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Summary Geometry Related PDB entries

OWC

Summary

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)C1CCCN(c2cncc3ccccc23)C1=O
InChI	InChI	1.06	InChI=1S/C20H17ClN2O/c21-16-7-3-6-14(11-16)18-9-4-10-23(20(18)24)19-13-22-12-15-5-1-2-8-17(15)19/h1-3,5-8,11-13,18H,4,9-10H2/t18-/m0/s1
InChIKey	InChI	1.06	WATOKUBUEBNRTN-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(c1)[C@@H]2CCCN(C2=O)c3cncc4ccccc34
SMILES	CACTVS	3.385	Clc1cccc(c1)[CH]2CCCN(C2=O)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4cccc(c4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2N3CCCC(C3=O)c4cccc(c4)Cl

227111

数据于2024-11-06公开中

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