14GIY_0WY_A_402 2 RCSB PDB12061712433D 3Coordinates from PDB:4GIY:A:402 Model:1 without hydrogens 4 34 38 0 0 0 0 999 V2000 5 -11.6500 14.9290 -18.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -13.0020 15.0070 -17.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 7 -14.0410 15.2590 -18.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -13.8760 16.6170 -19.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -15.1650 17.1830 -20.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -15.5510 17.2060 -21.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -14.6250 16.7720 -22.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 12 -14.9450 16.7900 -23.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -16.1660 17.2120 -24.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 14 -17.1580 17.6380 -23.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -16.8270 17.6390 -21.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -17.8080 18.0720 -20.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -17.4340 18.0410 -19.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -16.1700 17.6250 -19.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -16.1520 17.7530 -17.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 20 -17.3800 18.2340 -17.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -18.1640 18.4110 -18.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 22 -17.7110 18.4710 -16.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 23 -16.7990 18.6600 -15.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -18.2410 18.0000 -23.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 25 -10.5840 14.7320 -17.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -9.2100 14.5100 -17.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 27 -8.1180 14.3630 -16.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 28 -8.0540 15.6190 -16.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 29 -9.4040 15.8320 -15.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 30 -10.5390 15.9260 -16.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 31 -14.0610 16.3970 -24.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 32 -17.5250 19.3960 -13.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 33 -16.8070 19.2860 -12.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 34 -16.4780 18.2090 -10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 35 -17.2050 18.3560 -11.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 36 -15.3410 18.9800 -10.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 37 -15.6660 20.0620 -12.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 38 -14.9390 19.9080 -11.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 39 27 8 1 0 0 0 0 40 9 8 1 0 0 0 0 41 9 10 1 0 0 0 0 42 20 10 2 0 0 0 0 43 8 7 2 0 0 0 0 44 10 11 1 0 0 0 0 45 7 6 1 0 0 0 0 46 11 6 2 0 0 0 0 47 11 12 1 0 0 0 0 48 6 5 1 0 0 0 0 49 12 13 2 0 0 0 0 50 5 4 1 0 0 0 0 51 5 14 2 0 0 0 0 52 13 14 1 0 0 0 0 53 13 17 1 0 0 0 0 54 4 3 1 0 0 0 0 55 14 15 1 0 0 0 0 56 3 2 1 0 0 0 0 57 17 16 2 0 0 0 0 58 1 2 1 0 0 0 0 59 1 21 1 0 0 0 0 60 22 21 1 0 0 0 0 61 22 23 1 0 0 0 0 62 15 16 1 0 0 0 0 63 16 18 1 0 0 0 0 64 21 26 1 0 0 0 0 65 23 24 1 0 0 0 0 66 26 25 1 0 0 0 0 67 18 19 1 0 0 0 0 68 24 25 1 0 0 0 0 69 19 28 1 0 0 0 0 70 28 29 1 0 0 0 0 71 29 33 2 0 0 0 0 72 29 31 1 0 0 0 0 73 33 34 1 0 0 0 0 74 31 30 2 0 0 0 0 75 34 32 2 0 0 0 0 76 30 32 1 0 0 0 0 77A 1 78C1 79A 2 80N1 81A 3 82C2 83A 4 84C3 85A 5 86C4 87A 6 88C5 89A 7 90N2 91A 8 92C6 93A 9 94N3 95A 10 96C7 97A 11 98C8 99A 12 100C9 101A 13 102C10 103A 14 104C11 105A 15 106N4 107A 16 108C12 109A 17 110N5 111A 18 112N6 113A 19 114C13 115A 20 116O1 117A 21 118C14 119A 22 120C15 121A 23 122C16 123A 24 124C17 125A 25 126C18 127A 26 128C19 129A 27 130N7 131A 28 132C20 133A 29 134C21 135A 30 136C22 137A 31 138C23 139A 32 140C24 141A 33 142C25 143A 34 144C26 145M END 146> <InstanceId> 1474GIY_0WY_A_402 148 149> <ChemCompId> 1500WY 151 152> <PdbId> 1534GIY 154 155> <ChainId> 156A 157 158> <ResidueNumber> 159402 160 161> <InsertionCode> 162 163 164> <Model> 1651 166 167> <AltIds> 168 169 170> <MissingHeavyAtoms> 1710 172 173> <ObservedFormula> 174C26 N7 O 175 176> <Name> 1776-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 178 179> <SystematicName> 1806-azanyl-4-[2-(cyclohexylmethylamino)ethyl]-2-(2-phenylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one 181 182> <Synonyms> 183 184 185> <Type> 186NON-POLYMER 187 188> <Formula> 189C26 H33 N7 O 190 191> <MolecularWeight> 192459.587 193 194> <ModifiedDate> 1952013-08-30 196 197> <Parent> 198 199 200> <OneLetterCode> 201 202 203> <SubcomponentList> 204 205 206> <AmbiguousFlag> 207N 208 209> <InChI> 210InChI=1S/C26H33N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1,3-4,7-8,15,18,28H,2,5-6,9-14,16H2,(H2,29,30,32)(H3,27,31,33,34) 211 212> <InChIKey> 213MTBBEHDSALYQRB-UHFFFAOYSA-N 214 215> <SMILES> 216c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=C(NC4=O)N 217 218$$$$ 219