 22 FB8 N5 C4 SING Y N 23 FB8 N5 C2 SING Y N 24 FB8 C4 C3 DOUB Y N 25 FB8 C2 C1 SING N N 26 FB8 C2 N1 DOUB Y N 27 FB8 C3 N1 SING Y N 28 FB8 C14 H2 SING N N 29 FB8 C6 H3 SING N N 30 FB8 C11 H4 SING N N 31 FB8 C7 H5 SING N N 32 FB8 C10 H6 SING N N 33 FB8 C13 H7 SING N N 34 FB8 C13 H8 SING N N 35 FB8 C13 H9 SING N N 36 FB8 C3 H12 SING N N 37 FB8 N3 H14 SING N N 38 FB8 C1 H15 SING N N 39 FB8 C1 H16 SING N N 40 FB8 C1 H17 SING N N 41 FB8 C15 H19 SING N N 42 FB8 C16 H21 SING N N 43 FB8 C17 H22 SING N N 44 FB8 C17 H23 SING N N 45 FB8 C17 H24 SING N N 46 FB8 C18 H25 SING N N 47 FB8 C18 H26 SING N N 48 FB8 C18 H27 SING N N 49 # 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 FB8 InChI InChI 1.03 "InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)" FB8 InChIKey InChI 1.03 WJRRGYBTGDJBFX-UHFFFAOYSA-N FB8 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2" FB8 SMILES CACTVS 3.385 "CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2" FB8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)C" FB8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)C" # 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 FB8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FB8 "Create component" 2018-06-19 EBI FB8 "Initial release" 2018-12-05 RCSB #