BioLiP

PDB

BioLiP

PDB CCD ID:

A1CLD

Number of entries in BioLiP:

Chemical formula:

C21 H24 N2 O2

InChI:

InChI=1S/C21H24N2O2/c1-15-6-7-18-19(24)13-21(25-20(18)16(15)2)8-11-23(12-9-21)14-17-5-3-4-10-22-17/h3-7,10H,8-9,11-14H2,1-2H3

InChIKey:

ZJGZEFXFZOGTNZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1ccc2c(c1C)OC3(CCN(CC3)Cc4ccccn4)CC2=O
CACTVS 3.385	Cc1ccc2C(=O)CC3(CCN(CC3)Cc4ccccn4)Oc2c1C
ACDLabs 14.52	Cc1ccc2c(OC3(CCN(CC3)Cc3ccccn3)CC2=O)c1C

Name:

7,8-dimethyl-1'-[(pyridin-2-yl)methyl]spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one

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).