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概要配置情報関連するPDBエントリー

SMH

概要
表記:N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide
組成式:C28 H38 N2 O7 S
電荷:0
化学式量:546.676 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide
OpenEye OEToolkits1.7.0N-(2-ethoxyethyl)-N-[(2S)-2-hydroxy-3-[(1'R,2R)-6-hydroxy-4-oxo-spiro[3H-chromene-2,3'-piperidine]-1'-yl]propyl]-2,6-dimethyl-benzenesulfonamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=S(=O)(c1c(cccc1C)C)N(CCOCC)CC(O)CN4CCCC3(Oc2c(cc(O)cc2)C(=O)C3)C4
SMILES_CANONICALCACTVS3.370CCOCCN(C[C@@H](O)CN1CCC[C@]2(C1)CC(=O)c3cc(O)ccc3O2)[S](=O)(=O)c4c(C)cccc4C
SMILESCACTVS3.370CCOCCN(C[CH](O)CN1CCC[C]2(C1)CC(=O)c3cc(O)ccc3O2)[S](=O)(=O)c4c(C)cccc4C
SMILES_CANONICALOpenEye OEToolkits1.7.0CCOCCN(C[C@H](C[N@]1CCC[C@]2(C1)CC(=O)c3cc(ccc3O2)O)O)S(=O)(=O)c4c(cccc4C)C
SMILESOpenEye OEToolkits1.7.0CCOCCN(CC(CN1CCCC2(C1)CC(=O)c3cc(ccc3O2)O)O)S(=O)(=O)c4c(cccc4C)C
InChIInChI1.03InChI=1S/C28H38N2O7S/c1-4-36-14-13-30(38(34,35)27-20(2)7-5-8-21(27)3)18-23(32)17-29-12-6-11-28(19-29)16-25(33)24-15-22(31)9-10-26(24)37-28/h5,7-10,15,23,31-32H,4,6,11-14,16-19H2,1-3H3/t23-,28+/m0/s1
InChIKeyInChI1.03ONZIIEDMJXLRAD-NEKDWFFYSA-N

222415

件を2024-07-10に公開中

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