data_2RJ # _chem_comp.id 2RJ _chem_comp.name "2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-13 _chem_comp.pdbx_modified_date 2014-02-28 _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 443.516 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RJ _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 4O7B _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 2RJ C01 C01 C 0 1 N N N 121.747 -5.535 -6.615 5.488 -3.725 -1.481 C01 2RJ 1 2RJ C02 C02 C 0 1 Y N N 121.476 -6.546 -5.564 5.176 -2.560 -0.577 C02 2RJ 2 2RJ C03 C03 C 0 1 Y N N 121.123 -6.248 -4.207 4.053 -1.789 -0.808 C03 2RJ 3 2RJ C04 C04 C 0 1 Y N N 120.920 -7.322 -3.303 3.766 -0.717 0.024 C04 2RJ 4 2RJ C05 C05 C 0 1 Y N N 121.035 -8.667 -3.725 4.607 -0.423 1.087 C05 2RJ 5 2RJ C06 C06 C 0 1 Y N N 121.396 -8.938 -5.042 5.728 -1.197 1.314 C06 2RJ 6 2RJ C07 C07 C 0 1 Y N N 121.599 -7.892 -5.949 6.010 -2.268 0.486 C07 2RJ 7 2RJ O08 O08 O 0 1 N N N 120.519 -7.097 -2.015 2.662 0.044 -0.201 O08 2RJ 8 2RJ C09 C09 C 0 1 Y N N 121.450 -6.832 -1.067 1.468 -0.424 0.234 C09 2RJ 9 2RJ N10 N10 N 0 1 Y N N 121.060 -6.837 0.223 1.433 -1.541 0.945 N10 2RJ 10 2RJ C11 C11 C 0 1 Y N N 121.945 -6.583 1.224 0.287 -2.033 1.390 C11 2RJ 11 2RJ C12 C12 C 0 1 Y N N 123.285 -6.350 0.907 -0.891 -1.367 1.105 C12 2RJ 12 2RJ C13 C13 C 0 1 Y N N 123.678 -6.326 -0.465 -0.824 -0.188 0.351 C13 2RJ 13 2RJ N14 N14 N 0 1 Y N N 122.731 -6.593 -1.404 0.369 0.249 -0.058 N14 2RJ 14 2RJ C15 C15 C 0 1 Y N N 125.032 -6.111 -0.861 -2.050 0.560 0.021 C15 2RJ 15 2RJ C16 C16 C 0 1 Y N N 125.996 -5.291 -0.240 -2.162 1.924 -0.189 C16 2RJ 16 2RJ N17 N17 N 0 1 Y N N 127.165 -5.402 -0.898 -3.452 2.183 -0.464 N17 2RJ 17 2RJ C18 C18 C 0 1 Y N N 126.959 -6.276 -1.887 -4.137 1.072 -0.437 C18 2RJ 18 2RJ N19 N19 N 0 1 Y N N 125.684 -6.723 -1.899 -3.316 0.042 -0.149 N19 2RJ 19 2RJ C20 C20 C 0 1 N N N 125.179 -7.691 -2.860 -3.701 -1.366 -0.027 C20 2RJ 20 2RJ C21 C21 C 0 1 N N N 125.672 -9.145 -2.660 -4.437 -1.807 -1.296 C21 2RJ 21 2RJ C22 C22 C 0 1 N N N 125.131 -10.073 -3.775 -4.889 -3.260 -1.138 C22 2RJ 22 2RJ N23 N23 N 0 1 N N N 125.521 -9.582 -5.113 -5.774 -3.375 0.028 N23 2RJ 23 2RJ C24 C24 C 0 1 N N N 125.036 -8.211 -5.371 -5.075 -3.003 1.264 C24 2RJ 24 2RJ C25 C25 C 0 1 N N N 125.527 -7.201 -4.299 -4.628 -1.541 1.178 C25 2RJ 25 2RJ C26 C26 C 0 1 Y N N 125.918 -4.368 0.830 -1.063 2.915 -0.121 C26 2RJ 26 2RJ C27 C27 C 0 1 Y N N 127.089 -4.018 1.531 -0.028 2.750 0.800 C27 2RJ 27 2RJ C28 C28 C 0 1 Y N N 127.043 -3.073 2.553 0.993 3.676 0.859 C28 2RJ 28 2RJ C29 C29 C 0 1 Y N N 125.836 -2.434 2.887 0.992 4.768 0.005 C29 2RJ 29 2RJ C30 C30 C 0 1 Y N N 124.665 -2.751 2.190 -0.034 4.935 -0.911 C30 2RJ 30 2RJ C31 C31 C 0 1 Y N N 124.718 -3.696 1.151 -1.056 4.012 -0.982 C31 2RJ 31 2RJ F32 F32 F 0 1 N N N 125.813 -1.554 3.860 1.994 5.672 0.067 F32 2RJ 32 2RJ C33 C33 C 0 1 N N N 120.967 -4.856 -3.716 3.141 -2.111 -1.964 C33 2RJ 33 2RJ H011 H011 H 0 0 N N N 120.812 -5.294 -7.142 6.114 -3.386 -2.307 H011 2RJ 34 2RJ H013 H013 H 0 0 N N N 122.152 -4.624 -6.151 6.016 -4.492 -0.915 H013 2RJ 35 2RJ H012 H012 H 0 0 N N N 122.478 -5.938 -7.331 4.560 -4.138 -1.875 H012 2RJ 36 2RJ H051 H051 H 0 0 N N N 120.845 -9.475 -3.034 4.386 0.412 1.737 H051 2RJ 37 2RJ H061 H061 H 0 0 N N N 121.520 -9.961 -5.365 6.384 -0.968 2.141 H061 2RJ 38 2RJ H071 H071 H 0 0 N N N 121.857 -8.125 -6.972 6.885 -2.874 0.667 H071 2RJ 39 2RJ H111 H111 H 0 0 N N N 121.615 -6.562 2.252 0.272 -2.945 1.968 H111 2RJ 40 2RJ H121 H121 H 0 0 N N N 124.013 -6.190 1.688 -1.839 -1.747 1.456 H121 2RJ 41 2RJ H181 H181 H 0 0 N N N 127.718 -6.587 -2.590 -5.198 0.990 -0.623 H181 2RJ 42 2RJ H201 H201 H 0 0 N N N 124.082 -7.709 -2.785 -2.808 -1.978 0.106 H201 2RJ 43 2RJ H212 H212 H 0 0 N N N 125.321 -9.513 -1.684 -5.307 -1.169 -1.451 H212 2RJ 44 2RJ H211 H211 H 0 0 N N N 126.772 -9.158 -2.683 -3.768 -1.724 -2.152 H211 2RJ 45 2RJ H222 H222 H 0 0 N N N 124.033 -10.109 -3.711 -5.426 -3.572 -2.034 H222 2RJ 46 2RJ H221 H221 H 0 0 N N N 125.540 -11.084 -3.630 -4.017 -3.899 -0.997 H221 2RJ 47 2RJ H231 H231 H 0 0 N N N 125.137 -10.194 -5.804 -6.162 -4.304 0.097 H231 2RJ 48 2RJ H241 H241 H 0 0 N N N 125.401 -7.886 -6.357 -5.747 -3.128 2.113 H241 2RJ 49 2RJ H242 H242 H 0 0 N N N 123.936 -8.219 -5.372 -4.202 -3.642 1.394 H242 2RJ 50 2RJ H251 H251 H 0 0 N N N 126.618 -7.088 -4.385 -4.095 -1.270 2.090 H251 2RJ 51 2RJ H252 H252 H 0 0 N N N 125.043 -6.229 -4.474 -5.501 -0.900 1.062 H252 2RJ 52 2RJ H271 H271 H 0 0 N N N 128.028 -4.485 1.274 -0.027 1.900 1.465 H271 2RJ 53 2RJ H281 H281 H 0 0 N N N 127.945 -2.828 3.095 1.794 3.550 1.572 H281 2RJ 54 2RJ H301 H301 H 0 0 N N N 123.731 -2.275 2.448 -0.030 5.788 -1.574 H301 2RJ 55 2RJ H311 H311 H 0 0 N N N 123.823 -3.913 0.587 -1.853 4.141 -1.700 H311 2RJ 56 2RJ H333 H333 H 0 0 N N N 119.924 -4.534 -3.849 2.371 -2.809 -1.636 H333 2RJ 57 2RJ H332 H332 H 0 0 N N N 121.231 -4.812 -2.649 2.673 -1.195 -2.324 H332 2RJ 58 2RJ H331 H331 H 0 0 N N N 121.632 -4.190 -4.286 3.721 -2.563 -2.769 H331 2RJ 59 # 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 2RJ C01 C02 SING N N 1 2RJ C07 C02 DOUB Y N 2 2RJ C07 C06 SING Y N 3 