BioLiP

PDB

BioLiP

PDB CCD ID:

PWF

Number of entries in BioLiP:

Chemical formula:

C18 H18 O4

InChI:

InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+

InChIKey:

CZQNYPBIOHVQQN-CSKARUKUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccc1O)\C=C\C(=O)OCCc2ccccc2
CACTVS 3.385 OpenEye OEToolkits 1.7.6	COc1cc(ccc1O)C=CC(=O)OCCc2ccccc2
OpenEye OEToolkits 1.7.6	COc1cc(ccc1O)/C=C/C(=O)OCCc2ccccc2
ACDLabs 12.01	O=C(OCCc1ccccc1)\C=C\c2cc(OC)c(O)cc2

Name:

2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

ChEMBL:

CHEMBL442022

ZINC:

ZINC000001642021

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).