data_SB0 # _chem_comp.id SB0 _chem_comp.name "trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-01 _chem_comp.pdbx_modified_date 2013-05-31 _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 368.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SB0 _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 4FA2 _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 SB0 F8 F8 F 0 1 N N N -6.100 -0.229 15.635 -6.225 -1.343 0.257 F8 SB0 1 SB0 C2 C2 C 0 1 Y N N -5.407 0.198 16.716 -4.877 -1.422 0.195 C2 SB0 2 SB0 C1 C1 C 0 1 Y N N -4.212 0.892 16.495 -4.278 -2.403 -0.580 C1 SB0 3 SB0 C6 C6 C 0 1 Y N N -3.450 1.354 17.554 -2.903 -2.488 -0.646 C6 SB0 4 SB0 C5 C5 C 0 1 Y N N -3.842 1.080 18.854 -2.115 -1.585 0.067 C5 SB0 5 SB0 C4 C4 C 0 1 Y N N -5.045 0.404 19.091 -2.723 -0.599 0.845 C4 SB0 6 SB0 C3 C3 C 0 1 Y N N -5.827 -0.039 18.017 -4.099 -0.520 0.901 C3 SB0 7 SB0 C7 C7 C 0 1 Y N N -3.045 1.566 19.984 -0.638 -1.672 -0.001 C7 SB0 8 SB0 N9 N9 N 0 1 Y N N -2.632 2.848 20.133 0.090 -2.799 -0.098 N9 SB0 9 SB0 C10 C10 C 0 1 Y N N -1.967 2.939 21.295 1.359 -2.498 -0.134 C10 SB0 10 SB0 N11 N11 N 0 1 Y N N -1.966 1.724 21.895 1.508 -1.159 -0.062 N11 SB0 11 SB0 C19 C19 C 0 1 N N N -1.295 1.455 23.198 2.777 -0.426 -0.073 C19 SB0 12 SB0 C20 C20 C 0 1 N N N -2.065 2.129 24.333 3.595 -0.841 -1.298 C20 SB0 13 SB0 C21 C21 C 0 1 N N N -1.353 1.932 25.683 4.919 -0.075 -1.310 C21 SB0 14 SB0 C22 C22 C 0 1 N N N 0.117 2.339 25.621 5.706 -0.398 -0.038 C22 SB0 15 SB0 O25 O25 O 0 1 N N N 0.792 1.963 26.820 6.943 0.317 -0.049 O25 SB0 16 SB0 C23 C23 C 0 1 N N N 0.829 1.636 24.478 4.888 0.016 1.186 C23 SB0 17 SB0 C24 C24 C 0 1 N N N 0.137 1.966 23.171 3.564 -0.749 1.198 C24 SB0 18 SB0 C12 C12 C 0 1 Y N N -2.640 0.844 21.119 0.248 -0.609 0.019 C12 SB0 19 SB0 C13 C13 C 0 1 Y N N -2.762 -0.630 21.419 -0.089 0.823 0.110 C13 SB0 20 SB0 N14 N14 N 0 1 Y N N -2.967 -1.081 22.677 -1.245 1.281 -0.374 N14 SB0 21 SB0 C15 C15 C 0 1 Y N N -2.993 -2.416 22.951 -1.547 2.564 -0.292 C15 SB0 22 SB0 O26 O26 O 0 1 N N N -3.221 -2.797 24.246 -2.730 2.997 -0.792 O26 SB0 23 SB0 C27 C27 C 0 1 N N N -3.510 -1.791 25.227 -3.010 4.393 -0.679 C27 SB0 24 SB0 N16 N16 N 0 1 Y N N -2.790 -3.345 21.996 -0.726 3.439 0.268 N16 SB0 25 SB0 C17 C17 C 0 1 Y N N -2.562 -2.945 20.728 0.439 3.059 0.770 C17 SB0 26 SB0 C18 C18 C 0 1 Y N N -2.527 -1.579 20.425 0.798 1.727 0.712 C18 SB0 27 SB0 H1 H1 H 0 1 N N N -3.879 1.070 15.483 -4.889 -3.102 -1.132 H1 SB0 28 SB0 H2 H2 H 0 1 N N N -2.553 1.926 17.367 -2.437 -3.253 -1.250 H2 SB0 29 SB0 H3 H3 H 0 1 N N N -5.371 0.224 20.105 -2.117 0.102 1.399 H3 SB0 30 SB0 H4 H4 H 0 1 N N N -6.753 -0.563 18.201 -4.570 0.246 1.500 H4 SB0 31 SB0 H5 H5 H 0 1 N N N -1.508 3.834 21.688 2.166 -3.212 -0.211 H5 SB0 32 SB0 H6 H6 H 0 1 N N N -1.280 0.370 23.379 2.577 0.644 -0.115 H6 SB0 33 SB0 H7 H7 H 0 1 N N N -2.144 3.206 24.123 3.794 -1.912 -1.256 H7 SB0 34 SB0 H8 H8 H 0 1 N N N -3.073 1.692 24.392 3.034 -0.611 -2.204 H8 SB0 35 SB0 H9 H9 H 0 1 N N N -1.859 2.545 26.444 5.502 -0.370 -2.183 H9 SB0 36 SB0 H10 