BioLiP

PDB

BioLiP

PDB CCD ID:

QV0

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl N2 O2

InChI:

InChI=1S/C22H19ClN2O2/c23-16-6-7-20-18(12-16)22(9-11-27-20)8-3-10-25(21(22)26)19-14-24-13-15-4-1-2-5-17(15)19/h1-2,4-7,12-14H,3,8-11H2/t22-/m1/s1

InChIKey:

SVWQDFXKODKDNW-JOCHJYFZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc2OCCC3(CCCN(C3=O)c3cncc4ccccc43)c2c1
CACTVS 3.385	Clc1ccc2OCC[C]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl
CACTVS 3.385	Clc1ccc2OCC[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCOc5c4cc(cc5)Cl

Name:

(3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-piperidin]-2'-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).