data_UO4 # _chem_comp.id UO4 _chem_comp.name "5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H25 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-25 _chem_comp.pdbx_modified_date 2020-07-17 _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 467.516 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UO4 _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 6X4D _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 UO4 C00 C1 C 0 1 Y N N 523.537 -32.253 141.342 -2.418 3.374 0.428 C00 UO4 1 UO4 C01 C2 C 0 1 Y N N 524.597 -31.729 142.117 -2.273 4.403 1.340 C01 UO4 2 UO4 C02 C3 C 0 1 Y N N 524.595 -31.902 143.520 -1.522 4.215 2.485 C02 UO4 3 UO4 C03 C4 C 0 1 Y N N 523.539 -32.597 144.153 -0.913 2.997 2.724 C03 UO4 4 UO4 C04 C5 C 0 1 Y N N 522.474 -33.122 143.376 -1.055 1.961 1.814 C04 UO4 5 UO4 C05 C6 C 0 1 Y N N 522.465 -32.956 141.968 -1.811 2.151 0.661 C05 UO4 6 UO4 O0A O1 O 0 1 N N N 521.431 -33.800 143.965 -0.457 0.762 2.047 O0A UO4 7 UO4 O0B O2 O 0 1 N N N 521.392 -33.502 141.297 -1.953 1.138 -0.235 O0B UO4 8 UO4 C0C C7 C 0 1 Y N N 520.313 -33.241 144.558 0.724 0.507 1.427 C0C UO4 9 UO4 C0D C8 C 0 1 N N N 521.331 -33.389 139.881 -2.743 1.405 -1.396 C0D UO4 10 UO4 C0E C9 C 0 1 N N N 520.081 -34.118 139.364 -2.787 0.157 -2.280 C0E UO4 11 UO4 N0H N1 N 0 1 N N N 519.899 -35.438 140.043 -3.489 -0.918 -1.573 N0H UO4 12 UO4 C0K C10 C 0 1 N N N 520.698 -36.540 139.667 -2.795 -1.764 -0.790 C0K UO4 13 UO4 N0M N2 N 0 1 N N N 520.466 -37.728 140.349 -3.414 -2.760 -0.129 N0M UO4 14 UO4 C0N C11 C 0 1 N N N 519.517 -37.897 141.361 -4.747 -2.925 -0.243 C0N UO4 15 UO4 C0O C12 C 0 1 N N N 518.733 -36.704 141.691 -5.489 -2.043 -1.064 C0O UO4 16 UO4 C0P C13 C 0 1 N N N 518.938 -35.532 141.041 -4.844 -1.048 -1.711 C0P UO4 17 UO4 O0Q O3 O 0 1 N N N 521.556 -36.481 138.788 -1.592 -1.627 -0.678 O0Q UO4 18 UO4 O0S O4 O 0 1 N N N 519.392 -38.990 141.902 -5.308 -3.827 0.354 O0S UO4 19 UO4 C0V C14 C 0 1 Y N N 519.652 -33.988 145.562 1.293 -0.730 1.540 C0V UO4 20 UO4 C0W C15 C 0 1 Y N N 518.492 -33.498 146.234 2.515 -0.995 0.899 C0W UO4 21 UO4 C0X C16 C 0 1 Y N N 517.975 -32.210 145.879 3.141 0.029 0.142 C0X UO4 22 UO4 C0Y C17 C 0 1 Y N N 518.652 -31.447 144.864 2.527 1.289 0.047 C0Y UO4 23 UO4 C0Z C18 C 0 1 Y N N 519.795 -31.978 144.220 1.341 1.513 0.675 C0Z UO4 24 UO4 C10 C19 C 0 1 N N N 520.265 -35.343 145.881 0.613 -1.805 2.349 C10 UO4 25 UO4 C11 C20 C 0 1 Y N N 517.812 -34.247 147.253 3.125 -2.255 0.996 C11 UO4 26 UO4 C12 C21 C 0 1 Y N N 516.809 -31.789 146.593 4.364 -0.231 -0.502 C12 UO4 27 UO4 C13 C22 C 0 1 N N N 518.233 -30.065 144.344 3.177 2.388 -0.752 C13 UO4 28 UO4 C15 C23 C 0 1 Y N N 516.670 -33.801 147.936 4.330 -2.479 0.350 C15 UO4 29 UO4 C16 C24 C 0 1 Y N N 516.174 -32.547 147.588 4.941 -1.455 -0.398 C16 UO4 30 UO4 C18 C25 C 0 1 N N N 516.022 -34.605 148.966 4.959 -3.762 0.444 C18 UO4 31 UO4 N1B N3 N 0 1 N N N 515.508 -35.244 149.784 5.458 -4.780 0.519 N1B UO4 32 UO4 C1C C26 C 0 1 N N N 518.132 -28.899 145.323 2.783 2.250 -2.224 C1C UO4 33 UO4 C1G C27 C 0 1 N N N 519.096 -28.738 146.478 3.249 3.345 -3.186 C1G UO4 34 UO4 C1H C28 C 0 1 N N N 519.225 -27.840 145.265 3.899 1.960 -3.230 C1H UO4 35 UO4 H1 H1 H 0 1 N N N 523.539 -32.120 140.270 -3.009 3.522 -0.464 H1 UO4 36 UO4 H2 H2 H 0 1 N N N 525.406 -31.198 141.638 -2.746 5.356 1.157 H2 UO4 37 UO4 H3 H3 H 0 1 N N N 525.405 -31.501 144.112 -1.411 5.021 3.195 H3 UO4 38 UO4 H4 H4 H 0 1 N N N 523.543 -32.728 145.225 -0.326 2.852 3.619 H4 UO4 39 UO4 H5 H5 H 0 1 N N N 522.230 -33.842 139.438 -3.755 1.672 -1.093 H5 UO4 40 UO4 H6 H6 H 0 1 N N N 521.279 -32.327 139.600 -2.301 2.230 -1.954 H6 UO4 41 UO4 H7 H7 H 0 1 N N N 519.197 -33.492 139.555 -3.314 0.386 -3.207 H7 UO4 42 UO4 H8 H8 H 0 1 N N N 520.185 -34.284 138.282 -1.771 -0.162 -2.510 H8 UO4 43 UO4 H9 H9 H 0 1 N N N 521.020 -38.522 140.097 -2.899 -3.360 0.432 H9 UO4 44 UO4 H10 H10 H 0 1 N N N 517.980 -36.759 142.464 -6.558 -2.160 -1.168 H10 UO4 45 UO4 H11 H11 H 0 1 N N N 518.349 -34.665 141.301 -5.394 -0.363 -2.339 H11 UO4 46 UO4 H12 H12 H 0 1 N N N 520.282 -31.399 143.449 0.871 2.482 0.596 H12 UO4 47 UO4 H13 H13 H 0 1 N N N 521.014 -35.229 146.679 -0.058 -2.374 1.706 H13 UO4 48 UO4 H14 H14 H 0 1 N N N 519.476 -36.033 146.215 1.365 -2.472 2.771 H14 UO4 49 UO4 H15 H15 H 0 1 N N N 520.749 -35.748 144.980 0.041 -1.346 3.156 H15 UO4 50 UO4 H16 H16 H 0 1 N N N 518.206 -35.219 147.511 2.660 -3.043 1.569 H16 UO4 51 UO4 H17 H17 H 0 1 N N N 516.390 -30.824 146.350 4.845 0.545 -1.080 H17 UO4 52 UO4 H18 H18 H 0 1 N N N 518.964 -29.776 143.575 2.845 3.356 -0.377 H18 UO4 53 UO4 H19 H19 H 0 1 N N N 517.242 -30.183 143.882 4.260 2.314 -0.658 H19 UO4 54 UO4 H20 H20 H 0 1 N N N 515.298 -32.157 148.085 5.880 -1.646 -0.896 H20 UO4 55 UO4 H21 H21 H 0 1 N N N 517.115 -28.518 145.497 1.808 1.799 -2.409 H21 UO4 56 UO4 H22 H22 H 0 1 N N N 519.854 -29.511 146.672 2.581 3.613 -4.005 H22 UO4 57 UO4 H23 H23 H 0 1 N N N 518.743 -28.323 147.434 3.836 4.164 -2.771 H23 UO4 58 UO4 H24 H24 H 0 1 N N N 520.074 -27.962 144.577 4.914 1.868 -2.843 H24 UO4 59 UO4 H25 H25 H 0 1 N N N 518.963 -26.774 145.339 3.658 1.318 -4.077 H25 UO4 60 # # 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 