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Summary Geometry Related PDB entries

CE2

Summary

Name:	3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE
Synonyms:	(S)-ATPA (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZOL-4-YL)PROPIONIC ACID
Formula:	C10 H15 N2 O4
Formal charge:	-1
Formula weight:	227.237 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-2-ammonio-3-(5-tert-butyl-3-oxidoisoxazol-4-yl)propanoate
OpenEye OEToolkits	1.5.0	(2S)-2-azaniumyl-3-(5-tert-butyl-3-oxido-1,2-oxazol-4-yl)propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]c1noc(c1CC(C([O-])=O)[NH3+])C(C)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C([O-])=O
SMILES	CACTVS	3.341	CC(C)(C)c1onc([O-])c1C[CH]([NH3+])C([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)c1c(c(no1)[O-])C[C@@H](C(=O)[O-])[NH3+]
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)c1c(c(no1)[O-])CC(C(=O)[O-])[NH3+]
InChI	InChI	1.03	InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1
InChIKey	InChI	1.03	PIXJURSCCVBKRF-LURJTMIESA-M

218500

PDB entries from 2024-04-17

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