BioLiP

PDB

BioLiP

PDB CCD ID:

DZ0

Number of entries in BioLiP:

Chemical formula:

C23 H25 N O2

InChI:

InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+

InChIKey:

CNIWTTNRVIMZIP-DEDYPNTBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1)CC(=CC3CCN(CC3)Cc4ccccc4)C2=O
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1)C/C(=C\C3CCN(CC3)Cc4ccccc4)/C2=O
CACTVS 3.385	COc1ccc2c(CC(=C/C3CCN(CC3)Cc4ccccc4)\C2=O)c1

Name:

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

ChEMBL:

CHEMBL3818084

ZINC:

ZINC000137817655

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).