H10 H 0 1 N N N -1.416 0.871 25.966 4.720 0.996 -1.352 H10 SB0 37 SB0 H11 H11 H 0 1 N N N 0.181 3.427 25.470 5.906 -1.469 0.003 H11 SB0 38 SB0 H12 H12 H 0 1 N N N 0.376 2.383 27.563 7.495 0.160 0.729 H12 SB0 39 SB0 H13 H13 H 0 1 N N N 0.802 0.549 24.643 5.449 -0.213 2.092 H13 SB0 40 SB0 H14 H14 H 0 1 N N N 1.875 1.974 24.434 4.689 1.087 1.145 H14 SB0 41 SB0 H15 H15 H 0 1 N N N 0.679 1.489 22.341 2.981 -0.454 2.071 H15 SB0 42 SB0 H16 H16 H 0 1 N N N 0.132 3.056 23.026 3.763 -1.820 1.240 H16 SB0 43 SB0 H17 H17 H 0 1 N N N -3.666 -2.267 26.206 -3.986 4.604 -1.118 H17 SB0 44 SB0 H18 H18 H 0 1 N N N -2.666 -1.088 25.291 -3.016 4.679 0.373 H18 SB0 45 SB0 H19 H19 H 0 1 N N N -4.420 -1.246 24.936 -2.244 4.962 -1.206 H19 SB0 46 SB0 H20 H20 H 0 1 N N N -2.407 -3.677 19.949 1.100 3.783 1.223 H20 SB0 47 SB0 H21 H21 H 0 1 N N N -2.317 -1.258 19.415 1.742 1.390 1.115 H21 SB0 48 # 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 SB0 F8 C2 SING N N 1 SB0 C1 C2 DOUB Y N 2 SB0 C1 C6 SING Y N 3 SB0 C2 C3 SING Y N 4 SB0 C6 C5 DOUB Y N 5 SB0 C3 C4 DOUB Y N 6 SB0 C5 C4 SING Y N 7 SB0 C5 C7 SING N N 8 SB0 C7 N9 SING Y N 9 SB0 C7 C12 DOUB Y N 10 SB0 N9 C10 DOUB Y N 11 SB0 C18 C17 DOUB Y N 12 SB0 C18 C13 SING Y N 13 SB0 C17 N16 SING Y N 14 SB0 C12 C13 SING N N 15 SB0 C12 N11 SING Y N 16 SB0 C10 N11 SING Y N 17 SB0 C13 N14 DOUB Y N 18 SB0 N11 C19 SING N N 19 SB0 N16 C15 DOUB Y N 20 SB0 N14 C15 SING Y N 21 SB0 C15 O26 SING N N 22 SB0 C24 C19 SING N N 23 SB0 C24 C23 SING N N 24 SB0 C19 C20 SING N N 25 SB0 O26 C27 SING N N 26 SB0 C20 C21 SING N N 27 SB0 C23 C22 SING N N 28 SB0 C22 C21 SING N N 29 SB0 C22 O25 SING N N 30 SB0 C1 H1 SING N N 31 SB0 C6 H2 SING N N 32 SB0 C4 H3 SING N N 33 SB0 C3 H4 SING N N 34 SB0 C10 H5 SING N N 35 SB0 C19 H6 SING N N 36 SB0 C20 H7 SING N N 37 SB0 C20 H8 SING N N 38 SB0 C21 H9 SING N N 39 SB0 C21 H10 SING N N 40 SB0 C22 H11 SING N N 41 SB0 O25 H12 SING N N 42 SB0 C23 H13 SING N N 43 SB0 C23 H14 SING N N 44 SB0 C24 H15 SING N N 45 SB0 C24 H16 SING N N 46 SB0 C27 H17 SING N N 47 SB0 C27 H18 SING N N 48 SB0 C27 H19 SING N N 49 SB0 C17 H20 SING N N 50 SB0 C18 H21 SING N N 51 # 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 SB0 SMILES ACDLabs 12.01 "Fc4ccc(c1ncn(c1c2nc(OC)ncc2)C3CCC(O)CC3)cc4" SB0 InChI InChI 1.03 "InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3/t15-,16-" SB0 InChIKey InChI 1.03 ZQUSFAUAYSEREK-WKILWMFISA-N SB0 SMILES_CANONICAL CACTVS 3.370 "COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[C@@H]4CC[C@@H](O)CC4" SB0 SMILES CACTVS 3.370 "COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[CH]4CC[CH](O)CC4" SB0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1nccc(n1)c2c(ncn2C3CCC(CC3)O)c4ccc(cc4)F" SB0 SMILES "OpenEye OEToolkits" 1.7.6 "COc1nccc(n1)c2c(ncn2C3CCC(CC3)O)c4ccc(cc4)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 SB0 "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol" SB0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SB0 "Create component" 2012-06-01 RCSB SB0 "Initial release" 2013-06-05 RCSB #