BioLiP

PDB

BioLiP

PDB CCD ID:

ROQ

Number of entries in BioLiP:

Chemical formula:

C6 H8 O5

InChI:

InChI=1S/C6H8O5/c1-3(2-4(7)8)5(9)6(10)11/h3H,2H2,1H3,(H,7,8)(H,10,11)/t3-/m0/s1

InChIKey:

BJQIUPTURRAODO-VKHMYHEASA-N

SMILES:

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

Name:

(3~{S})-3-methyl-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).