BioLiP

PDB

BioLiP

PDB CCD ID:

A1CA1

Number of entries in BioLiP:

Chemical formula:

C5 H8 O7

InChI:

InChI=1S/C5H8O7/c6-3(7)1-2-5(10,12-11)4(8)9/h10-11H,1-2H2,(H,6,7)(H,8,9)/t5-/m0/s1

InChIKey:

IHRVEKFTFSYRQQ-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OO[C@@](O)(CCC(O)=O)C(O)=O
CACTVS 3.385	OO[C](O)(CCC(O)=O)C(O)=O
OpenEye OEToolkits 3.1.0.0	C(CC(C(=O)O)(O)OO)C(=O)O
OpenEye OEToolkits 3.1.0.0	C(C[C@](C(=O)O)(O)OO)C(=O)O
ACDLabs 14.52	OC(=O)CCC(O)(OO)C(=O)O

Name:

(2S)-2-hydroperoxy-2-hydroxypentanedioic 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).