data_KJQ # _chem_comp.id KJQ _chem_comp.name "(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-25 _chem_comp.pdbx_modified_date 2013-06-14 _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 407.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJQ _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 4JQ7 _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 KJQ C3 C3 C 0 1 Y N N -52.706 0.153 -22.087 0.578 -1.628 0.084 C3 KJQ 1 KJQ C2 C2 C 0 1 Y N N -51.792 -0.273 -21.171 1.419 -0.427 0.023 C2 KJQ 2 KJQ N8 N8 N 0 1 Y N N -53.975 0.622 -24.029 -1.211 -3.145 0.120 N8 KJQ 3 KJQ C9 C9 C 0 1 Y N N -54.885 1.364 -23.292 -0.345 -4.133 0.248 C9 KJQ 4 KJQ C6 C6 C 0 1 Y N N -52.921 0.031 -23.433 -0.799 -1.882 0.039 C6 KJQ 5 KJQ C4 C4 C 0 1 Y N N -53.595 0.879 -21.371 1.464 -2.711 0.213 C4 KJQ 6 KJQ C1 C1 C 0 1 Y N N -52.161 0.200 -19.956 2.709 -0.873 0.117 C1 KJQ 7 KJQ C23 C23 C 0 1 Y N N -52.901 -0.200 -27.852 -5.023 -0.085 1.146 C23 KJQ 8 KJQ C25 C25 C 0 1 Y N N -52.928 0.814 -28.807 -5.725 1.023 1.583 C25 KJQ 9 KJQ C27 C27 C 0 1 Y N N -52.484 2.091 -28.479 -5.315 2.291 1.212 C27 KJQ 10 KJQ C26 C26 C 0 1 Y N N -52.014 2.345 -27.194 -4.205 2.450 0.405 C26 KJQ 11 KJQ C24 C24 C 0 1 Y N N -51.976 1.326 -26.240 -3.503 1.341 -0.032 C24 KJQ 12 KJQ C22 C22 C 0 1 Y N N -52.424 0.035 -26.556 -3.912 0.074 0.339 C22 KJQ 13 KJQ CA CA C 0 1 N N S -52.424 -1.047 -25.626 -3.144 -1.134 -0.132 CA KJQ 14 KJQ C C C 0 1 N N N -51.442 -2.105 -26.120 -3.552 -1.470 -1.567 C KJQ 15 KJQ O O O 0 1 N N N -51.653 -3.257 -25.292 -3.370 -0.321 -2.396 O KJQ 16 KJQ N N N 0 1 N N N -52.070 -0.656 -24.226 -1.708 -0.847 -0.086 N KJQ 17 KJQ N7 N7 N 0 1 Y N N -54.663 1.477 -21.926 0.956 -3.938 0.290 N7 KJQ 18 KJQ O5 O5 O 0 1 Y N N -53.245 0.881 -20.122 2.714 -2.217 0.228 O5 KJQ 19 KJQ C10 C10 C 0 1 Y N N -51.649 0.074 -18.713 3.910 -0.016 0.100 C10 KJQ 20 KJQ C14 C14 C 0 1 Y N N -50.747 -0.920 -18.303 4.917 -0.200 1.050 C14 KJQ 21 KJQ C17 C17 C 0 1 Y N N -50.302 -0.981 -16.977 6.037 0.605 1.028 C17 KJQ 22 KJQ C21 C21 C 0 1 Y N N -50.760 -0.064 -16.034 6.164 1.593 0.068 C21 KJQ 23 KJQ C18 C18 C 0 1 Y N N -51.667 0.917 -16.421 5.170 1.781 -0.877 C18 KJQ 24 KJQ C15 C15 C 0 1 Y N N -52.110 0.978 -17.741 4.048 0.980 -0.871 C15 KJQ 25 KJQ C11 C11 C 0 1 Y N N -50.723 -1.046 -21.430 0.966 0.976 -0.113 C11 KJQ 26 KJQ C13 C13 C 0 1 Y N N -49.420 -0.568 -21.270 1.143 1.874 0.939 C13 KJQ 27 KJQ C16 C16 C 0 1 Y N N -48.330 -1.401 -21.537 0.719 3.181 0.806 C16 KJQ 28 KJQ C20 C20 C 0 1 Y N N -48.528 -2.712 -21.967 0.119 3.600 -0.368 C20 KJQ 29 KJQ C19 C19 C 0 1 Y N N -49.825 -3.195 -22.127 -0.058 2.714 -1.416 C19 KJQ 30 KJQ C12 C12 C 0 1 Y N N -50.915 -2.368 -21.852 0.366 1.407 -1.297 C12 KJQ 31 KJQ H1 H1 H 0 1 N N N -55.735 1.836 -23.763 -0.719 -5.144 0.311 H1 KJQ 32 KJQ H2 H2 H 0 1 N N N -53.254 -1.186 -28.116 -5.340 -1.075 1.440 H2 KJQ 33 KJQ H3 H3 H 0 1 N N N -53.294 0.609 -29.802 -6.593 0.899 2.213 H3 KJQ 34 KJQ H4 H4 H 0 1 N N N -52.504 2.880 -29.216 -5.864 3.156 1.552 H4 KJQ 35 KJQ H5 H5 H 0 1 N N N -51.676 3.337 -26.933 -3.885 3.440 0.114 H5 KJQ 36 KJQ H6 H6 H 0 1 N N N -51.598 1.534 -25.250 -2.635 1.465 -0.663 H6 KJQ 37 KJQ H7 H7 H 0 1 N N N -53.425 -1.503 -25.609 -3.366 -1.981 0.517 H7 KJQ 38 KJQ H8 H8 H 0 1 N N N -51.642 -2.350 -27.174 -2.934 -2.288 -1.939 H8 KJQ 39 KJQ H9 H9 H 0 1 N N