BioLiP

PDB

BioLiP

PDB CCD ID:

B2P

Number of entries in BioLiP:

Chemical formula:

C4 H7 Br O2

InChI:

InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)

InChIKey:

XXSPGBOGLXKMDU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(Br)C(O)=O
ACDLabs 12.01	BrC(C(=O)O)(C)C
OpenEye OEToolkits 1.7.6	CC(C)(C(=O)O)Br

Name:

2-bromo-2-methylpropanoic acid

ZINC:

ZINC000001672520

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).