BioLiP

PDB

BioLiP

PDB CCD ID:

5O6

Number of entries in BioLiP:

Chemical formula:

C11 H12 O3

InChI:

InChI=1S/C11H12O3/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+

InChIKey:

FUINODAYLGQWJL-BQYQJAHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	C/C(=C\C(=O)O)/c1ccc(cc1)OC
CACTVS 3.385	COc1ccc(cc1)C(C)=CC(O)=O
CACTVS 3.385	COc1ccc(cc1)\C(C)=C\C(O)=O
OpenEye OEToolkits 2.0.4	CC(=CC(=O)O)c1ccc(cc1)OC

Name:

(~{E})-3-(4-methoxyphenyl)but-2-enoic acid

ZINC:

ZINC000005046521

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).