BioLiP

PDB

BioLiP

PDB CCD ID:

KP1

Number of entries in BioLiP:

Chemical formula:

C7 H16 O2

InChI:

InChI=1S/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3

InChIKey:

DBTGFWMBFZBBEF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)(O)CC(C)(C)O
OpenEye OEToolkits 1.7.6	CC(C)(CC(C)(C)O)O
ACDLabs 12.01	OC(C)(C)CC(O)(C)C

Name:

2,4-dimethylpentane-2,4-diol

ZINC:

ZINC000000388623

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).