BioLiP

PDB

BioLiP

PDB CCD ID:

A1D61

Number of entries in BioLiP:

Chemical formula:

C26 H27 N O6

InChI:

InChI=1S/C26H27NO6/c1-31-20-9-11-24(32-2)21(16-20)22(14-18-6-10-23(29)25(15-18)33-3)26(30)27-13-12-17-4-7-19(28)8-5-17/h4-11,14-16,28-29H,12-13H2,1-3H3,(H,27,30)/b22-14+

InChIKey:

ZZTHOXZXWINLQI-HYARGMPZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(OC)c(c1)\C(=C/c2ccc(O)c(OC)c2)C(=O)NCCc3ccc(O)cc3
CACTVS 3.385	COc1ccc(OC)c(c1)C(=Cc2ccc(O)c(OC)c2)C(=O)NCCc3ccc(O)cc3
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)C(=Cc2ccc(c(c2)OC)O)C(=O)NCCc3ccc(cc3)O)OC
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)/C(=C\c2ccc(c(c2)OC)O)/C(=O)NCCc3ccc(cc3)O)OC

Name:

(~{E})-2-(2,5-dimethoxyphenyl)-~{N}-[2-(4-hydroxyphenyl)ethyl]-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

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).