14GKT_0O1_A_403 2 RCSB PDB12061712433D 3Coordinates from PDB:4GKT:A:403 Model:1 without hydrogens 4 33 37 0 0 0 0 999 V2000 5 12.5790 14.7090 17.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 6 13.9280 14.7050 17.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 7 14.9590 14.9030 18.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 8 14.8110 16.3240 18.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 9 16.0430 16.9350 19.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 10 16.3430 16.9720 21.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 11 15.3560 16.5850 21.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 12 15.6270 16.6260 23.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 13 16.8340 17.0230 23.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 14 17.8810 17.4040 22.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 15 17.6100 17.3710 21.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 16 18.6270 17.7550 20.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 17 18.3340 17.7270 19.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 18 17.0920 17.3240 18.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 19 17.1590 17.4190 17.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 20 18.4260 17.8690 17.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 21 19.1440 18.0590 18.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 22 18.8620 18.0810 15.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 23 17.8990 18.2680 14.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 24 18.9590 17.7440 23.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 25 11.4750 14.6400 16.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 26 14.6640 16.2710 24.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 27 18.5500 19.0320 13.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 28 17.7200 18.8760 12.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 29 15.9820 19.6390 10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 30 16.7330 19.8000 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 31 16.2190 18.5530 10.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 32 17.9560 17.7910 11.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 33 17.2060 17.6290 10.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 34 10.0930 14.6900 17.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 35 11.4850 15.8810 15.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 36 9.1700 15.2870 16.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 37 10.0420 16.3000 15.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 38 27 29 2 0 0 0 0 39 27 25 1 0 0 0 0 40 29 28 1 0 0 0 0 41 25 26 2 0 0 0 0 42 28 24 2 0 0 0 0 43 26 24 1 0 0 0 0 44 24 23 1 0 0 0 0 45 23 19 1 0 0 0 0 46 19 18 1 0 0 0 0 47 33 31 1 0 0 0 0 48 33 32 1 0 0 0 0 49 18 16 1 0 0 0 0 50 31 21 1 0 0 0 0 51 32 30 1 0 0 0 0 52 21 30 1 0 0 0 0 53 21 1 1 0 0 0 0 54 16 15 1 0 0 0 0 55 16 17 2 0 0 0 0 56 2 1 1 0 0 0 0 57 2 3 1 0 0 0 0 58 15 14 1 0 0 0 0 59 17 13 1 0 0 0 0 60 3 4 1 0 0 0 0 61 14 13 2 0 0 0 0 62 14 5 1 0 0 0 0 63 4 5 1 0 0 0 0 64 13 12 1 0 0 0 0 65 5 6 2 0 0 0 0 66 12 11 2 0 0 0 0 67 6 11 1 0 0 0 0 68 6 7 1 0 0 0 0 69 11 10 1 0 0 0 0 70 7 8 2 0 0 0 0 71 10 20 2 0 0 0 0 72 10 9 1 0 0 0 0 73 8 9 1 0 0 0 0 74 8 22 1 0 0 0 0 75A 1 76C1 77A 2 78N1 79A 3 80C2 81A 4 82C3 83A 5 84C4 85A 6 86C5 87A 7 88N2 89A 8 90C6 91A 9 92N3 93A 10 94C7 95A 11 96C8 97A 12 98C9 99A 13 100C10 101A 14 102C11 103A 15 104N4 105A 16 106C12 107A 17 108N5 109A 18 110N6 111A 19 112C13 113A 20 114O1 115A 21 116C14 117A 22 118N7 119A 23 120C15 121A 24 122C16 123A 25 124C17 125A 26 126C18 127A 27 128C19 129A 28 130C20 131A 29 132C21 133A 30 134C22 135A 31 136C23 137A 32 138C24 139A 33 140C25 141M END 142> <InstanceId> 1434GKT_0O1_A_403 144 145> <ChemCompId> 1460O1 147 148> <PdbId> 1494GKT 150 151> <ChainId> 152A 153 154> <ResidueNumber> 155403 156 157> <InsertionCode> 158 159 160> <Model> 1611 162 163> <AltIds> 164 165 166> <MissingHeavyAtoms> 1670 168 169> <ObservedFormula> 170C25 N7 O 171 172> <Name> 1736-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 174 175> <SystematicName> 1766-azanyl-4-[2-(cyclopentylmethylamino)ethyl]-2-(2-phenylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one 177 178> <Synonyms> 179 180 181> <Type> 182NON-POLYMER 183 184> <Formula> 185C25 H31 N7 O 186 187> <MolecularWeight> 188445.56 189 190> <ModifiedDate> 1912013-08-30 192 193> <Parent> 194 195 196> <OneLetterCode> 197 198 199> <SubcomponentList> 200 201 202> <AmbiguousFlag> 203N 204 205> <InChI> 206InChI=1S/C25H31N7O/c26-24-30-21-18(11-12-27-15-17-8-4-5-9-17)22-20(14-19(21)23(33)32-24)29-25(31-22)28-13-10-16-6-2-1-3-7-16/h1-3,6-7,14,17,27H,4-5,8-13,15H2,(H2,28,29,31)(H3,26,30,32,33) 207 208> <InChIKey> 209RDFXKIVPJRMHKW-UHFFFAOYSA-N 210 211> <SMILES> 212c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCC5)N=C(NC4=O)N 213 214$$$$ 215