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Summary Geometry Related PDB entries

QV0

Summary

Name:	(3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-piperidin]-2'-one
Formula:	C22 H19 Cl N2 O2
Formal charge:	0
Formula weight:	378.851 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-piperidin]-2'-one
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-1'-isoquinolin-4-yl-spiro[2,3-dihydrochromene-4,3'-piperidine]-2'-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2OCCC3(CCCN(C3=O)c3cncc4ccccc43)c2c1
InChI	InChI	1.06	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	InChI	1.06	SVWQDFXKODKDNW-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2OCC[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
SMILES	CACTVS	3.385	Clc1ccc2OCC[C]3(CCCN(C3=O)c4cncc5ccccc45)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCOc5c4cc(cc5)Cl

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