BioLiP

PDB

BioLiP

PDB CCD ID:

LEM

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O

InChI:

InChI=1S/C7H15NO/c1-5(2)4-7(8)6(3)9/h5,7H,4,8H2,1-3H3/t7-/m0/s1

InChIKey:

RVCJZAGFTBLSSU-ZETCQYMHSA-N

SMILES:

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

Name:

(3S)-3-amino-5-methylhexan-2-one;
Deoxy-methyl-leucine

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).