BioLiP

PDB

BioLiP

PDB CCD ID:

AYR

Number of entries in BioLiP:

Chemical formula:

C17 H19 N O3

InChI:

InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+

InChIKey:

MXXWOMGUGJBKIW-YPCIICBESA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3
OpenEye OEToolkits 2.0.6	c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
CACTVS 3.385	O=C(C=CC=Cc1ccc2OCOc2c1)N3CCCCC3
ACDLabs 12.01	C(c2ccc1OCOc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O
OpenEye OEToolkits 2.0.6	c1cc2c(cc1C=CC=CC(=O)N3CCCCC3)OCO2

Name:

(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

ChEMBL:

CHEMBL43185

DrugBank:

DB12582

ZINC:

ZINC000001529772

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).