BioLiP

PDB

BioLiP

PDB CCD ID:

IIL

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O2

InChI:

InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1

InChIKey:

AGPKZVBTJJNPAG-UHNVWZDZSA-N

SMILES:

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

Name:

ISO-ISOLEUCINE;
ALLO-ISOLEUCINE

ChEMBL:

CHEMBL56053

DrugBank:

DB01739

ZINC:

ZINC000000388312

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).