BioLiP

PDB

BioLiP

PDB CCD ID:

02O

Number of entries in BioLiP:

Chemical formula:

C9 H15 N3 O3

InChI:

InChI=1S/C9H15N3O3/c1-9(2,3)8-11-6(15-12-8)4-5(10)7(13)14/h5H,4,10H2,1-3H3,(H,13,14)/t5-/m0/s1

InChIKey:

MOCSHHCILAILMH-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CC(C)(C)c1nc(on1)C[C@@H](C(=O)O)N
CACTVS 3.370	CC(C)(C)c1noc(C[C@H](N)C(O)=O)n1
CACTVS 3.370	CC(C)(C)c1noc(C[CH](N)C(O)=O)n1
OpenEye OEToolkits 1.7.2	CC(C)(C)c1nc(on1)CC(C(=O)O)N
ACDLabs 12.01	O=C(O)C(N)Cc1nc(no1)C(C)(C)C

Name:

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine

ZINC:

ZINC000098207748

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).