BioLiP

PDB

BioLiP

PDB CCD ID:

3RN

Number of entries in BioLiP:

Chemical formula:

C6 H8 O2

InChI:

InChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h2,7H,1,3-4H2

InChIKey:

DQTFESRTIZHRRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C(=CCC1)CO
OpenEye OEToolkits 1.7.2	C1CC(=O)C(=C1)CO
CACTVS 3.370	OCC1=CCCC1=O

Name:

2-(hydroxymethyl)cyclopent-2-en-1-one

ZINC:

ZINC000001568570

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).