N -50.408 -1.744 -26.017 -4.600 -1.770 -1.586 H9 KJQ 40 KJQ H10 H10 H 0 1 N N N -51.062 -3.952 -25.559 -3.609 -0.462 -3.322 H10 KJQ 41 KJQ H11 H11 H 0 1 N N N -51.863 -1.507 -23.743 -1.394 0.069 -0.145 H11 KJQ 42 KJQ H12 H12 H 0 1 N N N -50.392 -1.646 -19.019 4.819 -0.970 1.801 H12 KJQ 43 KJQ H13 H13 H 0 1 N N N -49.598 -1.745 -16.683 6.816 0.464 1.763 H13 KJQ 44 KJQ H14 H14 H 0 1 N N N -50.414 -0.114 -15.012 7.043 2.220 0.055 H14 KJQ 45 KJQ H15 H15 H 0 1 N N N -52.029 1.633 -15.697 5.276 2.554 -1.624 H15 KJQ 46 KJQ H16 H16 H 0 1 N N N -52.824 1.738 -18.023 3.276 1.124 -1.612 H16 KJQ 47 KJQ H17 H17 H 0 1 N N N -49.255 0.447 -20.939 1.610 1.548 1.857 H17 KJQ 48 KJQ H18 H18 H 0 1 N N N -47.325 -1.026 -21.409 0.854 3.877 1.621 H18 KJQ 49 KJQ H19 H19 H 0 1 N N N -47.681 -3.349 -22.175 -0.212 4.623 -0.467 H19 KJQ 50 KJQ H20 H20 H 0 1 N N N -49.987 -4.208 -22.464 -0.527 3.047 -2.330 H20 KJQ 51 KJQ H21 H21 H 0 1 N N N -51.918 -2.752 -21.966 0.227 0.716 -2.116 H21 KJQ 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 KJQ C25 C27 DOUB Y N 1 KJQ C25 C23 SING Y N 2 KJQ C27 C26 SING Y N 3 KJQ C23 C22 DOUB Y N 4 KJQ C26 C24 DOUB Y N 5 KJQ C22 C24 SING Y N 6 KJQ C22 CA SING N N 7 KJQ C CA SING N N 8 KJQ C O SING N N 9 KJQ CA N SING N N 10 KJQ N C6 SING N N 11 KJQ N8 C6 DOUB Y N 12 KJQ N8 C9 SING Y N 13 KJQ C6 C3 SING Y N 14 KJQ C9 N7 DOUB Y N 15 KJQ C19 C20 DOUB Y N 16 KJQ C19 C12 SING Y N 17 KJQ C3 C4 DOUB Y N 18 KJQ C3 C2 SING Y N 19 KJQ C20 C16 SING Y N 20 KJQ N7 C4 SING Y N 21 KJQ C12 C11 DOUB Y N 22 KJQ C16 C13 DOUB Y N 23 KJQ C11 C13 SING Y N 24 KJQ C11 C2 SING N N 25 KJQ C4 O5 SING Y N 26 KJQ C2 C1 DOUB Y N 27 KJQ O5 C1 SING Y N 28 KJQ C1 C10 SING N N 29 KJQ C10 C14 DOUB Y N 30 KJQ C10 C15 SING Y N 31 KJQ C14 C17 SING Y N 32 KJQ C15 C18 DOUB Y N 33 KJQ C17 C21 DOUB Y N 34 KJQ C18 C21 SING Y N 35 KJQ C9 H1 SING N N 36 KJQ C23 H2 SING N N 37 KJQ C25 H3 SING N N 38 KJQ C27 H4 SING N N 39 KJQ C26 H5 SING N N 40 KJQ C24 H6 SING N N 41 KJQ CA H7 SING N N 42 KJQ C H8 SING N N 43 KJQ C H9 SING N N 44 KJQ O H10 SING N N 45 KJQ N H11 SING N N 46 KJQ C14 H12 SING N N 47 KJQ C17 H13 SING N N 48 KJQ C21 H14 SING N N 49 KJQ C18 H15 SING N N 50 KJQ C15 H16 SING N N 51 KJQ C13 H17 SING N N 52 KJQ C16 H18 SING N N 53 KJQ C20 H19 SING N N 54 KJQ C19 H20 SING N N 55 KJQ C12 H21 SING N N 56 # 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 KJQ SMILES ACDLabs 12.01 "n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NC(c5ccccc5)CO" KJQ InChI InChI 1.03 "InChI=1S/C26H21N3O2/c30-16-21(18-10-4-1-5-11-18)29-25-23-22(19-12-6-2-7-13-19)24(20-14-8-3-9-15-20)31-26(23)28-17-27-25/h1-15,17,21,30H,16H2,(H,27,28,29)/t21-/m1/s1" KJQ InChIKey InChI 1.03 CCGBAJCQZPJWCS-OAQYLSRUSA-N KJQ SMILES_CANONICAL CACTVS 3.370 "OC[C@@H](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5" KJQ SMILES CACTVS 3.370 "OC[CH](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5" KJQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5" KJQ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5" # 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 KJQ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol" KJQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenyl-ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJQ "Create component" 2013-03-25 PDBJ KJQ "Initial release" 2013-06-19 RCSB #