2RJ C02 C03 SING Y N 4 2RJ C24 N23 SING N N 5 2RJ C24 C25 SING N N 6 2RJ N23 C22 SING N N 7 2RJ C06 C05 DOUB Y N 8 2RJ C25 C20 SING N N 9 2RJ C03 C33 SING N N 10 2RJ C03 C04 DOUB Y N 11 2RJ C22 C21 SING N N 12 2RJ C05 C04 SING Y N 13 2RJ C04 O08 SING N N 14 2RJ C20 C21 SING N N 15 2RJ C20 N19 SING N N 16 2RJ O08 C09 SING N N 17 2RJ N19 C18 SING Y N 18 2RJ N19 C15 SING Y N 19 2RJ C18 N17 DOUB Y N 20 2RJ N14 C09 DOUB Y N 21 2RJ N14 C13 SING Y N 22 2RJ C09 N10 SING Y N 23 2RJ N17 C16 SING Y N 24 2RJ C15 C13 SING N N 25 2RJ C15 C16 DOUB Y N 26 2RJ C13 C12 DOUB Y N 27 2RJ C16 C26 SING N N 28 2RJ N10 C11 DOUB Y N 29 2RJ C26 C31 DOUB Y N 30 2RJ C26 C27 SING Y N 31 2RJ C12 C11 SING Y N 32 2RJ C31 C30 SING Y N 33 2RJ C27 C28 DOUB Y N 34 2RJ C30 C29 DOUB Y N 35 2RJ C28 C29 SING Y N 36 2RJ C29 F32 SING N N 37 2RJ C01 H011 SING N N 38 2RJ C01 H013 SING N N 39 2RJ C01 H012 SING N N 40 2RJ C05 H051 SING N N 41 2RJ C06 H061 SING N N 42 2RJ C07 H071 SING N N 43 2RJ C11 H111 SING N N 44 2RJ C12 H121 SING N N 45 2RJ C18 H181 SING N N 46 2RJ C20 H201 SING N N 47 2RJ C21 H212 SING N N 48 2RJ C21 H211 SING N N 49 2RJ C22 H222 SING N N 50 2RJ C22 H221 SING N N 51 2RJ N23 H231 SING N N 52 2RJ C24 H241 SING N N 53 2RJ C24 H242 SING N N 54 2RJ C25 H251 SING N N 55 2RJ C25 H252 SING N N 56 2RJ C27 H271 SING N N 57 2RJ C28 H281 SING N N 58 2RJ C30 H301 SING N N 59 2RJ C31 H311 SING N N 60 2RJ C33 H333 SING N N 61 2RJ C33 H332 SING N N 62 2RJ C33 H331 SING N N 63 # 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 2RJ SMILES ACDLabs 12.01 "Fc5ccc(c1ncn(c1c3nc(Oc2cccc(c2C)C)ncc3)C4CCNCC4)cc5" 2RJ InChI InChI 1.03 "InChI=1S/C26H26FN5O/c1-17-4-3-5-23(18(17)2)33-26-29-15-12-22(31-26)25-24(19-6-8-20(27)9-7-19)30-16-32(25)21-10-13-28-14-11-21/h3-9,12,15-16,21,28H,10-11,13-14H2,1-2H3" 2RJ InChIKey InChI 1.03 YJNZNIAEANFDMJ-UHFFFAOYSA-N 2RJ SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C" 2RJ SMILES CACTVS 3.385 "Cc1cccc(Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C" 2RJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1C)Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F" 2RJ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1C)Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)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 2RJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine" 2RJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-yl-imidazol-4-yl]pyrimidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2RJ "Create component" 2014-01-13 RCSB 2RJ "Initial release" 2014-03-05 RCSB #