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Summary Geometry Related PDB entries

RKC

Summary

Name:	(3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidin]-2'-one
Formula:	C21 H17 Cl N2 O2
Formal charge:	0
Formula weight:	364.825 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'-pyrrolidin]-2'-one
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-1'-isoquinolin-4-yl-spiro[2,3-dihydrochromene-4,3'-pyrrolidine]-2'-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc2OCCC3(CCN(C3=O)c3cncc4ccccc43)c2c1
InChI	InChI	1.06	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	InChI	1.06	ZNASZZIYVWAOJK-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2OCC[C@]3(CCN(C3=O)c4cncc5ccccc45)c2c1
SMILES	CACTVS	3.385	Clc1ccc2OCC[C]3(CCN(C3=O)c4cncc5ccccc45)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl

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