BioLiP

PDB

BioLiP

PDB CCD ID:

9BP

Number of entries in BioLiP:

Chemical formula:

C9 H18 N2 O3

InChI:

InChI=1S/C9H18N2O3/c1-6(2)7(12)11-9(3,4-5-10)8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)/t9-/m1/s1

InChIKey:

TUNHMXQNDLSWQC-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C(=O)N[C](C)(CCN)C(O)=O
CACTVS 3.385	CC(C)C(=O)N[C@](C)(CCN)C(O)=O
ACDLabs 12.01	O=C(NC(C(=O)O)(C)CCN)C(C)C
OpenEye OEToolkits 2.0.6	CC(C)C(=O)NC(C)(CCN)C(=O)O
OpenEye OEToolkits 2.0.6	CC(C)C(=O)N[C@](C)(CCN)C(=O)O

Name:

4-amino-N-(2-methylpropanoyl)-D-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).