15VUU_9OJ_A_805 2 RCSB PDB12061720043D 3Coordinates from PDB:5VUU:A:805 Model:1 without hydrogens 4 25 27 0 0 0 0 999 V2000 5 0.0100 3.2960 28.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 6 1.1260 3.3530 28.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 7 2.3800 3.3790 27.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 8 2.9470 4.5690 27.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 9 2.0930 5.8140 27.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 10 3.1460 2.2070 27.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 11 4.4860 2.2700 27.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 12 5.0590 3.4920 27.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 13 4.2980 4.6500 27.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 14 6.5110 3.5800 26.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 15 6.8910 2.3470 25.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 16 7.8990 2.7040 24.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 17 9.1470 3.1680 25.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 18 10.3260 2.8740 24.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 19 11.1720 1.7890 24.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 20 12.2510 1.5410 23.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 21 12.4910 2.3770 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 22 11.6540 3.4640 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 23 10.5820 3.7100 23.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 24 13.0670 0.4890 24.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 25 14.1190 0.2240 23.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 26 14.9170 -0.8390 23.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 27 14.3850 1.0400 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 28 13.5700 2.1300 22.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 29 13.8440 3.0110 20.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 30 22 21 1 0 0 0 0 31 23 21 2 0 0 0 0 32 23 24 1 0 0 0 0 33 21 20 1 0 0 0 0 34 25 24 1 0 0 0 0 35 24 17 2 0 0 0 0 36 20 16 2 0 0 0 0 37 17 16 1 0 0 0 0 38 17 18 1 0 0 0 0 39 16 15 1 0 0 0 0 40 18 19 2 0 0 0 0 41 15 14 2 0 0 0 0 42 19 14 1 0 0 0 0 43 14 13 1 0 0 0 0 44 13 12 1 0 0 0 0 45 12 11 1 0 0 0 0 46 11 10 1 0 0 0 0 47 10 8 1 0 0 0 0 48 7 8 2 0 0 0 0 49 7 6 1 0 0 0 0 50 8 9 1 0 0 0 0 51 6 3 2 0 0 0 0 52 9 4 2 0 0 0 0 53 3 4 1 0 0 0 0 54 3 2 1 0 0 0 0 55 4 5 1 0 0 0 0 56 2 1 3 0 0 0 0 57A 1 58N25 59A 2 60C24 61A 3 62C23 63A 4 64C02 65A 5 66C01 67A 6 68C22 69A 7 70C21 71A 8 72C04 73A 9 74C03 75A 10 76C05 77A 11 78C06 79A 12 80N07 81A 13 82C08 83A 14 84C09 85A 15 86C20 87A 16 88C19 89A 17 90C12 91A 18 92C11 93A 19 94C10 95A 20 96N18 97A 21 98C16 99A 22 100N17 101A 23 102C15 103A 24 104C13 105A 25 106C14 107M END 108> <InstanceId> 1095VUU_9OJ_A_805 110 111> <ChemCompId> 1129OJ 113 114> <PdbId> 1155VUU 116 117> <ChainId> 118A 119 120> <ResidueNumber> 121805 122 123> <InsertionCode> 124 125 126> <Model> 1271 128 129> <AltIds> 130 131 132> <MissingHeavyAtoms> 1330 134 135> <ObservedFormula> 136C21 N4 137 138> <Name> 1394-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile 140 141> <SystematicName> 1424-[2-[(2-azanyl-4-methyl-quinolin-7-yl)methylamino]ethyl]-2-methyl-benzenecarbonitrile 143 144> <Synonyms> 145 146 147> <Type> 148NON-POLYMER 149 150> <Formula> 151C21 H22 N4 152 153> <MolecularWeight> 154330.426 155 156> <ModifiedDate> 1572017-08-11 158 159> <Parent> 160 161 162> <OneLetterCode> 163 164 165> <SubcomponentList> 166 167 168> <AmbiguousFlag> 169N 170 171> <InChI> 172InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25) 173 174> <InChIKey> 175GMHLRRHIOCDMQV-UHFFFAOYSA-N 176 177> <SMILES> 178Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C 179 180$$$$ 181