BioLiP

PDB

BioLiP

PDB CCD ID:

3XX

Number of entries in BioLiP:

Chemical formula:

C7 H8 O3

InChI:

InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+

InChIKey:

CWXWDRXNERDGHE-HWKANZROSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC=C1C(=O)C(=C(O1)C)O
OpenEye OEToolkits 1.7.6	C/C=C/1\C(=O)C(=C(O1)C)O
CACTVS 3.370	C\C=C/1OC(=C(O)C/1=O)C
CACTVS 3.370	CC=C1OC(=C(O)C1=O)C
ACDLabs 12.01	O=C1C(\OC(=C1O)C)=C/C

Name:

(2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one

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).