BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6W

Number of entries in BioLiP:

Chemical formula:

C21 H23 N O3

InChI:

InChI=1S/C21H23NO3/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(23)22-17-9-10-18-19(14-17)25-13-12-24-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)

InChIKey:

GZTFUVZVLYUPRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)C=CC(=O)Nc2ccc3c(c2)OCCO3
CACTVS 3.385	CC(C)(C)c1ccc(\C=C\C(=O)Nc2ccc3OCCOc3c2)cc1
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)/C=C\C(=O)Nc2ccc3c(c2)OCCO3
CACTVS 3.385	CC(C)(C)c1ccc(C=CC(=O)Nc2ccc3OCCOc3c2)cc1

Name:

(~{Z})-3-(4-~{tert}-butylphenyl)-~{N}-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;
AMG9810

ChEMBL:

CHEMBL235079

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).