BioLiP

PDB

BioLiP

PDB CCD ID:

6ZE

Number of entries in BioLiP:

Chemical formula:

C17 H18 O3

InChI:

InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3

InChIKey:

ADGUVFJYVNRVPX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC1=C(C)c2cc3c(C)c(C)oc3cc2OC1=O
OpenEye OEToolkits 2.0.5	CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C
ACDLabs 12.01	c32c(cc1c(c(C)oc1c2)C)C(C)=C(C(=O)O3)CCC

Name:

2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one

ChEMBL:

CHEMBL4099822

ZINC:

ZINC000000095245

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).