BioLiP

PDB

BioLiP

PDB CCD ID:

QAP

Number of entries in BioLiP:

Chemical formula:

C17 H16 O4

InChI:

InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+

InChIKey:

SWUARLUWKZWEBQ-VQHVLOKHSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CCOC(=O)/C=C/c2ccc(c(c2)O)O
CACTVS 3.370	Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
ACDLabs 12.01	O=C(OCCc1ccccc1)\C=C\c2cc(O)c(O)cc2

Name:

2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

ChEMBL:

CHEMBL319244

ZINC:

ZINC000000001083

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).