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YJI

概要
表記:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide
組成式:C13 H27 N2 O8 P S
電荷:0
化学式量:402.401 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~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide
OpenEye OEToolkits2.0.7[(3~{R})-4-[[3-[2-(2-hydroxyethylsulfanyl)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

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=C(NCCSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChIInChI1.06InChI=1S/C13H27N2O8PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)15-4-3-10(17)14-5-7-25-8-6-16/h11,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1
InChIKeyInChI1.06IGYAFBQHDWNTQK-NSHDSACASA-N
SMILES_CANONICALCACTVS3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCCO
SMILESCACTVS3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSCCO
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCO)O
SMILESOpenEye OEToolkits2.0.7CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCO)O

223532

件を2024-08-07に公開中

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