15IH6_AUG_A_305 2 RCSB PDB12061718103D 3Coordinates from PDB:5IH6:A:305 Model:1 without hydrogens 4 20 22 0 0 0 0 999 V2000 5 -44.5580 19.0190 3.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 6 -45.2920 20.1280 3.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -44.9450 21.3390 2.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 8 -43.7810 21.4710 2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -42.9920 20.3780 1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -43.3950 19.1020 2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -43.4380 22.7320 1.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 12 -42.2690 22.8410 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -41.4530 21.7040 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -41.8640 20.4810 1.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 15 -40.2700 21.8650 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -39.3690 22.9120 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -38.3630 23.0290 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -38.3240 22.1080 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -39.3300 21.0770 -2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -40.2860 20.9890 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -42.5020 18.0450 1.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 22 -46.5190 20.0970 4.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 23 -41.8290 24.1510 0.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 24 -39.5140 19.6830 -3.5100 Br 0 0 0 0 0 0 0 0 0 0 0 0 25 20 15 1 0 0 0 0 26 15 14 2 0 0 0 0 27 15 16 1 0 0 0 0 28 14 13 1 0 0 0 0 29 16 11 2 0 0 0 0 30 13 12 2 0 0 0 0 31 11 12 1 0 0 0 0 32 11 9 1 0 0 0 0 33 19 8 1 0 0 0 0 34 9 8 2 0 0 0 0 35 9 10 1 0 0 0 0 36 8 7 1 0 0 0 0 37 10 5 2 0 0 0 0 38 7 4 2 0 0 0 0 39 5 4 1 0 0 0 0 40 5 6 1 0 0 0 0 41 17 6 1 0 0 0 0 42 4 3 1 0 0 0 0 43 6 1 2 0 0 0 0 44 3 2 2 0 0 0 0 45 1 2 1 0 0 0 0 46 2 18 1 0 0 0 0 47A 1 48N01 49A 2 50C02 51A 3 52N03 53A 4 54C04 55A 5 56C05 57A 6 58C06 59A 7 60N07 61A 8 62C08 63A 9 64C09 65A 10 66N10 67A 11 68C11 69A 12 70C12 71A 13 72C13 73A 14 74C14 75A 15 76C15 77A 16 78C16 79A 17 80N17 81A 18 82N18 83A 19 84N19 85A 20 86BR 87M END 88> <InstanceId> 895IH6_AUG_A_305 90 91> <ChemCompId> 92AUG 93 94> <PdbId> 955IH6 96 97> <ChainId> 98A 99 100> <ResidueNumber> 101305 102 103> <InsertionCode> 104 105 106> <Model> 1071 108 109> <AltIds> 110 111 112> <MissingHeavyAtoms> 1130 114 115> <ObservedFormula> 116C12 N7 Br 117 118> <Name> 1196-(3-bromophenyl)pteridine-2,4,7-triamine 120 121> <SystematicName> 1226-(3-bromophenyl)pteridine-2,4,7-triamine 123 124> <Synonyms> 125 126 127> <Type> 128NON-POLYMER 129 130> <Formula> 131C12 H10 Br N7 132 133> <MolecularWeight> 134332.159 135 136> <ModifiedDate> 1372016-04-08 138 139> <Parent> 140 141 142> <OneLetterCode> 143 144 145> <SubcomponentList> 146 147 148> <AmbiguousFlag> 149N 150 151> <InChI> 152InChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20) 153 154> <InChIKey> 155UWFFWZGQGRBIBG-UHFFFAOYSA-N 156 157> <SMILES> 158c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N 159 160$$$$ 161