11ZXC_IH6_A_478 2 RCSB PDB12061704553D 3Coordinates from PDB:1ZXC:A:478 Model:1 without hydrogens 4 26 27 0 0 0 0 999 V2000 5 -2.0730 9.4130 119.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 6 -2.2670 9.0230 118.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -2.3500 8.6810 117.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -2.4220 8.3100 115.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -2.1250 9.4240 115.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 10 -2.9450 10.5160 114.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -4.2890 10.3680 115.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -5.1850 11.4320 115.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 13 -4.7310 12.6350 114.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -3.3920 12.8190 114.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 15 -2.5030 11.7470 114.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 16 -5.8070 14.0280 114.5540 S 0 0 0 0 0 0 0 0 0 0 0 0 17 -4.9460 15.1790 114.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 18 -6.6660 13.8100 115.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 19 -6.8700 14.1090 113.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 20 -7.9780 13.0970 113.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 21 -9.1880 13.6760 112.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 22 -8.7490 14.2060 110.6630 S 0 0 0 0 0 0 0 0 0 0 0 0 23 -7.3930 15.3960 111.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 24 -6.2940 14.6780 111.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 25 -5.5190 13.6030 111.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 26 -5.9900 12.5150 110.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 27 -4.2430 13.9760 110.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 28 -3.5240 13.0310 110.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 29 -8.0160 16.6260 111.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 30 -6.7780 15.8940 109.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 31 1 2 1 0 0 0 0 32 2 3 3 0 0 0 0 33 3 4 1 0 0 0 0 34 4 5 1 0 0 0 0 35 5 6 1 0 0 0 0 36 6 7 2 0 0 0 0 37 6 11 1 0 0 0 0 38 7 8 1 0 0 0 0 39 8 9 2 0 0 0 0 40 9 10 1 0 0 0 0 41 9 12 1 0 0 0 0 42 10 11 2 0 0 0 0 43 12 13 2 0 0 0 0 44 12 14 2 0 0 0 0 45 12 15 1 0 0 0 0 46 15 16 1 0 0 0 0 47 15 20 1 0 0 0 0 48 16 17 1 0 0 0 0 49 17 18 1 0 0 0 0 50 18 19 1 0 0 0 0 51 19 20 1 0 0 0 0 52 19 25 1 0 0 0 0 53 19 26 1 0 0 0 0 54 20 21 1 0 0 0 0 55 21 22 2 0 0 0 0 56 21 23 1 0 0 0 0 57 23 24 1 0 0 0 0 58A 1 59C1 60A 2 61C2 62A 3 63C3 64A 4 65C4 66A 5 67O1 68A 6 69C5 70A 7 71C6 72A 8 73C7 74A 9 75C8 76A 10 77C9 78A 11 79C10 80A 12 81S1 82A 13 83O2 84A 14 85O3 86A 15 87N1 88A 16 89C11 90A 17 91C12 92A 18 93S2 94A 19 95C13 96A 20 97C14 98A 21 99C15 100A 22 101O4 102A 23 103N2 104A 24 105O5 106A 25 107C16 108A 26 109C17 110M END 111> <InstanceId> 1121ZXC_IH6_A_478 113 114> <ChemCompId> 115IH6 116 117> <PdbId> 1181ZXC 119 120> <ChainId> 121A 122 123> <ResidueNumber> 124478 125 126> <InsertionCode> 127 128 129> <Model> 1301 131 132> <AltIds> 133 134 135> <MissingHeavyAtoms> 1360 137 138> <ObservedFormula> 139C17 N2 O5 S2 140 141> <Name> 142(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE 143 144> <SystematicName> 145(3S,4R)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-thiomorpholine-3-carboxamide 146 147> <Synonyms> 148 149 150> <Type> 151NON-POLYMER 152 153> <Formula> 154C17 H22 N2 O5 S2 155 156> <MolecularWeight> 157398.497 158 159> <ModifiedDate> 1602011-06-04 161 162> <Parent> 163 164 165> <OneLetterCode> 166 167 168> <SubcomponentList> 169 170 171> <AmbiguousFlag> 172N 173 174> <InChI> 175InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 176 177> <InChIKey> 178CVZIHNYAZLXRRS-HNNXBMFYSA-N 179 180> <SMILES> 181CC#CCOc1ccc(cc1)S(=O)(=O)[N@@]2CCSC([C@@H]2C(=O)NO)(C)C 182 183$$$$ 184