15A2S_OTF_A_1 2 RCSB PDB12061716443D 3Coordinates from PDB:5A2S:A:1 Model:1 without hydrogens 4 27 30 0 0 0 0 999 V2000 5 -2.2990 -15.8090 -40.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -3.5740 -15.2990 -39.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -4.8320 -15.0310 -40.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -4.8210 -16.1400 -39.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -3.3990 -14.5190 -38.9140 F 0 0 0 0 0 0 0 0 0 0 0 0 10 -2.1780 -16.2800 -41.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 11 -1.2590 -15.5860 -39.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 12 0.0560 -15.7850 -40.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 13 -4.9590 -17.5090 -40.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -6.0410 -17.8020 -41.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -6.2180 -19.0910 -41.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -5.3280 -20.0890 -41.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 17 -4.2560 -19.8010 -40.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 18 -4.0800 -18.5070 -39.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 19 -5.4390 -13.6990 -40.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 20 -6.2520 -13.4630 -39.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -6.7790 -12.1970 -39.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 22 -6.5110 -11.1400 -39.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 23 -5.6940 -11.3660 -41.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -5.1700 -12.6310 -41.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -7.0590 -9.7800 -39.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -7.0920 -8.8440 -40.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 27 -7.5640 -7.6120 -40.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 28 -8.0130 -7.2940 -39.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 29 -7.9550 -8.2550 -38.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 30 -7.4800 -9.4720 -38.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 31 -8.4900 -6.0690 -38.9120 F 0 0 0 0 0 0 0 0 0 0 0 0 32 1 2 1 0 0 0 0 33 1 6 2 0 0 0 0 34 1 7 1 0 0 0 0 35 2 3 1 0 0 0 0 36 2 4 1 0 0 0 0 37 2 5 1 0 0 0 0 38 3 4 1 0 0 0 0 39 3 15 1 0 0 0 0 40 4 9 1 0 0 0 0 41 7 8 1 0 0 0 0 42 9 10 1 0 0 0 0 43 9 14 2 0 0 0 0 44 10 11 2 0 0 0 0 45 11 12 1 0 0 0 0 46 12 13 2 0 0 0 0 47 13 14 1 0 0 0 0 48 15 16 1 0 0 0 0 49 15 20 2 0 0 0 0 50 16 17 2 0 0 0 0 51 17 18 1 0 0 0 0 52 18 19 2 0 0 0 0 53 18 21 1 0 0 0 0 54 19 20 1 0 0 0 0 55 21 22 1 0 0 0 0 56 21 26 2 0 0 0 0 57 22 23 2 0 0 0 0 58 23 24 1 0 0 0 0 59 24 25 2 0 0 0 0 60 24 27 1 0 0 0 0 61 25 26 1 0 0 0 0 62A 1 63C1 64A 2 65C2 66A 3 67C3 68A 4 69C4 70A 5 71F5 72A 6 73O6 74A 7 75N7 76A 8 77O8 78A 9 79C9 80A 10 81C10 82A 11 83C11 84A 12 85C12 86A 13 87C13 88A 14 89C14 90A 15 91C15 92A 16 93C16 94A 17 95C17 96A 18 97C18 98A 19 99C19 100A 20 101C20 102A 21 103C21 104A 22 105N22 106A 23 107C23 108A 24 109C24 110A 25 111C25 112A 26 113N26 114A 27 115F27 116M END 117> <InstanceId> 1185A2S_OTF_A_1 119 120> <ChemCompId> 121OTF 122 123> <PdbId> 1245A2S 125 126> <ChainId> 127A 128 129> <ResidueNumber> 1301 131 132> <InsertionCode> 133 134 135> <Model> 1361 137 138> <AltIds> 139 140 141> <MissingHeavyAtoms> 1420 143 144> <ObservedFormula> 145C20 N3 O2 F2 146 147> <Name> 148(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide 149 150> <SystematicName> 151(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide 152 153> <Synonyms> 154 155 156> <Type> 157non-polymer 158 159> <Formula> 160C20 H15 F2 N3 O2 161 162> <MolecularWeight> 163367.349 164 165> <ModifiedDate> 1662016-02-05 167 168> <Parent> 169 170 171> <OneLetterCode> 172 173 174> <SubcomponentList> 175 176 177> <AmbiguousFlag> 178N 179 180> <InChI> 181InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1 182 183> <InChIKey> 184MREATSZIGJDNKB-HLIPFELVSA-N 185 186> <SMILES> 187c1ccc(cc1)[C@@H]2[C@H]([C@@]2(C(=O)NO)F)c3ccc(cc3)c4ncc(cn4)F 188 189$$$$ 190