BioLiP

PDB

BioLiP

PDB CCD ID:

JO3

Number of entries in BioLiP:

Chemical formula:

C5 H8 O4

InChI:

InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1

InChIKey:

WXUAQHNMJWJLTG-GSVOUGTGSA-N

SMILES:

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

Name:

(2R)-2-methylbutanedioic acid

ZINC:

ZINC000000391200

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).