BioLiP

PDB

BioLiP

PDB CCD ID:

LML

Number of entries in BioLiP:

Chemical formula:

C7 H12 O4

InChI:

InChI=1S/C7H12O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)

InChIKey:

FTKIARCSSZWRFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)CC(C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C)CC(C(=O)O)C(=O)O
ACDLabs 10.04	O=C(O)C(C(=O)O)CC(C)C

Name:

ISOBUTYL MALONIC ACID

ZINC:

ZINC000001716647

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).