15EOB_5QQ_A_1401 2 RCSB PDB12061717313D 3Coordinates from PDB:5EOB:A:1401 Model:1 without hydrogens 4 29 33 0 0 0 0 999 V2000 5 1.7800 11.6800 30.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 6 0.5860 13.7630 29.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -4.1260 14.3780 30.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -4.2350 13.1240 31.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -1.8590 12.8060 30.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -1.6610 7.9540 29.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -4.1200 5.3000 28.9220 F 0 0 0 0 0 0 0 0 0 0 0 0 12 -3.0510 6.0740 28.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -2.2370 5.7870 27.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -1.1370 6.5890 27.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -0.8480 7.6670 28.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 16 0.2620 8.4730 27.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 17 1.0100 8.3170 26.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 2.0850 9.1110 26.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 19 2.4360 10.0500 27.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 20 3.4620 10.9740 27.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 21 3.3520 11.6750 28.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 22 2.2830 11.2120 29.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 23 2.7170 12.4550 31.1640 F 0 0 0 0 0 0 0 0 0 0 0 0 24 1.5460 10.6170 31.3960 F 0 0 0 0 0 0 0 0 0 0 0 0 25 0.5240 12.5050 30.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -0.5590 14.5470 29.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 27 -1.7940 14.0500 30.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 28 -2.9330 14.8170 30.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 29 -3.1090 12.3110 31.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30 -0.6830 12.0130 30.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 31 1.7190 10.1980 28.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 32 0.6160 9.4010 28.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 33 -2.7660 7.1590 29.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 34 14 13 2 0 0 0 0 35 14 15 1 0 0 0 0 36 13 12 1 0 0 0 0 37 10 9 2 0 0 0 0 38 10 11 1 0 0 0 0 39 15 16 2 0 0 0 0 40 15 27 1 0 0 0 0 41 16 17 1 0 0 0 0 42 9 8 1 0 0 0 0 43 12 11 1 0 0 0 0 44 12 28 2 0 0 0 0 45 11 6 2 0 0 0 0 46 27 28 1 0 0 0 0 47 27 18 1 0 0 0 0 48 17 18 2 0 0 0 0 49 8 7 1 0 0 0 0 50 8 29 2 0 0 0 0 51 6 29 1 0 0 0 0 52 18 1 1 0 0 0 0 53 22 2 2 0 0 0 0 54 22 23 1 0 0 0 0 55 2 21 1 0 0 0 0 56 24 23 2 0 0 0 0 57 24 3 1 0 0 0 0 58 23 5 1 0 0 0 0 59 21 1 1 0 0 0 0 60 21 26 2 0 0 0 0 61 1 19 1 0 0 0 0 62 1 20 1 0 0 0 0 63 3 4 2 0 0 0 0 64 5 26 1 0 0 0 0 65 5 25 2 0 0 0 0 66 4 25 1 0 0 0 0 67A 1 68C13 69A 2 70C17 71A 3 72C21 73A 4 74C22 75A 5 76C24 77A 6 78C28 79A 7 80F01 81A 8 82C02 83A 9 84C03 85A 10 86C04 87A 11 88C05 89A 12 90C06 91A 13 92C07 93A 14 94N08 95A 15 96C09 97A 16 98N10 99A 17 100N11 101A 18 102C12 103A 19 104F14 105A 20 106F15 107A 21 108C16 109A 22 110C18 111A 23 112C19 113A 24 114N20 115A 25 116C23 117A 26 118C25 119A 27 120N26 121A 28 122N27 123A 29 124C29 125M END 126> <InstanceId> 1275EOB_5QQ_A_1401 128 129> <ChemCompId> 1305QQ 131 132> <PdbId> 1335EOB 134 135> <ChainId> 136A 137 138> <ResidueNumber> 1391401 140 141> <InsertionCode> 142 143 144> <Model> 1451 146 147> <AltIds> 148 149 150> <MissingHeavyAtoms> 1510 152 153> <ObservedFormula> 154C20 N6 F3 155 156> <Name> 1576-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline 158 159> <SystematicName> 1606-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline 161 162> <Synonyms> 163 164 165> <Type> 166NON-POLYMER 167 168> <Formula> 169C20 H11 F3 N6 170 171> <MolecularWeight> 172392.337 173 174> <ModifiedDate> 1752016-10-14 176 177> <Parent> 178 179 180> <OneLetterCode> 181 182 183> <SubcomponentList> 184 185 186> <AmbiguousFlag> 187N 188 189> <InChI> 190InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H 191 192> <InChIKey> 193XQEJWZGYFBXKIF-UHFFFAOYSA-N 194 195> <SMILES> 196c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(cc5)F)(F)F 197 198$$$$ 199