UO4 O0Q C0K DOUB N N 1 UO4 C0E C0D SING N N 2 UO4 C0E N0H SING N N 3 UO4 C0K N0H SING N N 4 UO4 C0K N0M SING N N 5 UO4 C0D O0B SING N N 6 UO4 N0H C0P SING N N 7 UO4 N0M C0N SING N N 8 UO4 C0P C0O DOUB N N 9 UO4 O0B C05 SING N N 10 UO4 C00 C05 DOUB Y N 11 UO4 C00 C01 SING Y N 12 UO4 C0N C0O SING N N 13 UO4 C0N O0S DOUB N N 14 UO4 C05 C04 SING Y N 15 UO4 C01 C02 DOUB Y N 16 UO4 C04 O0A SING N N 17 UO4 C04 C03 DOUB Y N 18 UO4 C02 C03 SING Y N 19 UO4 O0A C0C SING N N 20 UO4 C0Z C0C DOUB Y N 21 UO4 C0Z C0Y SING Y N 22 UO4 C13 C0Y SING N N 23 UO4 C13 C1C SING N N 24 UO4 C0C C0V SING Y N 25 UO4 C0Y C0X DOUB Y N 26 UO4 C1H C1C SING N N 27 UO4 C1H C1G SING N N 28 UO4 C1C C1G SING N N 29 UO4 C0V C10 SING N N 30 UO4 C0V C0W DOUB Y N 31 UO4 C0X C0W SING Y N 32 UO4 C0X C12 SING Y N 33 UO4 C0W C11 SING Y N 34 UO4 C12 C16 DOUB Y N 35 UO4 C11 C15 DOUB Y N 36 UO4 C16 C15 SING Y N 37 UO4 C15 C18 SING N N 38 UO4 C18 N1B TRIP N N 39 UO4 C00 H1 SING N N 40 UO4 C01 H2 SING N N 41 UO4 C02 H3 SING N N 42 UO4 C03 H4 SING N N 43 UO4 C0D H5 SING N N 44 UO4 C0D H6 SING N N 45 UO4 C0E H7 SING N N 46 UO4 C0E H8 SING N N 47 UO4 N0M H9 SING N N 48 UO4 C0O H10 SING N N 49 UO4 C0P H11 SING N N 50 UO4 C0Z H12 SING N N 51 UO4 C10 H13 SING N N 52 UO4 C10 H14 SING N N 53 UO4 C10 H15 SING N N 54 UO4 C11 H16 SING N N 55 UO4 C12 H17 SING N N 56 UO4 C13 H18 SING N N 57 UO4 C13 H19 SING N N 58 UO4 C16 H20 SING N N 59 UO4 C1C H21 SING N N 60 UO4 C1G H22 SING N N 61 UO4 C1G H23 SING N N 62 UO4 C1H H24 SING N N 63 UO4 C1H H25 SING N N 64 # # 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 UO4 SMILES ACDLabs 12.01 "c1c(c(ccc1)Oc3c(C)c2cc(C#N)ccc2c(c3)CC4CC4)OCCN5C=CC(NC5=O)=O" UO4 InChI InChI 1.03 "InChI=1S/C28H25N3O4/c1-18-23-15-20(17-29)8-9-22(23)21(14-19-6-7-19)16-26(18)35-25-5-3-2-4-24(25)34-13-12-31-11-10-27(32)30-28(31)33/h2-5,8-11,15-16,19H,6-7,12-14H2,1H3,(H,30,32,33)" UO4 InChIKey InChI 1.03 VAFJQCGXOLTBQY-UHFFFAOYSA-N UO4 SMILES_CANONICAL CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N" UO4 SMILES CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N" UO4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N" UO4 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N" # # 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 UO4 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile" UO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-5-(cyclopropylmethyl)-8-methyl-naphthalene-2-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UO4 "Create component" 2020-05-25 RCSB UO4 "Initial release" 2020-07-22 RCSB ##