BioLiP

PDB

BioLiP

PDB CCD ID:

M1T

Number of entries in BioLiP:

Chemical formula:

C7 H14 O4

InChI:

InChI=1S/C7H14O4/c1-11-5-6(8)3-2-4-7(9)10/h7,9-10H,2-5H2,1H3

InChIKey:

SIDFLZMSYWLVLY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370 OpenEye OEToolkits 1.7.0	COCC(=O)CCCC(O)O
ACDLabs 12.01	O=C(CCCC(O)O)COC

Name:

6,6-dihydroxy-1-methoxyhexan-2-one

ZINC:

ZINC000058650404

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).