15FC4_5WK_A_403 2 RCSB PDB12061717373D 3Coordinates from PDB:5FC4:A:403 Model:1 without hydrogens 4 18 19 0 0 0 0 999 V2000 5 1.3130 8.6200 2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 6 2.4040 14.2360 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2.7270 13.5590 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 8 3.1190 14.2710 -2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 9 3.3720 13.6250 -3.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 10 3.3240 12.2790 -3.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 11 2.9020 11.4450 -2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 12 2.5860 12.1380 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 13 2.1790 11.3510 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 14 1.9630 9.9430 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 15 1.6880 9.8040 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 16 1.7210 10.9750 1.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 17 2.0730 11.9230 0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 18 0.8690 7.7050 1.1900 F 0 0 0 0 0 0 0 0 0 0 0 0 19 0.2690 8.9240 2.7480 F 0 0 0 0 0 0 0 0 0 0 0 0 20 2.3700 8.2360 3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 21 2.0930 6.9220 3.1630 F 0 0 0 0 0 0 0 0 0 0 0 0 22 3.5590 8.3890 2.4430 F 0 0 0 0 0 0 0 0 0 0 0 0 23 6 5 2 0 0 0 0 24 6 7 1 0 0 0 0 25 5 4 1 0 0 0 0 26 7 8 2 0 0 0 0 27 4 3 2 0 0 0 0 28 3 8 1 0 0 0 0 29 3 2 1 0 0 0 0 30 8 9 1 0 0 0 0 31 9 10 1 0 0 0 0 32 9 13 2 0 0 0 0 33 10 11 2 0 0 0 0 34 13 12 1 0 0 0 0 35 14 1 1 0 0 0 0 36 11 12 1 0 0 0 0 37 11 1 1 0 0 0 0 38 1 15 1 0 0 0 0 39 1 16 1 0 0 0 0 40 18 16 1 0 0 0 0 41 16 17 1 0 0 0 0 42A 1 43C10 44A 2 45O 46A 3 47C01 48A 4 49C02 50A 5 51C03 52A 6 53C04 54A 7 55C05 56A 8 57C06 58A 9 59C07 60A 10 61C08 62A 11 63C09 64A 12 65N01 66A 13 67N 68A 14 69F01 70A 15 71F02 72A 16 73C 74A 17 75F03 76A 18 77F 78M END 79> <InstanceId> 805FC4_5WK_A_403 81 82> <ChemCompId> 835WK 84 85> <PdbId> 865FC4 87 88> <ChainId> 89A 90 91> <ResidueNumber> 92403 93 94> <InsertionCode> 95 96 97> <Model> 981 99 100> <AltIds> 101 102 103> <MissingHeavyAtoms> 1040 105 106> <ObservedFormula> 107C11 N2 O F4 108 109> <Name> 1102-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol 111 112> <SystematicName> 1132-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol 114 115> <Synonyms> 116 117 118> <Type> 119NON-POLYMER 120 121> <Formula> 122C11 H8 F4 N2 O 123 124> <MolecularWeight> 125260.188 126 127> <ModifiedDate> 1282016-02-26 129 130> <Parent> 131 132 133> <OneLetterCode> 134 135 136> <SubcomponentList> 137 138 139> <AmbiguousFlag> 140N 141 142> <InChI> 143InChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17) 144 145> <InChIKey> 146AZBWBPKELVSJMM-UHFFFAOYSA-N 147 148> <SMILES> 149c1ccc(c(c1)c2cc([nH]n2)C(C(F)F)(F)F)O 150 151$$$$ 152