BioLiP

PDB

BioLiP

PDB CCD ID:

TTY

Number of entries in BioLiP:

Chemical formula:

C9 H8 O4

InChI:

InChI=1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)

InChIKey:

FABBWECRHZNMDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1c2c(oc1)CCCC2=O
CACTVS 3.370	OC(=O)c1coc2CCCC(=O)c12
OpenEye OEToolkits 1.7.6	c1c(c2c(o1)CCCC2=O)C(=O)O

Name:

4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

ZINC:

ZINC000000108349

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).