data_UMY # _chem_comp.id UMY _chem_comp.name "7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 F 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 431.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UMY _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 6X4B _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 UMY CAH C1 C 0 1 Y N N 457.387 5.497 121.651 2.842 1.625 -0.854 CAH UMY 1 UMY CAI C2 C 0 1 Y N N 458.076 5.125 122.840 3.585 0.452 -0.624 CAI UMY 2 UMY CAJ C3 C 0 1 Y N N 458.822 3.959 122.845 3.144 -0.470 0.359 CAJ UMY 3 UMY CAK C4 C 0 1 Y N N 458.886 3.165 121.676 1.973 -0.198 1.086 CAK UMY 4 UMY CAL C5 C 0 1 Y N N 458.204 3.537 120.509 1.270 0.959 0.835 CAL UMY 5 UMY CAM C6 C 0 1 Y N N 457.449 4.707 120.492 1.710 1.864 -0.135 CAM UMY 6 UMY CAY C7 C 0 1 Y N N 458.015 5.939 124.043 4.756 0.184 -1.355 CAY UMY 7 UMY CAZ C8 C 0 1 Y N N 458.695 5.544 125.159 5.459 -0.953 -1.119 CAZ UMY 8 UMY CBA C9 C 0 1 Y N N 459.468 4.332 125.161 5.033 -1.877 -0.147 CBA UMY 9 UMY CBB C10 C 0 1 Y N N 459.538 3.544 124.023 3.883 -1.641 0.590 CBB UMY 10 UMY CBC C11 C 0 1 N N N 460.214 3.917 126.415 5.792 -3.069 0.082 CBC UMY 11 UMY NBD N1 N 0 1 N N N 460.784 3.595 127.371 6.394 -4.015 0.264 NBD UMY 12 UMY C0P C12 C 0 1 N N N 455.166 0.555 120.514 -2.401 -1.955 -0.283 C0P UMY 13 UMY C00 C13 C 0 1 Y N N 457.018 3.748 115.997 -2.273 3.351 -0.180 C00 UMY 14 UMY C0D C14 C 0 1 N N N 454.765 2.121 117.403 -2.731 1.035 -1.500 C0D UMY 15 UMY C0E C15 C 0 1 N N N 454.000 1.344 118.509 -2.818 -0.368 -2.103 C0E UMY 16 UMY C0K C16 C 0 1 N N N 455.164 -0.906 118.546 -4.620 -1.526 -0.953 C0K UMY 17 UMY C0N C17 C 0 1 N N N 456.300 -1.606 120.582 -4.236 -3.046 0.780 C0N UMY 18 UMY C0O C18 C 0 1 N N N 455.897 -0.347 121.220 -2.844 -2.821 0.653 C0O UMY 19 UMY N0H N2 N 0 1 N N N 454.795 0.276 119.166 -3.299 -1.308 -1.087 N0H UMY 20 UMY N0M N3 N 0 1 N N N 455.892 -1.766 119.300 -5.089 -2.383 -0.028 N0M UMY 21 UMY O0A O1 O 0 1 N N N 458.277 2.715 119.321 0.138 1.223 1.538 O0A UMY 22 UMY O0B O2 O 0 1 N N N 456.052 2.427 117.931 -1.739 1.051 -0.471 O0B UMY 23 UMY O0Q O3 O 0 1 N N N 454.879 -1.208 117.387 -5.400 -0.939 -1.677 O0Q UMY 24 UMY O0S O4 O 0 1 N N N 456.959 -2.479 121.139 -4.660 -3.822 1.616 O0S UMY 25 UMY C01 C19 C 0 1 Y N N 458.146 4.453 115.513 -2.068 4.549 0.477 C01 UMY 26 UMY C02 C20 C 0 1 Y N N 459.312 4.581 116.296 -1.128 4.635 1.487 C02 UMY 27 UMY C03 C21 C 0 1 Y N N 459.359 3.995 117.579 -0.388 3.523 1.844 C03 UMY 28 UMY C04 C22 C 0 1 Y N N 458.234 3.283 118.075 -0.589 2.318 1.188 C04 UMY 29 UMY C05 C23 C 0 1 Y N N 457.053 3.149 117.298 -1.535 2.232 0.172 C05 UMY 30 UMY C31 C24 C 0 1 N N N 459.708 1.902 121.713 1.488 -1.167 2.134 C31 UMY 31 UMY F32 F1 F 0 1 N N N 456.663 6.619 121.627 3.254 2.515 -1.783 F32 UMY 32 UMY H1 H1 H 0 1 N N N 456.918 5.003 119.599 1.145 2.766 -0.316 H1 UMY 33 UMY H2 H2 H 0 1 N N N 457.436 6.850 124.054 5.096 0.883 -2.105 H2 UMY 34 UMY H3 H3 H 0 1 N N N 458.652 6.150 126.052 6.357 -1.152 -1.686 H3 UMY 35 UMY H4 H4 H 0 1 N N N 460.120 2.634 124.020 3.559 -2.352 1.335 H4 UMY 36 UMY H5 H5 H 0 1 N N N 454.866 1.485 120.975 -1.342 -1.771 -0.394 H5 UMY 37 UMY H6 H6 H 0 1 N N N 456.132 3.662 115.386 -3.011 3.285 -0.966 H6 UMY 38 UMY H7 