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AT1

Summary
Name:(S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID
Formula:C11 H19 N2 O7 P
Formal charge:0
Formula weight:322.252 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
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

Chemical Descriptors

TypeProgramVersionDescriptor
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

223166

数据于2024-07-31公开中

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