BioLiP

PDB

BioLiP

PDB CCD ID:

DZ7

Number of entries in BioLiP:

Chemical formula:

C24 H27 N O3

InChI:

InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+

InChIKey:

LPMOTUSFDTTWJL-UDWIEESQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1OC)C(=O)C(=CC3CCN(CC3)Cc4ccccc4)C2
CACTVS 3.385	COc1cc2CC(=CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1OC)C(=O)/C(=C/C3CCN(CC3)Cc4ccccc4)/C2
CACTVS 3.385	COc1cc2CC(=C/C3CCN(CC3)Cc4ccccc4)\C(=O)c2cc1OC

Name:

(2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one

ChEMBL:

CHEMBL168938

ZINC:

ZINC000000597028

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).