BioLiP

PDB

BioLiP

PDB CCD ID:

QD8

Number of entries in BioLiP:

Chemical formula:

C9 H14 O5

InChI:

InChI=1S/C9H14O5/c1-2-3-4-6(5-7(10)11)8(12)9(13)14/h6H,2-5H2,1H3,(H,10,11)(H,13,14)/t6-/m0/s1

InChIKey:

RVKQLIHFWCFUHE-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[C@@H](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 3.1.0.0	CCCCC(CC(=O)O)C(=O)C(=O)O
OpenEye OEToolkits 3.1.0.0	CCCC[C@@H](CC(=O)O)C(=O)C(=O)O
CACTVS 3.385	CCCC[CH](CC(O)=O)C(=O)C(O)=O

Name:

(S)-3-butyl-2-oxopentanedioic acid;
(3~{S})-3-butyl-2-oxidanylidene-pentanedioic acid

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).