BioLiP

PDB

BioLiP

PDB CCD ID:

A1H6S

Number of entries in BioLiP:

Chemical formula:

C5 H8 O5

InChI:

InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1

InChIKey:

XFTRTWQBIOMVPK-YFKPBYRVSA-N

SMILES:

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

Name:

(2~{S})-2-methyl-2-oxidanyl-butanedioic 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).