data_FJ5 # _chem_comp.id FJ5 _chem_comp.name "N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H31 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-19 _chem_comp.pdbx_modified_date 2014-07-25 _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 477.552 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FJ5 _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 4LWH _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 FJ5 C01 C01 C 0 1 Y N N 1.564 -34.061 -25.102 -3.118 0.124 0.342 C01 FJ5 1 FJ5 C02 C02 C 0 1 Y N N 0.306 -33.668 -24.649 -2.917 1.198 -0.524 C02 FJ5 2 FJ5 C03 C03 C 0 1 Y N N 0.199 -32.950 -23.435 -3.630 2.365 -0.352 C03 FJ5 3 FJ5 C04 C04 C 0 1 Y N N 1.338 -32.625 -22.708 -4.550 2.475 0.683 C04 FJ5 4 FJ5 C05 C05 C 0 1 Y N N 2.589 -33.033 -23.156 -4.757 1.412 1.549 C05 FJ5 5 FJ5 C06 C06 C 0 1 Y N N 2.696 -33.751 -24.376 -4.045 0.236 1.384 C06 FJ5 6 FJ5 O07 O07 O 0 1 N N N 3.955 -34.107 -24.866 -4.246 -0.806 2.232 O07 FJ5 7 FJ5 O08 O08 O 0 1 N N N 1.251 -31.937 -21.517 -5.250 3.628 0.847 O08 FJ5 8 FJ5 C09 C09 C 0 1 N N N -1.187 -32.455 -22.996 -3.411 3.524 -1.290 C09 FJ5 9 FJ5 C10 C10 C 0 1 Y N N 1.626 -34.880 -26.333 -2.357 -1.133 0.156 C10 FJ5 10 FJ5 C11 C11 C 0 1 N N N -2.243 -33.417 -23.196 -1.949 3.969 -1.218 C11 FJ5 11 FJ5 C12 C12 C 0 1 N N N -1.454 -31.129 -23.657 -3.743 3.093 -2.720 C12 FJ5 12 FJ5 N13 N13 N 0 1 Y N N 2.318 -34.729 -27.450 -2.828 -2.357 0.165 N13 FJ5 13 FJ5 O14 O14 O 0 1 Y N N 2.040 -35.731 -28.285 -1.967 -3.183 -0.014 O14 FJ5 14 FJ5 C15 C15 C 0 1 Y N N 1.181 -36.583 -27.778 -0.748 -2.649 -0.176 C15 FJ5 15 FJ5 C16 C16 C 0 1 Y N N 0.843 -36.108 -26.472 -0.910 -1.275 -0.084 C16 FJ5 16 FJ5 C17 C17 C 0 1 Y N N -0.071 -36.621 -25.411 0.118 -0.213 -0.191 C17 FJ5 17 FJ5 C18 C18 C 0 1 Y N N -1.474 -36.643 -25.622 0.432 0.572 0.918 C18 FJ5 18 FJ5 C19 C19 C 0 1 Y N N -2.307 -37.098 -24.588 1.390 1.559 0.812 C19 FJ5 19 FJ5 C20 C20 C 0 1 Y N N -1.761 -37.516 -23.360 2.039 1.770 -0.392 C20 FJ5 20 FJ5 C21 C21 C 0 1 Y N N -0.366 -37.471 -23.135 1.731 0.995 -1.495 C21 FJ5 21 FJ5 C22 C22 C 0 1 Y N N 0.467 -37.014 -24.169 0.779 0.001 -1.400 C22 FJ5 22 FJ5 C23 C23 C 0 1 N N N -2.699 -37.959 -22.239 3.084 2.851 -0.501 C23 FJ5 23 FJ5 N24 N24 N 0 1 N N N -2.742 -39.393 -22.107 4.402 2.293 -0.169 N24 FJ5 24 FJ5 N25 N25 N 0 1 N N N 0.603 -37.757 -28.411 0.436 -3.332 -0.397 N25 FJ5 25 FJ5 C26 C26 C 0 1 N N N 0.511 -39.049 -27.731 0.433 -4.678 -0.469 C26 FJ5 26 FJ5 O27 O27 O 0 1 N N N 0.004 -39.959 -28.336 -0.605 -5.291 -0.340 O27 FJ5 27 FJ5 C28 C28 C 0 1 N N N 1.350 -39.343 -26.521 1.722 -5.422 -0.710 C28 FJ5 28 FJ5 C29 C29 C 0 1 N N N 0.575 -40.162 -25.545 2.275 -6.267 0.439 C29 FJ5 29 FJ5 C30 C30 C 0 1 N N N 1.588 -40.812 -26.423 1.653 -6.949 -0.781 