BioLiP

PDB

BioLiP

PDB CCD ID:

A1BFB

Number of entries in BioLiP:

Chemical formula:

C14 H14 O4

InChI:

InChI=1S/C14H14O4/c1-3-4-10-7-14(16)18-13-8-11(17-9(2)15)5-6-12(10)13/h5-8H,3-4H2,1-2H3

InChIKey:

LYHONYWOPDLTBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(=O)Oc1ccc2c(c1)OC(=O)C=C2CCC
OpenEye OEToolkits 3.1.0.0	CCCC1=CC(=O)Oc2c1ccc(c2)OC(=O)C
CACTVS 3.385	CCCC1=CC(=O)Oc2cc(OC(C)=O)ccc12

Name:

2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate

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).