12I5J_K05_A_4001 2 RCSB PDB12061705533D 3Coordinates from PDB:2I5J:A:4001 Model:1 without hydrogens 4 25 27 0 0 0 0 999 V2000 5 46.4000 -25.4720 18.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 6 46.9780 -24.7940 19.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 7 46.4110 -24.7610 20.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 8 45.1570 -25.5280 20.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 9 47.0860 -23.9690 21.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 10 48.1380 -22.9600 21.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 11 48.7470 -22.2160 22.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 12 48.3410 -22.4580 23.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 13 47.3010 -23.4510 23.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 14 46.7040 -24.1780 22.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 15 48.9550 -21.7310 24.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 16 49.7120 -21.2790 22.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 17 46.6730 -25.0380 16.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 18 46.1190 -25.6240 15.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 19 45.2320 -24.6940 14.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 20 45.0500 -23.4240 15.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 21 44.5880 -25.1980 13.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 22 44.8190 -26.5270 13.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 23 45.6580 -27.4400 13.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 24 45.8810 -28.8030 13.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 25 46.7310 -29.7340 14.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 26 47.3710 -29.2830 15.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 27 47.1960 -27.9520 15.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 28 46.3660 -26.9910 15.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 29 44.2540 -22.4200 14.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 30 1 13 2 0 0 0 0 31 1 2 1 0 0 0 0 32 2 3 1 0 0 0 0 33 3 4 2 0 0 0 0 34 3 5 1 0 0 0 0 35 5 6 2 0 0 0 0 36 5 10 1 0 0 0 0 37 6 7 1 0 0 0 0 38 7 12 1 0 0 0 0 39 7 8 2 0 0 0 0 40 8 9 1 0 0 0 0 41 8 11 1 0 0 0 0 42 9 10 2 0 0 0 0 43 13 14 1 0 0 0 0 44 14 15 2 0 0 0 0 45 14 24 1 0 0 0 0 46 15 17 1 0 0 0 0 47 15 16 1 0 0 0 0 48 16 25 1 0 0 0 0 49 17 18 2 0 0 0 0 50 18 19 1 0 0 0 0 51 19 20 2 0 0 0 0 52 19 24 1 0 0 0 0 53 20 21 1 0 0 0 0 54 21 22 2 0 0 0 0 55 22 23 1 0 0 0 0 56 23 24 2 0 0 0 0 57A 1 58N1 59A 2 60N2 61A 3 62C3 63A 4 64O3 65A 5 66C1' 67A 6 68C2' 69A 7 70C3' 71A 8 72C4' 73A 9 74C5' 75A 10 76C6' 77A 11 78OH3 79A 12 80OH4 81A 13 82C11 83A 14 84C12 85A 15 86C13 87A 16 88O13 89A 17 90C14 91A 18 92C15 93A 19 94C25 95A 20 96C16 97A 21 98C17 99A 22 100C18 101A 23 102C19 103A 24 104C29 105A 25 106C10 107M END 108> <InstanceId> 1092I5J_K05_A_4001 110 111> <ChemCompId> 112K05 113 114> <PdbId> 1152I5J 116 117> <ChainId> 118A 119 120> <ResidueNumber> 1214001 122 123> <InsertionCode> 124 125 126> <Model> 1271 128 129> <AltIds> 130 131 132> <MissingHeavyAtoms> 1330 134 135> <ObservedFormula> 136C19 N2 O4 137 138> <Name> 139(E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE 140 141> <SystematicName> 1423,4-dihydroxy-N-[(2-methoxynaphthalen-1-yl)methylideneamino]benzamide 143 144> <Synonyms> 145 146 147> <Type> 148NON-POLYMER 149 150> <Formula> 151C19 H16 N2 O4 152 153> <MolecularWeight> 154336.341 155 156> <ModifiedDate> 1572011-06-04 158 159> <Parent> 160 161 162> <OneLetterCode> 163 164 165> <SubcomponentList> 166 167 168> <AmbiguousFlag> 169 170 171> <InChI> 172InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+ 173 174> <InChIKey> 175TVOPERZEGKBKAY-RGVLZGJSSA-N 176 177> <SMILES> 178COc1ccc2ccccc2c1\C=N\NC(=O)c3ccc(c(c3)O)O 179 180$$$$ 181