C30 FJ5 30 FJ5 C31 C31 C 0 1 N N N -3.355 -40.081 -23.175 4.465 1.895 1.245 C31 FJ5 31 FJ5 C32 C32 C 0 1 N N N -3.874 -41.447 -22.889 5.831 1.266 1.531 C32 FJ5 32 FJ5 O33 O33 O 0 1 N N N -4.420 -41.568 -21.601 6.861 2.195 1.183 O33 FJ5 33 FJ5 C34 C34 C 0 1 N N N -3.476 -41.212 -20.641 6.829 2.602 -0.187 C34 FJ5 34 FJ5 C35 C35 C 0 1 N N N -3.113 -39.782 -20.796 5.474 3.246 -0.492 C35 FJ5 35 FJ5 H1 H1 H 0 1 N N N -0.579 -33.909 -25.219 -2.202 1.115 -1.329 H1 FJ5 36 FJ5 H2 H2 H 0 1 N N N 3.474 -32.805 -22.580 -5.473 1.502 2.353 H2 FJ5 37 FJ5 H3 H3 H 0 1 N N N 4.625 -33.825 -24.254 -3.670 -0.799 3.008 H3 FJ5 38 FJ5 H4 H4 H 0 1 N N N 2.123 -31.804 -21.163 -6.087 3.653 0.363 H4 FJ5 39 FJ5 H5 H5 H 0 1 N N N -1.118 -32.261 -21.915 -4.058 4.352 -1.001 H5 FJ5 40 FJ5 H6 H6 H 0 1 N N N -1.983 -34.358 -22.689 -1.791 4.808 -1.896 H6 FJ5 41 FJ5 H7 H7 H 0 1 N N N -3.182 -33.023 -22.779 -1.713 4.276 -0.199 H7 FJ5 42 FJ5 H8 H8 H 0 1 N N N -2.370 -33.604 -24.273 -1.303 3.141 -1.507 H8 FJ5 43 FJ5 H9 H9 H 0 1 N N N -2.444 -30.760 -23.353 -4.785 2.776 -2.771 H9 FJ5 44 FJ5 H10 H10 H 0 1 N N N -0.684 -30.406 -23.352 -3.585 3.932 -3.398 H10 FJ5 45 FJ5 H11 H11 H 0 1 N N N -1.429 -31.252 -24.750 -3.097 2.265 -3.009 H11 FJ5 46 FJ5 H12 H12 H 0 1 N N N -1.894 -36.315 -26.562 -0.074 0.407 1.858 H12 FJ5 47 FJ5 H13 H13 H 0 1 N N N -3.376 -37.128 -24.736 1.634 2.167 1.670 H13 FJ5 48 FJ5 H14 H14 H 0 1 N N N 0.050 -37.782 -22.188 2.241 1.165 -2.432 H14 FJ5 49 FJ5 H15 H15 H 0 1 N N N 1.534 -36.963 -24.010 0.543 -0.606 -2.261 H15 FJ5 50 FJ5 H16 H16 H 0 1 N N N -2.349 -37.525 -21.291 3.099 3.239 -1.519 H16 FJ5 51 FJ5 H17 H17 H 0 1 N N N -3.713 -37.592 -22.458 2.846 3.658 0.192 H17 FJ5 52 FJ5 H19 H19 H 0 1 N N N 0.256 -37.679 -29.345 1.266 -2.843 -0.501 H19 FJ5 53 FJ5 H20 H20 H 0 1 N N N 2.109 -38.625 -26.177 2.440 -4.920 -1.357 H20 FJ5 54 FJ5 H21 H21 H 0 1 N N N 0.767 -40.060 -24.467 3.358 -6.321 0.548 H21 FJ5 55 FJ5 H22 H22 H 0 1 N N N -0.497 -40.347 -25.711 1.707 -6.285 1.370 H22 FJ5 56 FJ5 H23 H23 H 0 1 N N N 1.264 -41.477 -27.237 0.676 -7.415 -0.653 H23 FJ5 57 FJ5 H24 H24 H 0 1 N N N 2.527 -41.189 -25.993 2.327 -7.451 -1.475 H24 FJ5 58 FJ5 H25 H25 H 0 1 N N N -2.613 -40.170 -23.982 4.329 2.774 1.876 H25 FJ5 59 FJ5 H26 H26 H 0 1 N N N -4.202 -39.470 -23.521 3.679 1.171 1.455 H26 FJ5 60 FJ5 H27 H27 H 0 1 N N N -4.656 -41.686 -23.625 5.904 1.022 2.591 H27 FJ5 61 FJ5 H28 H28 H 0 1 N N N -3.046 -42.164 -22.987 5.944 0.358 0.940 H28 FJ5 62 FJ5 H29 H29 H 0 1 N N N -3.897 -41.375 -19.638 7.624 3.325 -0.370 H29 FJ5 63 FJ5 H30 H30 H 0 1 N N N -2.576 -41.832 -20.766 6.973 1.733 -0.829 H30 FJ5 64 FJ5 H31 H31 H 0 1 N N N -2.266 -39.571 -20.126 5.424 3.506 -1.549 H31 FJ5 65 FJ5 H32 H32 H 0 1 N N N -3.980 -39.176 -20.494 