BioLiP

PDB

BioLiP

PDB CCD ID:

A1CLN

Number of entries in BioLiP:

Chemical formula:

C26 H27 N3 O2

InChI:

InChI=1S/C26H27N3O2/c1-18-15-20(8-12-27-18)22-6-7-23-24(30)16-26(31-25(23)19(22)2)9-13-29(14-10-26)17-21-5-3-4-11-28-21/h3-8,11-12,15H,9-10,13-14,16-17H2,1-2H3

InChIKey:

FLGATGWICYMNLV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(ccn1)c2ccc3c(c2C)OC4(CCN(CC4)Cc5ccccn5)CC3=O
CACTVS 3.385	Cc1cc(ccn1)c2ccc3C(=O)CC4(CCN(CC4)Cc5ccccn5)Oc3c2C
ACDLabs 14.52	Cc1nccc(c1)c1ccc2c(OC3(CCN(CC3)Cc3ccccn3)CC2=O)c1C

Name:

(7M)-8-methyl-7-(2-methylpyridin-4-yl)-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).