BioLiP

PDB

BioLiP

PDB CCD ID:

PBL

Number of entries in BioLiP:

Chemical formula:

C5 H12 O4

InChI:

InChI=1S/C5H12O4/c1-4(6,7)3-5(2,8)9/h6-9H,3H2,1-2H3

InChIKey:

VNRDADQWVXLHCQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(O)(O)CC(C)(O)O
ACDLabs 12.01	OC(O)(C)CC(O)(O)C
OpenEye OEToolkits 1.7.0	CC(CC(C)(O)O)(O)O

Name:

pentane-2,2,4,4-tetrol

ZINC:

ZINC000064754859

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).