5.354 4.146 0.112 H32 FJ5 66 # 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 FJ5 N25 C15 SING N N 1 FJ5 N25 C26 SING N N 2 FJ5 O27 C26 DOUB N N 3 FJ5 O14 C15 SING Y N 4 FJ5 O14 N13 SING Y N 5 FJ5 C15 C16 DOUB Y N 6 FJ5 C26 C28 SING N N 7 FJ5 N13 C10 DOUB Y N 8 FJ5 C28 C30 SING N N 9 FJ5 C28 C29 SING N N 10 FJ5 C16 C10 SING Y N 11 FJ5 C16 C17 SING N N 12 FJ5 C30 C29 SING N N 13 FJ5 C10 C01 SING N N 14 FJ5 C18 C17 DOUB Y N 15 FJ5 C18 C19 SING Y N 16 FJ5 C17 C22 SING Y N 17 FJ5 C01 C02 DOUB Y N 18 FJ5 C01 C06 SING Y N 19 FJ5 O07 C06 SING N N 20 FJ5 C02 C03 SING Y N 21 FJ5 C19 C20 DOUB Y N 22 FJ5 C06 C05 DOUB Y N 23 FJ5 C22 C21 DOUB Y N 24 FJ5 C12 C09 SING N N 25 FJ5 C03 C09 SING N N 26 FJ5 C03 C04 DOUB Y N 27 FJ5 C20 C21 SING Y N 28 FJ5 C20 C23 SING N N 29 FJ5 C11 C09 SING N N 30 FJ5 C31 C32 SING N N 31 FJ5 C31 N24 SING N N 32 FJ5 C05 C04 SING Y N 33 FJ5 C32 O33 SING N N 34 FJ5 C04 O08 SING N N 35 FJ5 C23 N24 SING N N 36 FJ5 N24 C35 SING N N 37 FJ5 O33 C34 SING N N 38 FJ5 C35 C34 SING N N 39 FJ5 C02 H1 SING N N 40 FJ5 C05 H2 SING N N 41 FJ5 O07 H3 SING N N 42 FJ5 O08 H4 SING N N 43 FJ5 C09 H5 SING N N 44 FJ5 C11 H6 SING N N 45 FJ5 C11 H7 SING N N 46 FJ5 C11 H8 SING N N 47 FJ5 C12 H9 SING N N 48 FJ5 C12 H10 SING N N 49 FJ5 C12 H11 SING N N 50 FJ5 C18 H12 SING N N 51 FJ5 C19 H13 SING N N 52 FJ5 C21 H14 SING N N 53 FJ5 C22 H15 SING N N 54 FJ5 C23 H16 SING N N 55 FJ5 C23 H17 SING N N 56 FJ5 N25 H19 SING N N 57 FJ5 C28 H20 SING N N 58 FJ5 C29 H21 SING N N 59 FJ5 C29 H22 SING N N 60 FJ5 C30 H23 SING N N 61 FJ5 C30 H24 SING N N 62 FJ5 C31 H25 SING N N 63 FJ5 C31 H26 SING N N 64 FJ5 C32 H27 SING N N 65 FJ5 C32 H28 SING N N 66 FJ5 C34 H29 SING N N 67 FJ5 C34 H30 SING N N 68 FJ5 C35 H31 SING N N 69 FJ5 C35 H32 SING N N 70 # 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 FJ5 SMILES ACDLabs 12.01 "O=C(Nc2onc(c1c(O)cc(O)c(c1)C(C)C)c2c3ccc(cc3)CN4CCOCC4)C5CC5" FJ5 InChI InChI 1.03 "InChI=1S/C27H31N3O5/c1-16(2)20-13-21(23(32)14-22(20)31)25-24(27(35-29-25)28-26(33)19-7-8-19)18-5-3-17(4-6-18)15-30-9-11-34-12-10-30/h3-6,13-14,16,19,31-32H,7-12,15H2,1-2H3,(H,28,33)" FJ5 InChIKey InChI 1.03 HCEPAGMKRSAQJJ-UHFFFAOYSA-N FJ5 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(c(O)cc1O)c2noc(NC(=O)C3CC3)c2c4ccc(CN5CCOCC5)cc4" FJ5 SMILES CACTVS 3.385 "CC(C)c1cc(c(O)cc1O)c2noc(NC(=O)C3CC3)c2c4ccc(CN5CCOCC5)cc4" FJ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)CN5CCOCC5" FJ5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)CN5CCOCC5" # 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 FJ5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide" FJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FJ5 "Create component" 2013-08-19 PDBJ FJ5 "Initial release" 2014-07-30 RCSB #