BioLiP

PDB

BioLiP

PDB CCD ID:

QY6

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N3 O

InChI:

InChI=1S/C22H20ClN3O/c23-16-6-7-19-18(12-16)22(9-10-25-19)8-3-11-26(21(22)27)20-14-24-13-15-4-1-2-5-17(15)20/h1-2,4-7,12-14,25H,3,8-11H2/t22-/m1/s1

InChIKey:

GMEVLWIDIJTOMX-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4cc(cc5)Cl
ACDLabs 12.01	O=C1N(CCCC11CCNc2ccc(Cl)cc21)c1cncc2ccccc21
CACTVS 3.385	Clc1ccc2NCC[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
CACTVS 3.385	Clc1ccc2NCC[C]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCNc5c4cc(cc5)Cl

Name:

(3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-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).