BioLiP

PDB

BioLiP

PDB CCD ID:

A1A8T

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O2

InChI:

InChI=1S/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m0/s1

InChIKey:

GPYTYOMSQHBYTK-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(C)(C(=O)O)N
CACTVS 3.385	CC(C)[C@](C)(N)C(O)=O
ACDLabs 14.52	CC(C)C(C)(N)C(=O)O
OpenEye OEToolkits 2.0.7	CC(C)[C@@](C)(C(=O)O)N
CACTVS 3.385	CC(C)[C](C)(N)C(O)=O

Name:

3-methyl-L-isovaline

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).