BioLiP

PDB

BioLiP

PDB CCD ID:

CE2

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O4

InChI:

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:

PIXJURSCCVBKRF-LURJTMIESA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(C)c1c(c(no1)[O-])CC(C(=O)[O-])[NH3+]
ACDLabs 10.04	[O-]c1noc(c1CC(C([O-])=O)[NH3+])C(C)(C)C
CACTVS 3.341	CC(C)(C)c1onc([O-])c1C[CH]([NH3+])C([O-])=O
OpenEye OEToolkits 1.5.0	CC(C)(C)c1c(c(no1)[O-])C[C@@H](C(=O)[O-])[NH3+]
CACTVS 3.341	CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C([O-])=O

Name:

3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE;
(S)-ATPA;
(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZOL-4-YL)PROPIONIC ACID

DrugBank:

DB03319

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).