14XZI_F49_A_402 2 RCSB PDB12061716183D 3Coordinates from PDB:4XZI:A:402 Model:1 without hydrogens 4 25 26 0 0 0 0 999 V2000 5 7.3920 6.1560 37.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 6 6.9290 6.1180 36.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 7 7.7690 6.2310 35.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 8 9.2040 6.4260 35.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 9 9.3990 7.9160 35.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 10 8.4010 8.6240 36.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 11 10.5430 8.4110 35.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 12 7.2960 6.2000 34.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 13 5.9280 6.0370 33.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 14 5.0770 5.9180 35.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 15 3.8430 5.7780 34.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 16 5.6020 5.9600 36.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 17 4.7770 5.8550 37.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 18 3.8920 4.6320 37.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 19 2.5250 4.8040 37.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 20 1.9420 6.0580 37.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 21 1.3170 6.6540 36.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 22 1.7420 3.6710 37.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -0.0940 3.8620 37.9290 Br 0 0 0 0 0 0 0 0 0 0 0 0 24 2.2430 2.4010 37.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 25 1.1130 0.8980 37.7670 Br 0 0 0 0 0 0 0 0 0 0 0 0 26 3.5860 2.2420 37.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 27 4.3850 0.5470 37.4340 Br 0 0 0 0 0 0 0 0 0 0 0 0 28 4.4060 3.3380 37.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 29 6.2360 2.9150 37.2540 Br 0 0 0 0 0 0 0 0 0 0 0 0 30 9 8 2 0 0 0 0 31 9 10 1 0 0 0 0 32 8 3 1 0 0 0 0 33 11 10 2 0 0 0 0 34 10 12 1 0 0 0 0 35 3 4 1 0 0 0 0 36 3 2 1 0 0 0 0 37 4 5 1 0 0 0 0 38 7 5 2 0 0 0 0 39 5 6 1 0 0 0 0 40 12 2 1 0 0 0 0 41 12 13 1 0 0 0 0 42 2 1 2 0 0 0 0 43 17 16 1 0 0 0 0 44 25 24 1 0 0 0 0 45 23 22 1 0 0 0 0 46 24 22 2 0 0 0 0 47 24 14 1 0 0 0 0 48 13 14 1 0 0 0 0 49 22 20 1 0 0 0 0 50 14 15 2 0 0 0 0 51 20 18 2 0 0 0 0 52 20 21 1 0 0 0 0 53 15 18 1 0 0 0 0 54 15 16 1 0 0 0 0 55 18 19 1 0 0 0 0 56A 1 57O23 58A 2 59C10 60A 3 61N12 62A 4 63C19 64A 5 65C20 66A 6 67O22 68A 7 69O21 70A 8 71C13 72A 9 73C11 74A 10 75C9 76A 11 77O18 78A 12 79N8 80A 13 81C7 82A 14 83C1 84A 15 85C3 86A 16 87O24 88A 17 89C25 90A 18 91C5 92A 19 93BR7 94A 20 95C6 96A 21 97BR6 98A 22 99C4 100A 23 101BR5 102A 24 103C2 104A 25 105BR4 106M END 107> <InstanceId> 1084XZI_F49_A_402 109 110> <ChemCompId> 111F49 112 113> <PdbId> 1144XZI 115 116> <ChainId> 117A 118 119> <ResidueNumber> 120402 121 122> <InsertionCode> 123 124 125> <Model> 1261 127 128> <AltIds> 129 130 131> <MissingHeavyAtoms> 1320 133 134> <ObservedFormula> 135C14 N2 O5 Br4 136 137> <Name> 138[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid 139 140> <SystematicName> 1412-[2,4-bis(oxidanylidene)-3-[[2,3,4,5-tetrakis(bromanyl)-6-methoxy-phenyl]methyl]pyrimidin-1-yl]ethanoic acid 142 143> <Synonyms> 144 145 146> <Type> 147NON-POLYMER 148 149> <Formula> 150C14 H10 Br4 N2 O5 151 152> <MolecularWeight> 153605.856 154 155> <ModifiedDate> 1562015-11-13 157 158> <Parent> 159 160 161> <OneLetterCode> 162 163 164> <SubcomponentList> 165 166 167> <AmbiguousFlag> 168N 169 170> <InChI> 171InChI=1S/C14H10Br4N2O5/c1-25-13-6(9(15)10(16)11(17)12(13)18)4-20-7(21)2-3-19(14(20)24)5-8(22)23/h2-3H,4-5H2,1H3,(H,22,23) 172 173> <InChIKey> 174PNUIJCFYKFVAMT-UHFFFAOYSA-N 175 176> <SMILES> 177COc1c(c(c(c(c1Br)Br)Br)Br)CN2C(=O)C=CN(C2=O)CC(=O)O 178 179$$$$ 180