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Summary Geometry Related PDB entries

OZC

Summary

Name:	(3S)-3-(4-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
Formula:	C20 H17 Cl N2 O
Formal charge:	0
Formula weight:	336.815 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)C1CCCN(c2cncc3ccccc23)C1=O
InChI	InChI	1.06	InChI=1S/C20H17ClN2O/c21-16-9-7-14(8-10-16)18-6-3-11-23(20(18)24)19-13-22-12-15-4-1-2-5-17(15)19/h1-2,4-5,7-10,12-13,18H,3,6,11H2/t18-/m0/s1
InChIKey	InChI	1.06	SHKWJYBWRXZSMY-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1)[C@@H]2CCCN(C2=O)c3cncc4ccccc34
SMILES	CACTVS	3.385	Clc1ccc(cc1)[CH]2CCCN(C2=O)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(cc4)Cl

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