14IKF_M76_D_101 2 RCSB PDB12061713013D 3Coordinates from PDB:4IKF:D:101 Model:1 without hydrogens 4 24 26 0 0 0 0 999 V2000 5 -37.2370 33.3130 -22.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 6 -36.9190 33.4160 -21.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -36.6940 34.6480 -20.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 8 -36.7650 35.9080 -21.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -38.1030 36.5730 -21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -38.9340 36.8320 -22.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -40.1770 37.4390 -22.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -40.5910 37.7780 -20.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -39.7910 37.5140 -19.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -38.5490 36.9070 -19.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -36.7360 32.2080 -20.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -36.4340 32.4380 -19.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -36.2760 33.5700 -18.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 18 -36.2710 31.3100 -18.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 19 -35.9680 31.4960 -16.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 20 -36.3820 29.9700 -18.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -36.2420 28.9740 -17.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 22 -36.7030 29.7290 -20.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -36.8240 28.3920 -20.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -37.1210 28.1000 -21.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -37.2960 29.1440 -22.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -37.1740 30.4720 -22.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 27 -36.8770 30.8040 -20.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 28 -41.7840 38.3630 -20.7390 F 0 0 0 0 0 0 0 0 0 0 0 0 29 21 22 2 0 0 0 0 30 21 20 1 0 0 0 0 31 1 2 2 0 0 0 0 32 6 7 2 0 0 0 0 33 6 5 1 0 0 0 0 34 22 23 1 0 0 0 0 35 7 8 1 0 0 0 0 36 20 19 2 0 0 0 0 37 4 5 1 0 0 0 0 38 4 3 1 0 0 0 0 39 2 3 1 0 0 0 0 40 2 11 1 0 0 0 0 41 5 10 2 0 0 0 0 42 8 24 1 0 0 0 0 43 8 9 2 0 0 0 0 44 23 11 1 0 0 0 0 45 23 18 2 0 0 0 0 46 19 18 1 0 0 0 0 47 11 12 2 0 0 0 0 48 18 16 1 0 0 0 0 49 10 9 1 0 0 0 0 50 12 13 1 0 0 0 0 51 12 14 1 0 0 0 0 52 16 14 1 0 0 0 0 53 16 17 2 0 0 0 0 54 14 15 1 0 0 0 0 55A 1 56O1 57A 2 58C2 59A 3 60N3 61A 4 62C4 63A 5 64C5 65A 6 66C6 67A 7 68C7 69A 8 70C8 71A 9 72C10 73A 10 74C11 75A 11 76C12 77A 12 78C13 79A 13 80O14 81A 14 82N15 83A 15 84O16 85A 16 86C17 87A 17 88O18 89A 18 90C19 91A 19 92C20 93A 20 94C21 95A 21 96C22 97A 22 98C23 99A 23 100C24 101A 24 102F9 103M END 104> <InstanceId> 1054IKF_M76_D_101 106 107> <ChemCompId> 108M76 109 110> <PdbId> 1114IKF 112 113> <ChainId> 114D 115 116> <ResidueNumber> 117101 118 119> <InsertionCode> 120 121 122> <Model> 1231 124 125> <AltIds> 126 127 128> <MissingHeavyAtoms> 1290 130 131> <ObservedFormula> 132C17 N2 O4 F 133 134> <Name> 135N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide 136 137> <SystematicName> 138N-[(4-fluorophenyl)methyl]-2,3-bis(oxidanyl)-1-oxidanylidene-isoquinoline-4-carboxamide 139 140> <Synonyms> 141 142 143> <Type> 144NON-POLYMER 145 146> <Formula> 147C17 H13 F N2 O4 148 149> <MolecularWeight> 150328.295 151 152> <ModifiedDate> 1532013-03-29 154 155> <Parent> 156 157 158> <OneLetterCode> 159 160 161> <SubcomponentList> 162 163 164> <AmbiguousFlag> 165N 166 167> <InChI> 168InChI=1S/C17H13FN2O4/c18-11-7-5-10(6-8-11)9-19-15(21)14-12-3-1-2-4-13(12)16(22)20(24)17(14)23/h1-8,23-24H,9H2,(H,19,21) 169 170> <InChIKey> 171KKAHXTQWSHRJRB-UHFFFAOYSA-N 172 173> <SMILES> 174c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F 175 176$$$$ 177