BioLiP

PDB

BioLiP

PDB CCD ID:

RKC

Number of entries in BioLiP:

Chemical formula:

C21 H17 Cl N2 O2

InChI:

InChI=1S/C21H17ClN2O2/c22-15-5-6-19-17(11-15)21(8-10-26-19)7-9-24(20(21)25)18-13-23-12-14-3-1-2-4-16(14)18/h1-6,11-13H,7-10H2/t21-/m1/s1

InChIKey:

ZNASZZIYVWAOJK-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl
CACTVS 3.385	Clc1ccc2OCC[C]3(CCN(C3=O)c4cncc5ccccc45)c2c1
CACTVS 3.385	Clc1ccc2OCC[C@]3(CCN(C3=O)c4cncc5ccccc45)c2c1
ACDLabs 12.01	Clc1ccc2OCCC3(CCN(C3=O)c3cncc4ccccc43)c2c1

Name:

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