BioLiP

PDB

BioLiP

PDB CCD ID:

4JI

Number of entries in BioLiP:

Chemical formula:

C23 H27 N O6

InChI:

InChI=1S/C23H27NO6/c1-15(25)24-11-10-16-13-22(29-4)23(30-5)14-19(16)20(26)8-6-17-12-18(27-2)7-9-21(17)28-3/h6-9,12-14H,10-11H2,1-5H3,(H,24,25)/b8-6+

InChIKey:

LAUMQBPBNOMJLM-SOFGYWHQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(OC)c(C=CC(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
OpenEye OEToolkits 2.0.7	CC(=O)NCCc1cc(c(cc1C(=O)C=Cc2cc(ccc2OC)OC)OC)OC
CACTVS 3.385	COc1ccc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
OpenEye OEToolkits 2.0.7	CC(=O)NCCc1cc(c(cc1C(=O)/C=C/c2cc(ccc2OC)OC)OC)OC

Name:

N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide

ChEMBL:

CHEMBL2030214

ZINC:

ZINC000004040510

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).