BioLiP

PDB

BioLiP

PDB CCD ID:

02X

Number of entries in BioLiP:

Chemical formula:

C7 H12 O4

InChI:

InChI=1S/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1

InChIKey:

RKAFKUROUOLPOL-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)[C@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2	CC(C)[C@H](CC(=O)O)C(=O)O
OpenEye OEToolkits 1.7.2	CC(C)C(CC(=O)O)C(=O)O
ACDLabs 12.01	O=C(O)C(CC(=O)O)C(C)C
CACTVS 3.370	CC(C)[CH](CC(O)=O)C(O)=O

Name:

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

ZINC:

ZINC000002046447

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).