13NY8_JRZ_A_1203 2 RCSB PDB12061709593D 3Coordinates from PDB:3NY8:A:1203 Model:1 without hydrogens 4 20 21 0 0 0 0 999 V2000 5 1.2850 0.3310 51.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 6 3.4010 8.2360 53.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 7 3.1040 4.7170 50.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1.8300 1.0520 52.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 9 3.5170 8.3590 50.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 10 2.7620 2.1350 52.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 11 2.1230 2.4980 50.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1.2740 1.4540 50.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 13 0.5450 1.5650 49.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 14 -0.4000 0.4450 48.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 15 0.6590 2.6950 48.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 16 1.4930 3.7430 48.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 17 2.2150 3.6580 50.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 18 2.9490 6.0530 49.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 19 3.6180 7.0650 50.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 20 2.9860 7.0360 52.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 21 1.4650 7.0340 52.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 22 3.4000 8.0860 54.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 23 4.6070 8.8140 55.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 24 2.1430 8.7230 55.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 25 1 4 1 0 0 0 0 26 1 8 1 0 0 0 0 27 2 16 1 0 0 0 0 28 2 18 1 0 0 0 0 29 3 13 1 0 0 0 0 30 3 14 1 0 0 0 0 31 4 6 1 0 0 0 0 32 5 15 1 0 0 0 0 33 6 7 1 0 0 0 0 34 7 8 2 0 0 0 0 35 7 13 1 0 0 0 0 36 8 9 1 0 0 0 0 37 9 10 1 0 0 0 0 38 9 11 2 0 0 0 0 39 11 12 1 0 0 0 0 40 12 13 2 0 0 0 0 41 14 15 1 0 0 0 0 42 15 16 1 0 0 0 0 43 16 17 1 0 0 0 0 44 18 19 1 0 0 0 0 45 18 20 1 0 0 0 0 46A 1 47C1 48A 2 49N1 50A 3 51O1 52A 4 53C2 54A 5 55O2 56A 6 57C3 58A 7 59C4 60A 8 61C5 62A 9 63C6 64A 10 65C7 66A 11 67C8 68A 12 69C9 70A 13 71C10 72A 14 73C11 74A 15 75C12 76A 16 77C13 78A 17 79C14 80A 18 81C15 82A 19 83C16 84A 20 85C17 86M END 87> <InstanceId> 883NY8_JRZ_A_1203 89 90> <ChemCompId> 91JRZ 92 93> <PdbId> 943NY8 95 96> <ChainId> 97A 98 99> <ResidueNumber> 1001203 101 102> <InsertionCode> 103 104 105> <Model> 1061 107 108> <AltIds> 109 110 111> <MissingHeavyAtoms> 1120 113 114> <ObservedFormula> 115C17 N O2 116 117> <Name> 118(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol 119 120> <SystematicName> 121(2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol 122 123> <Synonyms> 124 125 126> <Type> 127NON-POLYMER 128 129> <Formula> 130C17 H27 N O2 131 132> <MolecularWeight> 133277.402 134 135> <ModifiedDate> 1362011-06-04 137 138> <Parent> 139 140 141> <OneLetterCode> 142 143 144> <SubcomponentList> 145 146 147> <AmbiguousFlag> 148N 149 150> <InChI> 151InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16+/m0/s1 152 153> <InChIKey> 154VFIDUCMKNJIJTO-XJKSGUPXSA-N 155 156> <SMILES> 157Cc1ccc(c2c1CCC2)OC[C@H]([C@H](C)NC(C)C)O 158 159$$$$ 160