13TTJ_JBI_A_465 2 RCSB PDB12061710563D 3Coordinates from PDB:3TTJ:A:465 Model:1 without hydrogens 4 31 35 0 0 0 0 999 V2000 5 21.1560 8.4700 31.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 6 19.8610 10.9390 35.3800 F 0 0 0 0 0 0 0 0 0 0 0 0 7 20.1700 5.9710 32.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 8 27.1140 5.0640 29.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 9 19.9580 8.2670 32.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 10 21.8260 7.4190 31.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 11 19.4760 6.9720 32.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 12 21.3810 9.7820 31.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 13 21.3360 6.1740 31.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 14 19.4990 9.4550 32.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 15 20.3730 10.3770 32.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 16 21.9740 5.1110 31.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 17 22.5480 10.4690 31.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 18 20.2660 11.6930 32.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 19 23.2270 5.1230 30.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 20 19.2860 12.2470 33.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 21 23.8390 9.7120 31.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 22 24.7150 9.9780 30.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 23 23.7390 9.8110 29.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 24 22.4370 10.4430 29.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 25 19.0830 11.8800 34.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 26 18.0750 12.4730 35.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 27 17.2580 13.4490 34.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 28 17.4610 13.8280 33.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 29 18.4740 13.2290 32.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 30 23.6250 6.0390 29.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 31 24.9270 6.0210 29.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32 25.8370 5.0770 29.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 33 25.4380 4.1560 30.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 34 24.1360 4.1790 30.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 35 27.9360 4.0870 29.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 36 6 1 2 0 0 0 0 37 1 8 1 0 0 0 0 38 1 5 1 0 0 0 0 39 21 2 1 0 0 0 0 40 9 3 2 0 0 0 0 41 3 7 1 0 0 0 0 42 4 28 1 0 0 0 0 43 4 31 1 0 0 0 0 44 5 7 2 0 0 0 0 45 5 10 1 0 0 0 0 46 6 9 1 0 0 0 0 47 13 8 1 0 0 0 0 48 8 11 1 0 0 0 0 49 12 9 1 0 0 0 0 50 11 10 2 0 0 0 0 51 11 14 1 0 0 0 0 52 15 12 1 0 0 0 0 53 20 13 1 0 0 0 0 54 13 17 1 0 0 0 0 55 14 16 1 0 0 0 0 56 26 15 2 0 0 0 0 57 15 30 1 0 0 0 0 58 25 16 2 0 0 0 0 59 16 21 1 0 0 0 0 60 18 17 1 0 0 0 0 61 19 18 1 0 0 0 0 62 19 20 1 0 0 0 0 63 21 22 2 0 0 0 0 64 23 22 1 0 0 0 0 65 24 23 2 0 0 0 0 66 25 24 1 0 0 0 0 67 27 26 1 0 0 0 0 68 27 28 2 0 0 0 0 69 28 29 1 0 0 0 0 70 29 30 2 0 0 0 0 71A 1 72C1 73A 2 74F1 75A 3 76N1 77A 4 78O1 79A 5 80C2 81A 6 82N2 83A 7 84C3 85A 8 86N3 87A 9 88C4 89A 10 90N4 91A 11 92C5 93A 12 94N5 95A 13 96C6 97A 14 98N6 99A 15 100C7 101A 16 102C8 103A 17 104C9 105A 18 106C10 107A 19 108C11 109A 20 110C12 111A 21 112C13 113A 22 114C14 115A 23 116C15 117A 24 118C16 119A 25 120C17 121A 26 122C18 123A 27 124C19 125A 28 126C20 127A 29 128C21 129A 30 130C22 131A 31 132C23 133M END 134> <InstanceId> 1353TTJ_JBI_A_465 136 137> <ChemCompId> 138JBI 139 140> <PdbId> 1413TTJ 142 143> <ChainId> 144A 145 146> <ResidueNumber> 147465 148 149> <InsertionCode> 150 151 152> <Model> 1531 154 155> <AltIds> 156 157 158> <MissingHeavyAtoms> 1590 160 161> <ObservedFormula> 162C23 N6 O F 163 164> <Name> 1659-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine 166 167> <SystematicName> 1689-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)purine-2,8-diamine 169 170> <Synonyms> 171 172 173> <Type> 174NON-POLYMER 175 176> <Formula> 177C23 H23 F N6 O 178 179> <MolecularWeight> 180418.467 181 182> <ModifiedDate> 1832012-01-20 184 185> <Parent> 186 187 188> <OneLetterCode> 189 190 191> <SubcomponentList> 192 193 194> <AmbiguousFlag> 195N 196 197> <InChI> 198InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29) 199 200> <InChIKey> 201IMFVPVKPQOQCBY-UHFFFAOYSA-N 202 203> <SMILES> 204COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4F)C5CCCC5 205 206$$$$ 207