BioLiP

PDB

BioLiP

PDB CCD ID:

LAY

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O3

InChI:

InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

InChIKey:

WXNXCEHXYPACJF-ZETCQYMHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NC(C(=O)O)CC(C)C)C
CACTVS 3.385	CC(C)C[C@H](NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C)C[C@@H](C(=O)O)NC(=O)C
CACTVS 3.385	CC(C)C[CH](NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C)CC(C(=O)O)NC(=O)C

Name:

N-acetyl-L-leucine

ChEMBL:

CHEMBL56021

DrugBank:

DB16956

ZINC:

ZINC000000135384

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).