BioLiP

PDB

BioLiP

PDB CCD ID:

WZJ

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O2

InChI:

InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6+/m1/s1

InChIKey:

KSPIYJQBLVDRRI-RITPCOANSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](C)[CH](NC)C(O)=O
ACDLabs 12.01	N(C)C(C(=O)O)C(C)CC
OpenEye OEToolkits 2.0.7	CCC(C)C(C(=O)O)NC
CACTVS 3.385	CC[C@@H](C)[C@H](NC)C(O)=O
OpenEye OEToolkits 2.0.7	CC[C@@H](C)[C@@H](C(=O)O)NC

Name:

N-methyl-L-alloisoleucine

ZINC:

ZINC000000163149

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).