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Summary Geometry Related PDB entries

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Summary

Name:	1-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-one
Formula:	C20 H16 Cl N3 O2
Formal charge:	0
Formula weight:	365.813 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-one
OpenEye OEToolkits	2.0.7	1-(3-chlorophenyl)-4-isoquinolin-4-ylcarbonyl-piperazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cncc2ccccc21)N1CC(=O)N(CC1)c1cccc(Cl)c1
InChI	InChI	1.06	InChI=1S/C20H16ClN3O2/c21-15-5-3-6-16(10-15)24-9-8-23(13-19(24)25)20(26)18-12-22-11-14-4-1-2-7-17(14)18/h1-7,10-12H,8-9,13H2
InChIKey	InChI	1.06	OMBIOAUKLYASJI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(c1)N2CCN(CC2=O)C(=O)c3cncc4ccccc34
SMILES	CACTVS	3.385	Clc1cccc(c1)N2CCN(CC2=O)C(=O)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2C(=O)N3CCN(C(=O)C3)c4cccc(c4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cncc2C(=O)N3CCN(C(=O)C3)c4cccc(c4)Cl

226707

數據於2024-10-30公開中

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