BioLiP

PDB

BioLiP

PDB CCD ID:

28J

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+/m0/s1

InChIKey:

AGPKZVBTJJNPAG-CRCLSJGQSA-N

SMILES:

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

Name:

D-alloisoleucine

ChEMBL:

CHEMBL4239366

ZINC:

ZINC000000388314

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).