BioLiP

PDB

BioLiP

PDB CCD ID:

LTL

Number of entries in BioLiP:

Chemical formula:

C8 H16 O2

InChI:

InChI=1S/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3

InChIKey:

FGPMBONEKHYAHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CCC(=O)CCC(C)(C)O
ACDLabs 10.04	O=C(CC)CCC(O)(C)C

Name:

6-HYDROXY-6-METHYL-HEPTAN-3-ONE

DrugBank:

DB03711

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).