BioLiP

PDB

BioLiP

PDB CCD ID:

VPM

Number of entries in BioLiP:

Chemical formula:

C7 H12 O5

InChI:

InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1

InChIKey:

BITYXLXUCSKTJS-ZETCQYMHSA-N

SMILES:

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

Name:

(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid

ZINC:

ZINC000000389562

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).