BioLiP

PDB

BioLiP

PDB CCD ID:

3RL

Number of entries in BioLiP:

Chemical formula:

C16 H16 O3

InChI:

InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+

InChIKey:

VLEUZFDZJKSGMX-ONEGZZNKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(c1cc(cc(OC)c1)\C=C\c2ccc(O)cc2)C
OpenEye OEToolkits 1.9.2	COc1cc(cc(c1)OC)C=Cc2ccc(cc2)O
CACTVS 3.385	COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1
CACTVS 3.385	COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1
OpenEye OEToolkits 1.9.2	COc1cc(cc(c1)OC)/C=C/c2ccc(cc2)O

Name:

Pterostilbene

ChEMBL:

CHEMBL83527

DrugBank:

DB17939

ZINC:

ZINC000000899213

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).