BioLiP

PDB

BioLiP

PDB CCD ID:

I2M

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O2

InChI:

InChI=1S/C7H15NO2/c1-4-7(2,3)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1

InChIKey:

AQIFZAKDNFZWND-RXMQYKEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC(C)(C)[C@@H](C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)C(C)(CC)C
OpenEye OEToolkits 1.5.0	CCC(C)(C)C(C(=O)O)N
CACTVS 3.341	CCC(C)(C)[CH](N)C(O)=O
CACTVS 3.341	CCC(C)(C)[C@H](N)C(O)=O

Name:

3-methyl-L-alloisoleucine;
beta-methylisoleucine

ZINC:

ZINC000014967114

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).