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Summary Geometry Related PDB entries

QOC

Summary

Name:	(3R)-3-(3,4-dichlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
Formula:	C20 H16 Cl2 N2 O
Formal charge:	0
Formula weight:	371.26 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-(3,4-dichlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
OpenEye OEToolkits	2.0.7	(3~{R})-3-(3,4-dichlorophenyl)-1-isoquinolin-4-yl-piperidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)C1CCCN(c2cncc3ccccc23)C1=O
InChI	InChI	1.06	InChI=1S/C20H16Cl2N2O/c21-17-8-7-13(10-18(17)22)16-6-3-9-24(20(16)25)19-12-23-11-14-4-1-2-5-15(14)19/h1-2,4-5,7-8,10-12,16H,3,6,9H2/t16-/m1/s1
InChIKey	InChI	1.06	CJNMPNBDTPWBLB-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1Cl)[C@H]2CCCN(C2=O)c3cncc4ccccc34
SMILES	CACTVS	3.385	Clc1ccc(cc1Cl)[CH]2CCCN(C2=O)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(c(c4)Cl)Cl

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