BioLiP

PDB

BioLiP

PDB CCD ID:

ILM

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O2

InChI:

InChI=1S/C7H15NO2/c1-4-5(2)6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t5-,6-/m0/s1

InChIKey:

YXMMTUJDQTVJEN-WDSKDSINSA-N

SMILES:

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

Name:

methyl L-isoleucinate

ChEMBL:

CHEMBL1229072

ZINC:

ZINC000054969026

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).