BioLiP

PDB

BioLiP

PDB CCD ID:

BIU

Number of entries in BioLiP:

Chemical formula:

C6 H12 Br N O2

InChI:

InChI=1S/C6H12BrNO2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1

InChIKey:

NKCINOJOELVWGT-WHFBIAKZSA-N

SMILES:

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

Name:

5-bromo-L-isoleucine

ZINC:

ZINC000058627067

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).