BioLiP

PDB

BioLiP

PDB CCD ID:

YWD

Number of entries in BioLiP:

Chemical formula:

C6 H8 O3

InChI:

InChI=1S/C6H8O3/c1-2-4-9-5-3-6(7)8/h1H,3-5H2,(H,7,8)

InChIKey:

GMFDYXLFHSFUHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#CCOCCC(=O)O
CACTVS 3.385	OC(=O)CCOCC#C
ACDLabs 12.01	O=C(O)CCOCC#C

Name:

3-[(prop-2-yn-1-yl)oxy]propanoic acid

ZINC:

ZINC000001639909

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).