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Summary Geometry Related PDB entries

QY6

Summary

Name:	(3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one
Formula:	C22 H20 Cl N3 O
Formal charge:	0
Formula weight:	377.867 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-1'-isoquinolin-4-yl-spiro[2,3-dihydro-1~{H}-quinoline-4,3'-piperidine]-2'-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(CCCC11CCNc2ccc(Cl)cc21)c1cncc2ccccc21
InChI	InChI	1.06	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	InChI	1.06	GMEVLWIDIJTOMX-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2NCC[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
SMILES	CACTVS	3.385	Clc1ccc2NCC[C]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4cc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCNc5c4cc(cc5)Cl

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