BioLiP

PDB

BioLiP

PDB CCD ID:

PWH

Number of entries in BioLiP:

Chemical formula:

C14 H16 O4

InChI:

InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+

InChIKey:

TTYOHMFLCXENHR-GQCTYLIASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OC\C=C(/C)C)\C=C\c1cc(O)c(O)cc1
CACTVS 3.385	CC(C)=CCOC(=O)C=Cc1ccc(O)c(O)c1
OpenEye OEToolkits 1.7.6	CC(=CCOC(=O)C=Cc1ccc(c(c1)O)O)C
OpenEye OEToolkits 1.7.6	CC(=CCOC(=O)/C=C/c1ccc(c(c1)O)O)C
CACTVS 3.385	CC(C)=CCOC(=O)/C=C/c1ccc(O)c(O)c1

Name:

3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

ChEMBL:

CHEMBL471184

ZINC:

ZINC000001531861

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).