BioLiP

PDB

BioLiP

PDB CCD ID:

QVW

Number of entries in BioLiP:

Chemical formula:

C8 H12 O5

InChI:

InChI=1S/C8H12O5/c1-2-3-5(4-6(9)10)7(11)8(12)13/h5H,2-4H2,1H3,(H,9,10)(H,12,13)/t5-/m0/s1

InChIKey:

RICKOBMVUQRAMO-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC[C@@H](CC(O)=O)C(=O)C(O)=O
OpenEye OEToolkits 2.0.7	CCC[C@@H](CC(=O)O)C(=O)C(=O)O
OpenEye OEToolkits 2.0.7	CCCC(CC(=O)O)C(=O)C(=O)O
CACTVS 3.385	CCC[CH](CC(O)=O)C(=O)C(O)=O

Name:

3-propyl-2-oxoglutarate;
(3~{S})-2-oxidanylidene-3-propyl-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).