14FR6_0V3_A_402 2 RCSB PDB12061712353D 3Coordinates from PDB:4FR6:A:402 Model:1 without hydrogens 4 29 32 0 0 0 0 999 V2000 5 15.1370 16.7760 22.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 6 16.1080 17.1190 21.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 7 17.3660 17.5630 22.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 8 18.3720 18.0210 21.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 9 17.9940 17.9880 19.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 10 18.6570 18.3240 18.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 11 17.8810 18.1540 17.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 12 18.2740 18.6440 16.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 13 17.4320 18.6200 15.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 14 16.6740 17.7760 18.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 15 16.7760 17.5500 19.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 16 15.7670 17.1010 20.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 17 14.4350 16.6540 19.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 18 14.5140 15.2410 19.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 19 13.4550 15.0270 18.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 20 12.0580 15.0270 18.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 21 11.0420 14.9350 17.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 22 11.1270 16.2150 16.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 23 10.0790 16.2340 15.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 24 8.6540 15.9780 15.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 25 7.7290 15.7940 14.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 26 6.9720 15.6430 13.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 27 8.6160 14.7020 16.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 28 9.5990 14.8070 17.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 29 17.6000 17.5730 23.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30 18.7440 18.0680 23.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 31 16.6100 17.2920 24.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 32 15.4190 16.8310 23.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 33 14.4880 16.5500 24.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 34 22 21 3 0 0 0 0 35 21 20 1 0 0 0 0 36 9 8 1 0 0 0 0 37 19 20 1 0 0 0 0 38 19 18 1 0 0 0 0 39 20 23 1 0 0 0 0 40 8 7 1 0 0 0 0 41 18 17 1 0 0 0 0 42 23 24 1 0 0 0 0 43 17 24 1 0 0 0 0 44 17 16 1 0 0 0 0 45 7 10 2 0 0 0 0 46 7 6 1 0 0 0 0 47 15 16 1 0 0 0 0 48 15 14 1 0 0 0 0 49 10 11 1 0 0 0 0 50 6 5 1 0 0 0 0 51 14 13 1 0 0 0 0 52 11 5 2 0 0 0 0 53 11 12 1 0 0 0 0 54 13 12 1 0 0 0 0 55 5 4 1 0 0 0 0 56 12 2 2 0 0 0 0 57 4 3 2 0 0 0 0 58 2 3 1 0 0 0 0 59 2 1 1 0 0 0 0 60 3 25 1 0 0 0 0 61 1 28 2 0 0 0 0 62 25 26 2 0 0 0 0 63 25 27 1 0 0 0 0 64 28 27 1 0 0 0 0 65 28 29 1 0 0 0 0 66A 1 67N2 68A 2 69C1 70A 3 71C2 72A 4 73C3 74A 5 75C4 76A 6 77N3 78A 7 79C5 80A 8 81N4 82A 9 83C6 84A 10 85N5 86A 11 87C7 88A 12 89C8 90A 13 91C9 92A 14 93C10 94A 15 95N6 96A 16 97C11 98A 17 99C12 100A 18 101C13 102A 19 103C14 104A 20 105C15 106A 21 107C16 108A 22 109C17 110A 23 111C23 112A 24 113C24 114A 25 115C25 116A 26 117O1 118A 27 119N8 120A 28 121C26 122A 29 123N9 124M END 125> <InstanceId> 1264FR6_0V3_A_402 127 128> <ChemCompId> 1290V3 130 131> <PdbId> 1324FR6 133 134> <ChainId> 135A 136 137> <ResidueNumber> 138402 139 140> <InsertionCode> 141 142 143> <Model> 1441 145 146> <AltIds> 147 148 149> <MissingHeavyAtoms> 1506 151 152> <ObservedFormula> 153C21 N7 O 154 155> <Name> 1566-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 157 158> <SystematicName> 1596-azanyl-2-(methylamino)-4-[2-[[4-(2-pyridin-3-ylethynyl)cyclohexyl]methylamino]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one 160 161> <Synonyms> 162 163 164> <Type> 165NON-POLYMER 166 167> <Formula> 168C26 H30 N8 O 169 170> <MolecularWeight> 171470.569 172 173> <ModifiedDate> 1742013-07-19 175 176> <Parent> 177 178 179> <OneLetterCode> 180 181 182> <SubcomponentList> 183 184 185> <AmbiguousFlag> 186N 187 188> <InChI> 189InChI=1S/C26H30N8O/c1-28-26-31-21-13-20-22(32-25(27)34-24(20)35)19(23(21)33-26)10-12-30-15-18-8-5-16(6-9-18)4-7-17-3-2-11-29-14-17/h2-3,11,13-14,16,18,30H,5-6,8-10,12,15H2,1H3,(H2,28,31,33)(H3,27,32,34,35)/t16-,18- 190 191> <InChIKey> 192UUKLQSWLBLNLAR-SAABIXHNSA-N 193 194> <SMILES> 195CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N 196 197$$$$ 198