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AT1

概要
表記:(S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID
組成式:C11 H19 N2 O7 P
電荷:0
化学式量:322.252 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.043-[5-tert-butyl-3-(phosphonomethoxy)isoxazol-4-yl]-L-alanine
OpenEye OEToolkits1.5.0(2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04O=P(O)(O)COc1noc(c1CC(C(=O)O)N)C(C)(C)C
SMILES_CANONICALCACTVS3.341CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C(O)=O
SMILESCACTVS3.341CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[CH](N)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)(C)c1c(c(no1)OCP(=O)(O)O)C[C@@H](C(=O)O)N
SMILESOpenEye OEToolkits1.5.0CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC(C(=O)O)N
InChIInChI1.03InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
InChIKeyInChI1.03AGSOOCUNMTYPSE-ZETCQYMHSA-N

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件を2024-07-31に公開中

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