BioLiP

PDB

BioLiP

PDB CCD ID:

9J6

Number of entries in BioLiP:

Chemical formula:

C8 H14 O4

InChI:

InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)

InChIKey:

UZNLHJCCGYKCIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)CCCCC(=O)O
CACTVS 3.385	CCOC(=O)CCCCC(O)=O
ACDLabs 12.01	O=C(O)CCCCC(=O)OCC

Name:

6-ethoxy-6-oxohexanoic acid;
Adipic acid monoethyl ester

ZINC:

ZINC000001648296

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).