14JBY_FSK_A_601 2 RCSB PDB12061713083D 3Coordinates from PDB:4JBY:A:601 Model:1 without hydrogens 4 16 16 0 0 0 0 999 V2000 5 46.5190 25.1720 54.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 6 47.6180 25.5430 55.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 7 45.2220 26.7980 55.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 8 43.2350 24.4580 52.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 9 44.2420 25.6190 53.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 10 45.3260 25.9150 54.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 11 44.2650 24.6170 52.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 12 45.5210 23.8930 52.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 13 45.5150 22.8460 51.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 14 46.6050 24.1630 53.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 15 47.8690 23.3930 53.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 16 49.0040 23.8180 52.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 17 49.2370 25.2700 52.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 18 50.2320 22.9760 52.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 19 50.1260 25.7400 53.5000 F 0 0 0 0 0 0 0 0 0 0 0 0 20 49.8490 21.6340 52.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 21 9 8 1 0 0 0 0 22 4 7 2 0 0 0 0 23 13 12 1 0 0 0 0 24 13 15 1 0 0 0 0 25 14 16 1 0 0 0 0 26 14 12 1 0 0 0 0 27 8 7 1 0 0 0 0 28 8 10 2 0 0 0 0 29 12 11 2 0 0 0 0 30 7 5 1 0 0 0 0 31 11 10 1 0 0 0 0 32 10 1 1 0 0 0 0 33 5 6 1 0 0 0 0 34 1 6 1 0 0 0 0 35 1 2 1 0 0 0 0 36 6 3 2 0 0 0 0 37A 1 38N1 39A 2 40C6 41A 3 42O1 43A 4 44O2 45A 5 46N2 47A 6 48C1 49A 7 50C2 51A 8 52C3 53A 9 54C4 55A 10 56C5 57A 11 58C11 59A 12 60C12 61A 13 62C14 63A 14 64C13 65A 15 66F 67A 16 68O3 69M END 70> <InstanceId> 714JBY_FSK_A_601 72 73> <ChemCompId> 74FSK 75 76> <PdbId> 774JBY 78 79> <ChainId> 80A 81 82> <ResidueNumber> 83601 84 85> <InsertionCode> 86 87 88> <Model> 891 90 91> <AltIds> 92 93 94> <MissingHeavyAtoms> 950 96 97> <ObservedFormula> 98C10 N2 O3 F 99 100> <Name> 1016-[(1Z)-3-fluoro-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione 102 103> <SystematicName> 1046-[(Z)-2-(fluoranylmethyl)-3-oxidanyl-prop-1-enyl]-1,5-dimethyl-pyrimidine-2,4-dione 105 106> <Synonyms> 107 108 109> <Type> 110NON-POLYMER 111 112> <Formula> 113C10 H13 F N2 O3 114 115> <MolecularWeight> 116228.22 117 118> <ModifiedDate> 1192013-03-01 120 121> <Parent> 122 123 124> <OneLetterCode> 125 126 127> <SubcomponentList> 128 129 130> <AmbiguousFlag> 131N 132 133> <InChI> 134InChI=1S/C10H13FN2O3/c1-6-8(3-7(4-11)5-14)13(2)10(16)12-9(6)15/h3,14H,4-5H2,1-2H3,(H,12,15,16)/b7-3+ 135 136> <InChIKey> 137NEZZLCCSEJKABY-XVNBXDOJSA-N 138 139> <SMILES> 140CC1=C(N(C(=O)NC1=O)C)/C=C(/CO)\CF 141 142$$$$ 143