H7 H 0 1 N N N 454.229 3.048 117.151 -2.459 1.749 -2.278 H7 UMY 39 UMY H8 H8 H 0 1 N N N 454.864 1.498 116.502 -3.697 1.309 -1.077 H8 UMY 40 UMY H9 H9 H 0 1 N N N 453.685 2.063 119.280 -3.509 -0.359 -2.946 H9 UMY 41 UMY H10 H10 H 0 1 N N N 453.112 0.882 118.054 -1.831 -0.678 -2.446 H10 UMY 42 UMY H11 H11 H 0 1 N N N 456.179 -0.139 122.242 -2.146 -3.336 1.297 H11 UMY 43 UMY H12 H12 H 0 1 N N N 456.160 -2.621 118.857 -6.044 -2.529 0.056 H12 UMY 44 UMY H13 H13 H 0 1 N N N 458.113 4.899 114.530 -2.644 5.420 0.202 H13 UMY 45 UMY H14 H14 H 0 1 N N N 460.164 5.125 115.916 -0.970 5.573 1.999 H14 UMY 46 UMY H15 H15 H 0 1 N N N 460.249 4.088 118.183 0.346 3.593 2.632 H15 UMY 47 UMY H16 H16 H 0 1 N N N 460.740 2.127 121.406 1.928 -0.909 3.098 H16 UMY 48 UMY H17 H17 H 0 1 N N N 459.710 1.496 122.735 0.402 -1.114 2.204 H17 UMY 49 UMY H18 H18 H 0 1 N N N 459.274 1.162 121.025 1.786 -2.179 1.859 H18 UMY 50 # # 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 UMY C01 C00 DOUB Y N 1 UMY C01 C02 SING Y N 2 UMY C00 C05 SING Y N 3 UMY C02 C03 DOUB Y N 4 UMY C05 O0B SING N N 5 UMY C05 C04 DOUB Y N 6 UMY O0Q C0K DOUB N N 7 UMY C0D O0B SING N N 8 UMY C0D C0E SING N N 9 UMY C03 C04 SING Y N 10 UMY C04 O0A SING N N 11 UMY C0E N0H SING N N 12 UMY C0K N0H SING N N 13 UMY C0K N0M SING N N 14 UMY N0H C0P SING N N 15 UMY N0M C0N SING N N 16 UMY O0A CAL SING N N 17 UMY CAM CAL DOUB Y N 18 UMY CAM CAH SING Y N 19 UMY CAL CAK SING Y N 20 UMY C0P C0O DOUB N N 21 UMY C0N O0S DOUB N N 22 UMY C0N C0O SING N N 23 UMY F32 CAH SING N N 24 UMY CAH CAI DOUB Y N 25 UMY CAK C31 SING N N 26 UMY CAK CAJ DOUB Y N 27 UMY CAI CAJ SING Y N 28 UMY CAI CAY SING Y N 29 UMY CAJ CBB SING Y N 30 UMY CBB CBA DOUB Y N 31 UMY CAY CAZ DOUB Y N 32 UMY CAZ CBA SING Y N 33 UMY CBA CBC SING N N 34 UMY CBC NBD TRIP N N 35 UMY CAM H1 SING N N 36 UMY CAY H2 SING N N 37 UMY CAZ H3 SING N N 38 UMY CBB H4 SING N N 39 UMY C0P H5 SING N N 40 UMY C00 H6 SING N N 41 UMY C0D H7 SING N N 42 UMY C0D H8 SING N N 43 UMY C0E H9 SING N N 44 UMY C0E H10 SING N N 45 UMY C0O H11 SING N N 46 UMY N0M H12 SING N N 47 UMY C01 H13 SING N N 48 UMY C02 H14 SING N N 49 UMY C03 H15 SING N N 50 UMY C31 H16 SING N N 51 UMY C31 H17 SING N N 52 UMY C31 H18 SING N N 53 # # 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 UMY SMILES ACDLabs 12.01 "c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)F" UMY InChI InChI 1.03 "InChI=1S/C24H18FN3O4/c1-15-18-12-16(14-26)6-7-17(18)19(25)13-22(15)32-21-5-3-2-4-20(21)31-11-10-28-9-8-23(29)27-24(28)30/h2-9,12-13H,10-11H2,1H3,(H,27,29,30)" UMY InChIKey InChI 1.03 OIPOKGOOHCBAPR-UHFFFAOYSA-N UMY SMILES_CANONICAL CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N" UMY SMILES CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N" UMY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)F)C#N" UMY SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)F)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 UMY "SYSTEMATIC NAME" ACDLabs 12.01 "7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile" UMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-5-fluoranyl-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 UMY "Create component" 2020-05-25 RCSB UMY "Initial release" 2020-07-22 RCSB ##